Bump Phreecq to version 3.8.2

2025-12-15 16:18:22 +01:00 · 2024-10-23 13:43:30 +02:00 · 2024-10-23 13:43:30 +02:00 · 7cc00e335a
commit 7cc00e335a
parent 017d6bd69d
122 changed files with 144138 additions and 112010 deletions
--- a/.github/workflows/cmake.yml
+++ b/.github/workflows/cmake.yml
@ -44,6 +44,8 @@ jobs:
        os: [macos-latest, ubuntu-latest, windows-latest]
    runs-on: ${{ matrix.os }}
    env:
      BUILD_DIR: _ctest  # set in ctest.cmake
    steps:
    - uses: actions/checkout@v4
@ -68,9 +70,97 @@ jobs:
    - name: Upload results
      uses: actions/upload-artifact@v4
      with:
-        name: ${{ matrix.os }}-test-results
+        name: ${{ matrix.os }}-${{ github.job }}-results
-        path: ${{ github.workspace }}/_ctest/Testing/
+        path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
  test-shared:
    strategy:
      fail-fast: false
      matrix:
        os: [macos-latest, ubuntu-latest, windows-latest]
    runs-on: ${{ matrix.os }}
    env:
      BUILD_DIR: _ctest_shared  # set in ctest-shared.cmake
    steps:
    - uses: actions/checkout@v4
    - name: Install ninja valgrind (Linux)
      if: runner.os == 'Linux'
      run: sudo apt-get update && sudo apt-get install -y ninja-build valgrind
    - name: Install ninja (macOS)
      if: runner.os == 'macOS'
      run: brew install ninja
    - name: Set up Visual Studio shell (Windows)
      if: runner.os == 'Windows'
      uses: egor-tensin/vs-shell@v2
      with:
        arch: x64
    - name: CTest
      run: ctest -S ctest-shared.cmake -V --output-on-failure --timeout 900
    - name: Upload results
      uses: actions/upload-artifact@v4
      with:
        name: ${{ matrix.os }}-${{ github.job }}-results
        path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
  test-clang:
    strategy:
      fail-fast: false
      matrix:
        os: [macos-latest, ubuntu-latest, windows-latest]
        shared_libs: [OFF, ON]
        enable_module: [OFF, ON]
    runs-on: ${{ matrix.os }}
    env:
      BUILD_DIR: _build
    steps:
    - uses: actions/checkout@v4
    - name: Install ninja valgrind (Linux)
      if: runner.os == 'Linux'
      run: sudo apt-get update && sudo apt-get install -y ninja-build clang valgrind
    - name: Install ninja (macOS)
      if: runner.os == 'macOS'
      run: brew install ninja
    - name: Set up Visual Studio shell (Windows)
      if: runner.os == 'Windows'
      uses: egor-tensin/vs-shell@v2
      with:
        arch: x64
    - name: CMake configure
      if: runner.os == 'Linux'
      run: CC=clang CXX=clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
    - name: CMake configure
      if: runner.os == 'macOS'
      run: CC=$(brew --prefix llvm@15)/bin/clang CXX=$(brew --prefix llvm@15)/bin/clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
    - name: CMake configure
      if: runner.os == 'Windows'
      run: cmake -B ${{ env.BUILD_DIR }} -A x64 -T "ClangCL" -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
    - name: CMake build
      run: cmake --build ${{ env.BUILD_DIR }}
    - name: CTest
      run: ctest --test-dir ${{ env.BUILD_DIR }}
    - name: Upload results
      uses: actions/upload-artifact@v4
      with:
        name: ${{ matrix.os }}-${{ github.job }}-SHARED=${{ matrix.shared_libs }}-MODULE=${{ matrix.enable_module }}-results
        path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
  chm:
    runs-on: windows-latest
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -271,6 +271,12 @@ if (MSVC_VERSION EQUAL 1400 OR MSVC_VERSION GREATER 1400)
  target_compile_definitions(IPhreeqc PUBLIC _SCL_SECURE_NO_WARNINGS)
 endif()
 if (WIN32 AND BUILD_SHARED_LIBS)
  # Required to build IMPLIB
  # (Seems to be automatically set when using Visual Studio as the generator)
  target_compile_definitions(IPhreeqc PRIVATE _WINDLL)
 endif()
 # Allow user to override POSTFIX properties (but mandate them so that
 # all builds can be installed to the same directory)
 if (NOT CMAKE_DEBUG_POSTFIX)
@ -409,10 +415,14 @@ if (STANDALONE_BUILD)
  if (BUILD_TESTING)  # may need to add MSVC version check
    include(FetchContent)
    # Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
    if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.24.0")
      cmake_policy(SET CMP0135 NEW)
    endif()    
    FetchContent_Declare(
      googletest
-      GIT_REPOSITORY https://github.com/google/googletest.git
+      URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz
      GIT_TAG        58d77fa8070e8cec2dc1ed015d66b454c8d78850 # release-1.12.1
      )
    mark_as_advanced(
@ -449,8 +459,11 @@ if (STANDALONE_BUILD)
    FetchContent_MakeAvailable(googletest)
    if (NOT googletest_POPULATED)
-      FetchContent_Populate(googletest)
+      # Always build googletest static
-      add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR})
+      set(SAVE_BUILD_SHARED_LIBS ${BUILD_SHARED_LIBS})
      set(BUILD_SHARED_LIBS OFF)
      FetchContent_MakeAvailable(googletest)
      set(BUILD_SHARED_LIBS ${SAVE_BUILD_SHARED_LIBS})
    endif()
    add_subdirectory(gtest)
--- a/R/Makefile
+++ b/R/Makefile
@ -32,9 +32,13 @@ DBS = \
 	ex15.ascii \
 	frezchem.ascii \
 	iso.ascii \
 	Kinec_v3.ascii \
 	Kinec.v2.ascii \
 	llnl.ascii \
 	minteq.ascii \
 	minteq.v4.ascii \
 	phreeqc_rates.ascii \
 	PHREEQC_ThermoddemV1.10_15Dec2020.ascii \
 	phreeqc.ascii \
 	pitzer.ascii \
 	sit.ascii \
--- a/R/R.cpp
+++ b/R/R.cpp
@ -30,14 +30,14 @@ accumLine(SEXP line)
  const char* str_in;
  // check args
-  if (!isString(line) || length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) {
+  if (!Rf_isString(line) || Rf_length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) {
-    error("AccumulateLine:line is not a single string\n");
+    Rf_error("AccumulateLine:line is not a single string\n");
  }
  if (STRING_ELT(line, 0) != NA_STRING) {
    str_in = CHAR(STRING_ELT(line, 0));
    if (R::singleton().AccumulateLine(str_in) != VR_OK) {
-      error("%s", R::singleton().GetErrorString());
+      Rf_error("%s", R::singleton().GetErrorString());
    }
  }
@ -50,18 +50,18 @@ accumLineLst(SEXP line)
  const char* str_in;
  // check args
-  if (!isString(line)) {
+  if (!Rf_isString(line)) {
-    error("a character vector argument expected");
+    Rf_error("a character vector argument expected");
  }
-  int n = length(line);
+  int n = Rf_length(line);
  //std::ostringstream oss;
  for (int i = 0; i < n; ++i) {
    if (STRING_ELT(line, i) != NA_STRING) {
      str_in = CHAR(STRING_ELT(line, 0));
      if (R::singleton().AccumulateLine(str_in) != VR_OK) {
-        error("%s", R::singleton().GetErrorString());
+        Rf_error("%s", R::singleton().GetErrorString());
      }
    }
  }
@ -90,10 +90,10 @@ getAccumLines(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -132,22 +132,22 @@ getCol(int ncol)
  if (ns) {
    // all strings
-    PROTECT(ans = allocVector(STRSXP, rows-1));
+    Rf_protect(ans = Rf_allocVector(STRSXP, rows-1));
    for (int r = 1; r < rows; ++r) {
      VarInit(&vv);
      R::singleton().GetSelectedOutputValue(r, ncol, &vv);
      switch (vv.type) {
      case TT_EMPTY:
-        SET_STRING_ELT(ans, r-1, mkChar(""));
+        SET_STRING_ELT(ans, r-1, Rf_mkChar(""));
        break;
      case TT_ERROR:
        switch (vv.u.vresult) {
-        case VR_OK:          SET_STRING_ELT(ans, r-1, mkChar("VR_OK"));          break;
+        case VR_OK:          SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OK"));          break;
-        case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, mkChar("VR_OUTOFMEMORY")); break;
+        case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OUTOFMEMORY")); break;
-        case VR_BADVARTYPE:  SET_STRING_ELT(ans, r-1, mkChar("VR_BADVARTYPE"));  break;
+        case VR_BADVARTYPE:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_BADVARTYPE"));  break;
-        case VR_INVALIDARG:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDARG"));  break;
+        case VR_INVALIDARG:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDARG"));  break;
-        case VR_INVALIDROW:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDROW"));  break;
+        case VR_INVALIDROW:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDROW"));  break;
-        case VR_INVALIDCOL:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDCOL"));  break;
+        case VR_INVALIDCOL:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDCOL"));  break;
        }
        break;
      case TT_LONG:
@ -156,7 +156,7 @@ getCol(int ncol)
        } else {
          snprintf(buffer, sizeof(buffer), "%ld", vv.u.lVal);
        }
-        SET_STRING_ELT(ans, r-1, mkChar(buffer));
+        SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer));
        break;
      case TT_DOUBLE:
        if (vv.u.dVal == -999.999 || vv.u.dVal == -99.) {
@ -164,10 +164,10 @@ getCol(int ncol)
        } else {
          snprintf(buffer, sizeof(buffer), "%g", vv.u.dVal);
        }
-        SET_STRING_ELT(ans, r-1, mkChar(buffer));
+        SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer));
        break;
      case TT_STRING:
-        SET_STRING_ELT(ans, r-1, mkChar(vv.u.sVal));
+        SET_STRING_ELT(ans, r-1, Rf_mkChar(vv.u.sVal));
        break;
      }
      VarClear(&vv);
@ -176,7 +176,7 @@ getCol(int ncol)
  } // if (ns)
  else if (nd) {
    // all reals
-    PROTECT(ans = allocVector(REALSXP, rows-1));
+    Rf_protect(ans = Rf_allocVector(REALSXP, rows-1));
    for (int r = 1; r < rows; ++r) {
      VarInit(&vv);
      R::singleton().GetSelectedOutputValue(r, ncol, &vv);
@ -210,7 +210,7 @@ getCol(int ncol)
  } // if (nd)
  else if (nl) {
    // all ints
-    PROTECT(ans = allocVector(INTSXP, rows-1));
+    Rf_protect(ans = Rf_allocVector(INTSXP, rows-1));
    for (int r = 1; r < rows; ++r) {
      VarInit(&vv);
      R::singleton().GetSelectedOutputValue(r, ncol, &vv);
@ -237,7 +237,7 @@ getCol(int ncol)
  } // if (nl)
  else {
    // all NA
-    PROTECT(ans = allocVector(INTSXP, rows-1));
+    Rf_protect(ans = Rf_allocVector(INTSXP, rows-1));
    for (int r = 1; r < rows; ++r) {
      INTEGER(ans)[r-1] = NA_INTEGER;
    } // for
@ -250,8 +250,8 @@ SEXP
 getDumpFileName(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetDumpFileName()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetDumpFileName()));
  UNPROTECT(1);
  return ans;
 }
@ -270,10 +270,10 @@ getDumpStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -284,8 +284,8 @@ SEXP
 getErrorFileName(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetErrorFileName()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetErrorFileName()));
  UNPROTECT(1);
  return ans;
 }
@ -294,7 +294,7 @@ SEXP
 getDumpFileOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetDumpFileOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -309,7 +309,7 @@ SEXP
 getDumpStringOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetDumpStringOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -324,7 +324,7 @@ SEXP
 getErrorFileOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetErrorFileOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -339,7 +339,7 @@ SEXP
 getErrorStringOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetErrorStringOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -354,7 +354,7 @@ SEXP
 getLogFileOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetLogFileOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -369,7 +369,7 @@ SEXP
 getLogStringOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetLogStringOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -384,7 +384,7 @@ SEXP
 getOutputStringOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetOutputStringOn()) {
    LOGICAL(ans)[0] = TRUE;
  }
@ -409,10 +409,10 @@ getErrorStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -423,8 +423,8 @@ SEXP
 getLogFileName(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetLogFileName()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetLogFileName()));
  UNPROTECT(1);
  return ans;
 }
@ -443,10 +443,10 @@ getLogStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -457,8 +457,8 @@ SEXP
 getOutputFileName(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetOutputFileName()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetOutputFileName()));
  UNPROTECT(1);
  return ans;
 }
@ -467,7 +467,7 @@ SEXP
 getOutputFileOn(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(LGLSXP, 1));
+  Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
  if (R::singleton().GetOutputFileOn()) {
    LOGICAL(ans)[0] = 1;
  }
@ -492,10 +492,10 @@ getOutputStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -507,13 +507,13 @@ getSelectedOutputFileName(SEXP nuser)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isInteger(nuser) || length(nuser) != 1) {
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
-    error("GetSelectedOutputFileName:nuser must be a single integer\n");
+    Rf_error("GetSelectedOutputFileName:nuser must be a single integer\n");
  }
  int save = R::singleton().GetCurrentSelectedOutputUserNumber();
  R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetSelectedOutputFileName()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetSelectedOutputFileName()));
  UNPROTECT(1);
  R::singleton().SetCurrentSelectedOutputUserNumber(save);
  return ans;
@ -533,10 +533,10 @@ getSelectedOutputStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -555,21 +555,21 @@ getSelectedOutputStringsLst(void)
    SEXP so;
    char buffer[80];
-    PROTECT(list = allocVector(VECSXP, n));
+    Rf_protect(list = Rf_allocVector(VECSXP, n));
-    PROTECT(attr = allocVector(STRSXP, n));
+    Rf_protect(attr = Rf_allocVector(STRSXP, n));
    int save = R::singleton().GetCurrentSelectedOutputUserNumber();
    for (int i = 0; i < n; ++i) {
      int d = R::singleton().GetNthSelectedOutputUserNumber(i);
      ::snprintf(buffer, sizeof(buffer), "n%d", d);
-      SET_STRING_ELT(attr, i, mkChar(buffer));
+      SET_STRING_ELT(attr, i, Rf_mkChar(buffer));
      R::singleton().SetCurrentSelectedOutputUserNumber(d);
-      PROTECT(so = getSelectedOutputStrings());
+      Rf_protect(so = getSelectedOutputStrings());
      SET_VECTOR_ELT(list, i, so);
      UNPROTECT(1);
    }
    R::singleton().SetCurrentSelectedOutputUserNumber(save);
-    setAttrib(list, R_NamesSymbol, attr);
+    Rf_setAttrib(list, R_NamesSymbol, attr);
    UNPROTECT(2);
  }
@ -600,34 +600,34 @@ getSelOut(void)
    return list;
  }
-  PROTECT(list = allocVector(VECSXP, cols));
+  Rf_protect(list = Rf_allocVector(VECSXP, cols));
-  PROTECT(attr = allocVector(STRSXP, cols));
+  Rf_protect(attr = Rf_allocVector(STRSXP, cols));
  for (c = 0; c < cols; ++c) {
    VarInit(&vn);
    R::singleton().GetSelectedOutputValue(0, c, &vn);
-    PROTECT(col = getCol(c));
+    Rf_protect(col = getCol(c));
    SET_VECTOR_ELT(list, c, col);
-    SET_STRING_ELT(attr, c, mkChar(vn.u.sVal));
+    SET_STRING_ELT(attr, c, Rf_mkChar(vn.u.sVal));
    UNPROTECT(1);
    VarClear(&vn);
  }
-  setAttrib(list, R_NamesSymbol, attr);
+  Rf_setAttrib(list, R_NamesSymbol, attr);
  // Turn the data "list" into a "data.frame"
  // see model.c
-  PROTECT(klass = mkString("data.frame"));
+  Rf_protect(klass = Rf_mkString("data.frame"));
-  setAttrib(list, R_ClassSymbol, klass);
+  Rf_setAttrib(list, R_ClassSymbol, klass);
  UNPROTECT(1);
-  PROTECT(row_names = allocVector(INTSXP, rows-1));
+  Rf_protect(row_names = Rf_allocVector(INTSXP, rows-1));
  for (r = 0; r < rows-1; ++r) INTEGER(row_names)[r] = r+1;
-  setAttrib(list, R_RowNamesSymbol, row_names);
+  Rf_setAttrib(list, R_RowNamesSymbol, row_names);
  UNPROTECT(1);
  UNPROTECT(2);
@ -646,21 +646,21 @@ getSelOutLst(void)
    SEXP so;
    char buffer[80];
-    PROTECT(list = allocVector(VECSXP, n));
+    Rf_protect(list = Rf_allocVector(VECSXP, n));
-    PROTECT(attr = allocVector(STRSXP, n));
+    Rf_protect(attr = Rf_allocVector(STRSXP, n));
    int save = R::singleton().GetCurrentSelectedOutputUserNumber();
    for (int i = 0; i < n; ++i) {
      int d = R::singleton().GetNthSelectedOutputUserNumber(i);
      ::snprintf(buffer, sizeof(buffer), "n%d", d);
-      SET_STRING_ELT(attr, i, mkChar(buffer));
+      SET_STRING_ELT(attr, i, Rf_mkChar(buffer));
      R::singleton().SetCurrentSelectedOutputUserNumber(d);
-      PROTECT(so = getSelOut());
+      Rf_protect(so = getSelOut());
      SET_VECTOR_ELT(list, i, so);
      UNPROTECT(1);
    }
    R::singleton().SetCurrentSelectedOutputUserNumber(save);
-    setAttrib(list, R_NamesSymbol, attr);
+    Rf_setAttrib(list, R_NamesSymbol, attr);
    UNPROTECT(2);
  }
@ -671,8 +671,8 @@ SEXP
 getVersionString(void)
 {
  SEXP ans = R_NilValue;
-  PROTECT(ans = allocVector(STRSXP, 1));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetVersionString()));
+  SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetVersionString()));
  UNPROTECT(1);
  return ans;
 }
@ -691,10 +691,10 @@ getWarningStrings(void)
    {
      lines.push_back(line);
    }
-    PROTECT(ans = allocVector(STRSXP, lines.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
    for (size_t i = 0; i < lines.size(); ++i)
    {
-      SET_STRING_ELT(ans, i, mkChar(lines[i].c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
    }
    UNPROTECT(1);
  }
@ -708,10 +708,10 @@ listComps(void)
  std::list< std::string > lc = R::singleton().ListComponents();
  if (lc.size() > 0) {
-    PROTECT(ans = allocVector(STRSXP, lc.size()));
+    Rf_protect(ans = Rf_allocVector(STRSXP, lc.size()));
    std::list< std::string >::iterator li = lc.begin();
    for (int i = 0; li != lc.end(); ++i, ++li) {
-      SET_STRING_ELT(ans, i, mkChar((*li).c_str()));
+      SET_STRING_ELT(ans, i, Rf_mkChar((*li).c_str()));
    }
    UNPROTECT(1);
    return(ans);
@ -726,14 +726,14 @@ loadDB(SEXP filename)
  const char* name;
  // check args
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("'filename' is not a single string");
+    Rf_error("'filename' is not a single string");
  }
  name = CHAR(STRING_ELT(filename, 0));
  if (R::singleton().LoadDatabase(name) != VR_OK) {
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  return(R_NilValue);
@ -743,11 +743,11 @@ SEXP
 loadDBLst(SEXP input)
 {
  // check args
-  if (!isString(input)) {
+  if (!Rf_isString(input)) {
-    error("a character vector argument expected");
+    Rf_error("a character vector argument expected");
  }
-  int n = length(input);
+  int n = Rf_length(input);
  std::ostringstream *poss = new std::ostringstream();
  for (int i = 0; i < n; ++i) {
@ -759,7 +759,7 @@ loadDBLst(SEXP input)
  if (R::singleton().LoadDatabaseString((*poss).str().c_str()) != VR_OK) {
    // all dtors must be called before error
    delete poss;
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  delete poss;
@ -772,14 +772,14 @@ loadDBStr(SEXP input)
  const char* string;
  // check args
-  if (!isString(input) || length(input) != 1) {
+  if (!Rf_isString(input) || Rf_length(input) != 1) {
-    error("'input' is not a single string");
+    Rf_error("'input' is not a single string");
  }
  string = CHAR(STRING_ELT(input, 0));
  if (R::singleton().LoadDatabaseString(string) != VR_OK) {
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  return(R_NilValue);
@ -789,7 +789,7 @@ SEXP
 runAccum(void)
 {
  if (R::singleton().RunAccumulated() != VR_OK) {
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  return(R_NilValue);
 }
@ -800,13 +800,13 @@ runFile(SEXP filename)
  const char* name;
  // check args
-  if (!isString(filename) || length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) {
-    error("'filename' must be a single character string");
+    Rf_error("'filename' must be a single character string");
  }
  name = CHAR(STRING_ELT(filename, 0));
  if (R::singleton().RunFile(name) != VR_OK) {
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  return(R_NilValue);
@ -818,13 +818,13 @@ runString(SEXP input)
  const char* in;
  // check args
-  if (!isString(input)) {
+  if (!Rf_isString(input)) {
-    error("a character vector argument expected");
+    Rf_error("a character vector argument expected");
  }
  in = CHAR(STRING_ELT(input, 0));
  if (R::singleton().RunString(in) != VR_OK) {
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  return(R_NilValue);
@ -834,11 +834,11 @@ SEXP
 runStringLst(SEXP input)
 {
  // check args
-  if (!isString(input)) {
+  if (!Rf_isString(input)) {
-    error("a character vector argument expected");
+    Rf_error("a character vector argument expected");
  }
-  int n = length(input);
+  int n = Rf_length(input);
  std::ostringstream *poss = new std::ostringstream();
  for (int i = 0; i < n; ++i) {
@ -849,7 +849,7 @@ runStringLst(SEXP input)
  if (R::singleton().RunString((*poss).str().c_str()) != VR_OK) {
    delete poss;
-    error("%s", R::singleton().GetErrorString());
+    Rf_error("%s", R::singleton().GetErrorString());
  }
  delete poss;
@ -862,8 +862,8 @@ setDumpFileName(SEXP filename)
  const char* name;
  SEXP ans = R_NilValue;
  // check args
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("SetDumpFileName:filename is not a single string\n");
+    Rf_error("SetDumpFileName:filename is not a single string\n");
  }
  name = CHAR(STRING_ELT(filename, 0));
@ -876,9 +876,9 @@ setDumpFileOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
    R::singleton().AddError("SetDumpFileOn: value must either be \"TRUE\" or \"FALSE\"");
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetDumpFileOn(LOGICAL(value)[0]);
  return(ans);
@ -889,8 +889,8 @@ setDumpStringOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetDumpStringOn(LOGICAL(value)[0]);
  return(ans);
@ -902,8 +902,8 @@ setErrorFileName(SEXP filename)
  const char* name;
  SEXP ans = R_NilValue;
  // check args
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("SetErrorFileName:filename is not a single string\n");
+    Rf_error("SetErrorFileName:filename is not a single string\n");
  }
  name = CHAR(STRING_ELT(filename, 0));
@ -916,9 +916,9 @@ setErrorFileOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
    R::singleton().AddError("SetErrorFileOn: value must either be \"TRUE\" or \"FALSE\"");
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetErrorFileOn(LOGICAL(value)[0]);
  return(ans);
@ -929,8 +929,8 @@ setErrorStringOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetErrorStringOn(LOGICAL(value)[0]);
  return(ans);
@ -942,8 +942,8 @@ setLogFileName(SEXP filename)
  const char* name;
  SEXP ans = R_NilValue;
  // check args
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("SetLogFileName:filename is not a single string\n");
+    Rf_error("SetLogFileName:filename is not a single string\n");
  }
  name = CHAR(STRING_ELT(filename, 0));
@ -956,9 +956,9 @@ setLogFileOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
    R::singleton().AddError("SetLogFileOn: value must either be \"TRUE\" or \"FALSE\"");
-    error("value must either be \"TRUE\" or \"FALSE\"");
+    Rf_error("value must either be \"TRUE\" or \"FALSE\"");
  }
  R::singleton().SetLogFileOn(LOGICAL(value)[0]);
  return(ans);
@ -969,8 +969,8 @@ setLogStringOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetLogStringOn(LOGICAL(value)[0]);
  return(ans);
@ -982,8 +982,8 @@ setOutputFileName(SEXP filename)
  const char* name;
  SEXP ans = R_NilValue;
  // check args
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("SetOutputFileName:filename is not a single string\n");
+    Rf_error("SetOutputFileName:filename is not a single string\n");
  }
  name = CHAR(STRING_ELT(filename, 0));
@ -996,8 +996,8 @@ setOutputFileOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetOutputFileOn(LOGICAL(value)[0]);
  return(ans);
@ -1008,8 +1008,8 @@ setOutputStringOn(SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
  }
  R::singleton().SetOutputStringOn(LOGICAL(value)[0]);
  return(ans);
@ -1020,11 +1020,11 @@ setSelectedOutputFileName(SEXP nuser, SEXP filename)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isInteger(nuser) || length(nuser) != 1) {
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
-    error("SetSelectedOutputFileName:nuser must be a single integer\n");
+    Rf_error("SetSelectedOutputFileName:nuser must be a single integer\n");
  }
-  if (!isString(filename) || length(filename) != 1) {
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
-    error("SetSelectedOutputFileName:filename is not a single string\n");
+    Rf_error("SetSelectedOutputFileName:filename is not a single string\n");
  }
  int save = R::singleton().GetCurrentSelectedOutputUserNumber();
  const char* name = CHAR(STRING_ELT(filename, 0));
@ -1039,11 +1039,11 @@ setSelectedOutputFileOn(SEXP nuser, SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isInteger(nuser) || length(nuser) != 1) {
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
-    error("nuser must be a single integer\n");
+    Rf_error("nuser must be a single integer\n");
  }
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
  }
  int save = R::singleton().GetCurrentSelectedOutputUserNumber();
  R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);
@ -1057,11 +1057,11 @@ setSelectedOutputStringOn(SEXP nuser, SEXP value)
 {
  SEXP ans = R_NilValue;
  // check args
-  if (!isInteger(nuser) || length(nuser) != 1) {
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
-    error("SetSelectedOutputStringOn:nuser must be a single integer\n");
+    Rf_error("SetSelectedOutputStringOn:nuser must be a single integer\n");
  }
-  if (!isLogical(value) || length(value) != 1) {
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
-    error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+    Rf_error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
  }
  int save = R::singleton().GetCurrentSelectedOutputUserNumber();
  R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);
--- a/R/build-databases.R
+++ b/R/build-databases.R
@ -16,9 +16,13 @@ core10.dat         <- scan("core10.ascii",         what="", sep="\n")
 ex15.dat                              <- scan("ex15.ascii",                              what="", sep="\n")
 frezchem.dat                          <- scan("frezchem.ascii",                          what="", sep="\n")
 iso.dat                               <- scan("iso.ascii",                               what="", sep="\n")
 Kinec_v3.dat                          <- scan("Kinec_v3.ascii",                          what="", sep="\n")
 Kinec.v2.dat                          <- scan("Kinec.v2.ascii",                          what="", sep="\n")
 llnl.dat                              <- scan("llnl.ascii",                              what="", sep="\n")
 minteq.dat                            <- scan("minteq.ascii",                            what="", sep="\n")
 minteq.v4.dat                         <- scan("minteq.v4.ascii",                         what="", sep="\n")
 phreeqc_rates.dat                     <- scan("phreeqc_rates.ascii",                     what="", sep="\n")
 PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
 pitzer.dat                            <- scan("pitzer.ascii",                            what="", sep="\n")
 sit.dat                               <- scan("sit.ascii",                               what="", sep="\n")
 Tipping_Hurley.dat                    <- scan("Tipping_Hurley.ascii",                    what="", sep="\n")
--- a/R/phreeqc.R.in
+++ b/R/phreeqc.R.in
@ -1377,37 +1377,6 @@ function(nuser, value) {
 ##' @name phreeqc.dat
 ##' @title The phreeqc.dat database
 ##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE,
 ##' which is consistent with wateq4f.dat, but has a smaller set of elements and
 ##' aqueous species. The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage phreeqc.dat  # phrLoadDatabaseString(phreeqc.dat)
 ##' @keywords dataset
 NULL
 ##' @name ex15.dat
 ##' @title The ex15.dat database
 ##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}).
 ##' The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage ex15.dat  # phrLoadDatabaseString(ex15.dat)
 ##' @keywords dataset
 NULL
 ##' @name Amm.dat
 ##' @title The Amm.dat database.
 ##' @description Amm.dat is the same as phreeqc.dat, except that ammonia redox
@ -1456,14 +1425,16 @@ NULL
-##' @name Tipping_Hurley.dat
+##' @name ex15.dat
-##' @title The Tipping_Hurley.dat database
+##' @title The ex15.dat database
-##' @description Tipping_Hurley.dat is a database for organic-ligand
+##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}).
-##' binding approximating WHAM by Tipping and Hurley.
+##' The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
-##' @usage Tipping_Hurley.dat  # phrLoadDatabaseString(Tipping_Hurley.dat)
+##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage ex15.dat  # phrLoadDatabaseString(ex15.dat)
 ##' @keywords dataset
 NULL
@ -1484,15 +1455,51 @@ NULL
-##' @name wateq4f.dat
+##' @name iso.dat
-##' @title The wateq4f.dat database.
+##' @title The iso.dat database.
-##' @description wateq4f.dat is a database derived from WATEQ4F. The database
+##' @description iso.dat is a partial implementation of the individual component
-##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
+##' approach to isotope calculations as described by Thorstenson and Parkhurst.
 ##' The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
-##' @usage wateq4f.dat  # phrLoadDatabaseString(wateq4f.dat)
+##' @usage iso.dat  # phrLoadDatabaseString(iso.dat)
 ##' @keywords dataset
 NULL
 ##' @name Kinec_v3.dat
 ##' @title Thermodynamic and rates database from Oelkers and coworkers.
 ##' @description Kinec_v3.dat contains the parameters for calculating mineral
 ##' dissolution rates for primary and secondary silicate minerals using the equations
 ##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates
 ##' for other non)-silicate mineral systems using the equations and parameters
 ##' reported by Oelkers and Addassi (2024, in preparation).
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage Kinec_v3.dat  # phrLoadDatabaseString(Kinec_v3.dat)
 ##' @keywords dataset
 NULL
 ##' @name Kinec.v2.dat
 ##' @title Thermodynamic and rates database from Oelkers and coworkers.
 ##' @description Kinec.v2.dat contains the parameters for calculating mineral
 ##' dissolution rates for primary and secondary silicate minerals using the equations
 ##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates
 ##' for other non)-silicate mineral systems using the equations and parameters
 ##' reported by Oelkers and Addassi (2024, in preparation).
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage Kinec.v2.dat  # phrLoadDatabaseString(Kinec.v2.dat)
 ##' @keywords dataset
 NULL
@ -1543,6 +1550,56 @@ NULL
 ##' @name phreeqc_rates.dat
 ##' @title Thermodynamic and rates database
 ##' @description Same as the phreeqc.dat database, but with new data blocks
 ##' RATE_PARAMETERS_HERMANSKA, RATE_PARAMETERS_PK, and
 ##' RATE_PARAMETERS_SVD that tabulate rate parameters from Hermanska
 ##' and others (2023), Palandri and Kharaka (2004), and Sverdrup and
 ##' others (2019). The Sverdrup parameters are only for two minerals
 ##' as a demonstration. Basic functions RATE_HERMANSKA, RATE_PK, and
 ##' RATE_SVD can be used to calculate rates using the corresponding
 ##' parameters.
 ##' @docType data
 ##' @family Databases
 ##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
 ##' and Sverdrup and others (2019).
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage phreeqc_rates.dat  # phrLoadDatabaseString(phreeqc_rates.dat)
 ##' @keywords dataset
 NULL
 ##' @name PHREEQC_ThermoddemV1.10_15Dec2020.dat
 ##' @title Thermochemical Database from the BRGM institute (French Geological Survey)
 ##' @description Thermochemical Database from the BRGM institute (French Geological Survey)
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://thermoddem.brgm.fr/}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
 ##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
 NULL
 ##' @name phreeqc.dat
 ##' @title The phreeqc.dat database
 ##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE,
 ##' which is consistent with wateq4f.dat, but has a smaller set of elements and
 ##' aqueous species. The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
 ##' @usage phreeqc.dat  # phrLoadDatabaseString(phreeqc.dat)
 ##' @keywords dataset
 NULL
 ##' @name pitzer.dat
 ##' @title The pitzer.dat database.
 ##' @description pitzer.dat is a database for the specific-ion-interaction model
@ -1574,17 +1631,28 @@ NULL
-##' @name iso.dat
+##' @name Tipping_Hurley.dat
-##' @title The iso.dat database.
+##' @title The Tipping_Hurley.dat database
-##' @description iso.dat is a partial implementation of the individual component
+##' @description Tipping_Hurley.dat is a database for organic-ligand
-##' approach to isotope calculations as described by Thorstenson and Parkhurst.
+##' binding approximating WHAM by Tipping and Hurley.
 ##' The database has been reformatted for use by
 ##' \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @usage Tipping_Hurley.dat  # phrLoadDatabaseString(Tipping_Hurley.dat)
 ##' @keywords dataset
 NULL
 ##' @name wateq4f.dat
 ##' @title The wateq4f.dat database.
 ##' @description wateq4f.dat is a database derived from WATEQ4F. The database
 ##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
 ##' @docType data
 ##' @family Databases
 ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
 ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
-##' @usage iso.dat  # phrLoadDatabaseString(iso.dat)
+##' @usage wateq4f.dat  # phrLoadDatabaseString(wateq4f.dat)
 ##' @keywords dataset
 NULL
--- a/ctest-shared.cmake
+++ b/ctest-shared.cmake
@ -0,0 +1,32 @@
 include(CTestConfig.cmake)
 site_name(CTEST_SITE)
 set(CTEST_BUILD_NAME ${CMAKE_HOST_SYSTEM_NAME})
 set(CTEST_SOURCE_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}")
 set(CTEST_BINARY_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}/_ctest_shared")
 ##set(ENV{CXXFLAGS} "--coverage")
 set(CTEST_CMAKE_GENERATOR Ninja)
 set(CTEST_CONFIGURATION_TYPE Debug)
 set(CTEST_BUILD_CONFIGURATION Debug)
 set(CTEST_USE_LAUNCHERS 1)
 set(CTEST_UPDATE_TYPE git)
 set(CTEST_UPDATE_COMMAND git)
 set(CTEST_UPDATE_VERSION_ONLY TRUE)
 ##set(CTEST_COVERAGE_COMMAND "gcov")
 ##find_program(CTEST_MEMORYCHECK_COMMAND NAMES valgrind)
 ctest_empty_binary_directory(${CTEST_BINARY_DIRECTORY})
 ctest_start("Continuous")
 ctest_update()
 ctest_configure(OPTIONS "-L;-DBUILD_SHARED_LIBS:BOOL=ON")
 ctest_build()
 ctest_test()
 #ctest_coverage()
 if (CTEST_MEMORYCHECK_COMMAND)
  ctest_memcheck()
 endif()
 ##ctest_submit()
--- a/database/Amm.dat
+++ b/database/Amm.dat
--- a/database/CMakeLists.txt
+++ b/database/CMakeLists.txt
@ -1,14 +1,19 @@
 set(phreeqc_DATABASE
  Amm.dat
  core10.dat
  ColdChem.dat
  Concrete_PHR.dat
  Concrete_PZ.dat
  core10.dat
  frezchem.dat
  iso.dat
  Kinec_v3.dat
  Kinec.v2.dat
  llnl.dat
  minteq.dat
  minteq.v4.dat
-  phreeqc.dat
+  phreeqc_rates.dat
  PHREEQC_ThermoddemV1.10_15Dec2020.dat
  phreeqc.dat
  pitzer.dat
  sit.dat
  Tipping_Hurley.dat
--- a/database/Concrete_PHR.dat
+++ b/database/Concrete_PHR.dat
@ -0,0 +1,158 @@
 # Concrete minerals
 # Read this file in your input file with 
 #        INCLUDE$ c:\phreeqc\database\concrete_phr.dat
 PRINT; -reset false
 # # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
 # # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
 # #
 # # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
 # SURFACE_MASTER_SPECIES
 # Sura Sura+
 # SURFACE_SPECIES
 # Sura+ = Sura+
 # SOLUTION 1
 # pH 7 charge
 # REACTION 1
 # Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
 # SAVE solution 2
 # END
 # RATES
 # Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
 # 10 tot_ss = 2 * equi("AFmsura")
 # 20 SAVE (m - tot_ss) * time
 # -end
 # USE solution 2
 # EQUILIBRIUM_PHASES 2
 # AFmsura 0 0
 # KINETICS 2
 # Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
 # SURFACE 2
 # Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
 # END
 PHASES
 Portlandite # Reardon, 1990
  Ca(OH)2 = Ca+2 + 2 OH-
  -log_k -5.19; -Vm 33.1
 Gibbsite
  Al(OH)3 + OH- = Al(OH)4-
  -log_k  -1.123;  -Vm  32.2
  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
 # AFm with a single exchange site...
 OH-AFm # Appelo, 2021
  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
  -log_k  -12.84; -Vm  185
 OH-AFmsura
  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
  -log_k  -12.74; -Vm  185
 Cl-AFm # Friedel's salt.  Appelo, 2021
  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
  -log_k  -13.68; -Vm  136
 Cl-AFmsura
  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
  -log_k  -13.59; -Vm  136
 # AFm with a double exchange site...
 SO4-AFm # Monosulfoaluminate. Appelo, 2021
  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
  -log_k  -29.15; -Vm  309
 SO4-AFmsura
  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
  -log_k  -28.88; -Vm  309
 SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
  -log_k  -27.24; -Vm  340
 SO4-OH-AFmsura
  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
  -log_k  -26.94; -Vm  340
 CO3-AFm # Monocarboaluminate. Appelo, 2021
  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
  -log_k  -31.32; -Vm  261
 CO3-AFmsura
  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
  -log_k  -31.05; -Vm  261
 CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
  -log_k  -29.06; -Vm  284
 CO3-OH-AFmsura
  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
  -log_k  -28.84; -Vm  284
 SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
  -log_k  -28.52; -Vm  290
 SO4-Cl-AFmsura
  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
  -log_k  -28.41; -Vm  290
 SO4-AFem # Lothenbach 2019
  Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
  -log_k  -31.57;  -Vm  321
 CO3-AFem # Lothenbach 2019
  Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
  -log_k  -34.59;  -Vm  292
 CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
  Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
  -log_k  -30.83;  -Vm  273
 Ettringite # Matschei, 2007, fig. 27
  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
  -log_k  -44.8; -Vm  707
  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
 CO3-ettringite # Matschei, 2007, tbl 13
  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
  -log_k  -46.50; -Vm  652
 C2AH8 # Matschei, fig. 19
  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
  -log_k  -13.55; -Vm  184 
  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 ºC
 CAH10  # Matschei, fig. 19
  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
  -log_k  -7.60; -Vm  194
  -delta_h  43.2 # 1 - 20 ºC
 Hydrogarnet_Al # Matschei, 2007, Table 5
  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
  -log_k -20.84; -Vm 150
 # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 ºC
 # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
 Hydrogarnet_Fe # Lothenbach 2019
  (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
  -log_k -26.3;  -Vm  155
 Hydrogarnet_Si # Matschei, 2007, Table 6
  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
  -log_k  -33.69; -Vm 143
  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 ºC
 Jennite # CSH2.1. Lothenbach 2019
  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
  -log_k  -13.12; -Vm  78.4
 Tobermorite-I # Lothenbach 2019
  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
  -log_k -6.80; -Vm  70.4
 Tobermorite-II # Lothenbach 2019
  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
  -log_k -7.99; -Vm  58.7
 PRINT; -reset true
 # Refs
 # Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
 # Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
 # Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
--- a/database/Concrete_PZ.dat
+++ b/database/Concrete_PZ.dat
@ -0,0 +1,195 @@
 # Concrete minerals for use with 
 # DATABASE c:\phreeqc\database\pitzer.dat
 # Read this file in your input file with 
 #        INCLUDE$ c:\phreeqc\database\concrete_pz.dat
 PRINT; -reset false
 SOLUTION_MASTER_SPECIES
 Al		Al(OH)4-	0	Al	26.9815
 H(0)		H2	0	H
 O(0)		O2	0	O
 SOLUTION_SPECIES
 Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
 2 H2O = O2 + 4 H+ + 4 e-; log_k  -86.08; delta_h  134.79 kcal; -dw  2.35e-9
 2 H+ + 2 e- = H2; log_k  -3.15;  delta_h  -1.759 kcal; -dw  5.13e-9
 PITZER # Using data from Weskolowski, 1992, GCA
 #Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
 -B0
  Al(OH)4-  K+   -0.0669  0 0  8.24e-3
  Al(OH)4-  Na+  -0.0289  0 0  1.18e-3
 -B1
  Al(OH)4-  K+    0.668  0 0 -1.93e-2
  Al(OH)4-  Na+   0.461  0 0 -2.33e-3
 -C0
  Al(OH)4-  K+    0.0499  0 0  -3.63e-3
  Al(OH)4-  Na+   0.0073  0 0  -1.56e-4
 -THETA
  Al(OH)4-   Cl- -0.0233  0 0  -8.11e-4
  Al(OH)4-   OH-  0.0718  0 0  -7.29e-4
   # Al(OH)4-   SO4-2    -0.012
 -PSI
  Al(OH)4-   Cl-   K+    0.0009  0 0   9.94e-4
  Al(OH)4-   Cl-   Na+   0.0048  0 0   1.32e-4
  Al(OH)4-   OH-   Na+  -0.0048  0 0   1.00e-4
  Al(OH)4-   OH-   K+    0  0 0  0
  Al(OH)4-   K+    Na+   0  0 0  0
 END
 # # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
 # # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
 # #
 # # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
 # SURFACE_MASTER_SPECIES
 # Sura Sura+
 # SURFACE_SPECIES
 # Sura+ = Sura+
 # SOLUTION 1
 # pH 7 charge
 # REACTION 1
 # Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
 # SAVE solution 2
 # END
 # RATES
 # Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
 # 10 tot_ss = 2 * equi("AFmsura")
 # 20 SAVE (m - tot_ss) * time
 # -end
 # USE solution 2
 # EQUILIBRIUM_PHASES 2
 # AFmsura 0 0
 # KINETICS 2
 # Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
 # SURFACE 2
 # Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
 # END
 PHASES
 O2(g)
  O2 = O2; -log_k  -2.8983
  -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
 H2(g)
 H2 = H2; -log_k  -3.1050
 -analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
 Portlandite # Reardon, 1990
  Ca(OH)2 = Ca+2 + 2 OH-
  -log_k -5.19; -Vm 33.1
 Gibbsite
  Al(OH)3 + OH- = Al(OH)4-
  -log_k  -1.123;  -Vm  32.2
  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
 # AFm with a single exchange site...
 OH-AFm # Appelo, 2021
  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
  -log_k  -12.84; -Vm  185
 OH-AFmsura
  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
  -log_k  -12.74; -Vm  185
 Cl-AFm # Friedel's salt.  Appelo, 2021
  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
  -log_k  -13.68; -Vm  136
 Cl-AFmsura
  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
  -log_k  -13.59; -Vm  136
 # AFm with a double exchange site...
 SO4-AFm # Monosulfoaluminate. Appelo, 2021
  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
  -log_k  -29.15; -Vm  309
 SO4-AFmsura
  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
  -log_k  -28.88; -Vm  309
 SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
  -log_k  -27.24; -Vm  340
 SO4-OH-AFmsura
  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
  -log_k  -26.94; -Vm  340
 CO3-AFm # Monocarboaluminate. Appelo, 2021
  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
  -log_k  -31.32; -Vm  261
 CO3-AFmsura
  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
  -log_k  -31.05; -Vm  261
 CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
  -log_k  -29.06; -Vm  284
 CO3-OH-AFmsura
  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
  -log_k  -28.84; -Vm  284
 SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
  -log_k  -28.52; -Vm  290
 SO4-Cl-AFmsura
  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
  -log_k  -28.41; -Vm  290
 # No Fe(OH)4- in Pitzer...
 # SO4-AFem # Lothenbach 2019
  # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
  # -log_k  -31.57;  -Vm  321
 # CO3-AFem # Lothenbach 2019
  # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
  # -log_k  -34.59;  -Vm  292
 # CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
  # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
  # -log_k  -30.83;  -Vm  273
 Ettringite # Matschei, 2007, fig. 27
  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
  -log_k  -44.8; -Vm  707
  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
 CO3-ettringite # Matschei, 2007, tbl 13
  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
  -log_k  -46.50; -Vm  652
 C2AH8 # Matschei, fig. 19
  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
  -log_k  -13.55; -Vm  184 
  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 ºC
 CAH10  # Matschei, fig. 19
  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
  -log_k  -7.60; -Vm  194
  -delta_h  43.2 # 1 - 20 ºC
 Hydrogarnet_Al # Matschei, 2007, Table 5
  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
  -log_k -20.84; -Vm 150
 # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 ºC
 # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
 Hydrogarnet_Si # Matschei, 2007, Table 6
  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
  -log_k  -33.69; -Vm 143
  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 ºC
 Jennite # CSH2.1. Lothenbach 2019
  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
  -log_k  -13.12; -Vm  78.4
 Tobermorite-I # Lothenbach 2019
  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
  -log_k -6.80; -Vm  70.4
 Tobermorite-II # Lothenbach 2019
  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
  -log_k -7.99; -Vm  58.7
 PRINT; -reset true
 # Refs
 # Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
 # Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
 # Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
--- a/database/Kinec.v2.dat
+++ b/database/Kinec.v2.dat
--- a/database/Kinec_v3.dat
+++ b/database/Kinec_v3.dat
--- a/database/Makefile.am
+++ b/database/Makefile.am
@ -9,12 +9,18 @@ dist_database_DATA=$(DATABASE)
 DATABASE=\
 	Amm.dat\
 	ColdChem.dat\
 	Concrete_PHR.dat\
 	Concrete_PZ.dat\
 	core10.dat\
 	frezchem.dat\
 	iso.dat\
 	Kinec_v3.dat\
 	Kinec.v2.dat\
 	llnl.dat\
 	minteq.dat\
 	minteq.v4.dat\
 	phreeqc_rates.dat\
 	PHREEQC_ThermoddemV1.10_15Dec2020.dat\
 	phreeqc.dat\
 	pitzer.dat\
 	sit.dat\
--- a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
+++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
--- a/database/Tipping_Hurley.dat
+++ b/database/Tipping_Hurley.dat
--- a/database/iso.dat
+++ b/database/iso.dat
--- a/database/llnl.dat
+++ b/database/llnl.dat
--- a/database/minimum.dat
+++ b/database/minimum.dat
@ -1,40 +1,44 @@
 # File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023  20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d
 # Created 17 May 2024 14:30:40
 # c:\3rdParty\lsp\lsp.exe  -f2 -k="asis" -ts "minimum.dat"
 SOLUTION_MASTER_SPECIES
-H		H+	-1.0	H		1.008
+H H+ -1 H 1.008
 H(0) H2 0 H
-H(1)		H+	-1.0	0           1
+H(1) H+ -1 0 1
-E		e-	0	0.0		0
+E e- 1 0 0
-O		H2O	0	O		16.0
+O H2O 0 O 16
 O(0) O2 0 O
 O(-2) H2O 0 0
-C		CO3-2	2.0	HCO3		12.0111       60                12
+C CO3-2 2 HCO3 12.0111
 Ca Ca+2 0 40.08 40.08
 Al Al+3 0 27 27
 Si H4SiO4 0 SiO2 28.0843
 SOLUTION_SPECIES
 H+ = H+
-	-gamma	9.0	0
+	-gamma 9 0
-	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
+	-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
 # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
 e- = e-
 H2O = H2O
 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
-	-gamma	5.0	0.1650
+	-gamma 5 0.165
 	-dw 0.793e-9 97 3.4 24.6
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # The apparent volume parameters are defined in ref. 1 & 2
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
 Al+3 = Al+3
-	-gamma	9.0	0
+	-gamma 9 0
 	-dw 0.559e-9
-	-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353.
+	-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
 H4SiO4 = H4SiO4
-	-dw	 1.10e-9
+	-dw 1.1e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
 H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
 	-gamma 3.5 0
 	-dw 5.27e-9 548 0.52 1e-10
-	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 2 H2O = O2 + 4 H+ + 4 e-
 	-log_k -86.08
 	-delta_h 134.79 kcal
@ -61,6 +65,6 @@ CO3-2 + 2 H+ = CO2 + H2O
 	-delta_h -5.738 kcal
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
 END
--- a/database/minteq.dat
+++ b/database/minteq.dat
--- a/database/minteq.v4.dat
+++ b/database/minteq.v4.dat
--- a/database/phreeqc.dat
+++ b/database/phreeqc.dat
--- a/database/phreeqc_rates.dat
+++ b/database/phreeqc_rates.dat
--- a/database/pitzer.dat
+++ b/database/pitzer.dat
@ -1,3 +1,7 @@
 # File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024  19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
 # Created 22 May 2024 19:49:25
 # C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
 # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@ -11,7 +15,7 @@ C		CO3-2	 2	HCO3		12.0111
 C(4)        CO3-2   2   HCO3            12.0111
 Ca          Ca+2    0   Ca              40.08
 Cl          Cl-     0   Cl              35.453
-E		e-	 0	0.0		0.0
+E           e-      1   0.0             0.0
 Fe          Fe+2    0   Fe              55.847
 H           H+      -1  H               1.008
 H(1)        H+      -1  0.0
@ -29,141 +33,149 @@ Sr		Sr+2	 0	Sr		87.62
 # redox-uncoupled gases 
 Hdg         Hdg     0   Hdg             2.016   # H2 gas
 Oxg         Oxg     0   Oxg             32      # Oxygen gas
-Mtg		Mtg	 0.0	Mtg		16.032 # CH4 gas
+Mtg         Mtg     0   Mtg             16.032  # CH4 gas
-Sg		H2Sg	 0.0	H2Sg		32.064 # H2S gas
+Sg          H2Sg    0   H2Sg            32.064  # H2S gas
 Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
-	-dw	 9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 4.
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
+	-dw 9.31e-9  823   5.55  0  3.07  24.01  0
-# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
+#	    Dw(25 C) dw_T  a     a2 visc  a3     a_v_dif
-	-viscosity  9.35e-2  -7.87e-2  2.89e-2  2.7e-4  3.42e-2  1.704 # for viscosity parameters see ref. 5
+# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
 # For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
 # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
 e- = e-
 H2O = H2O
 	-dw 2.299e-9 -254
 Li+ = Li+
-	-dw	 1.03e-9  80
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-	-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
-	-viscosity  0.162  -2.41e-2  3.91e-2  9.6e-4  6.3e-4  2.094
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
 Na+ = Na+
 	-dw	 1.33e-9  122  1.52  3.70
 	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
 # for calculating densities (rho) when I > 3...
 	# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45
-        -viscosity  0.139  -8.71e-2  1.24e-2  1.45e-2  7.5e-3  1.062
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
 	-dw 1.33e-9 75 3.627 0 0.7037
 K+ = K+
-	-dw	 1.96e-9  395  2.5  21
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
-	-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.70  0  1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
-        -viscosity  0.114  -0.203  1.60e-2  2.42e-2  2.53e-2  0.682
+	-dw 1.96e-9 254 3.484 0 0.1964
 Mg+2 = Mg+2
-	-dw	 0.705e-9  111  2.4  13.7
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
-	-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-	-viscosity  0.423  0  0  1.67e-3  8.1e-3  2.50
+	-dw 0.705e-9 -4 5.569 0 1.047
 Ca+2 = Ca+2
-	-dw	0.793e-9  97  3.4  24.6
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
-	-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
-	-viscosity  0.379  -0.171  3.59e-2  1.55e-3  9.0e-3  2.282
+	-dw 0.792e-9 34 5.411 0 1.046
 Sr+2 = Sr+2
-	-dw	 0.794e-9  161
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
 	-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97
 	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
 	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
 Ba+2 = Ba+2
 	-dw	 0.848e-9  46
 	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-	-viscosity  0.339  -0.226  1.38e-2  3.06e-2  0  0.768
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
 	-dw 0.848e-9 174 10.53 0 3
 Mn+2 = Mn+2
 	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
 	-dw 0.688e-9
 	-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2
 Fe+2 = Fe+2
 	-dw	 0.719e-9
 	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
 	-dw 0.719e-9
 Cl- = Cl-
 	-dw	 2.03e-9  194  1.6  6.9
 	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
 	-viscosity 0 0 0 0 0 0 1 # the reference solute
 	-dw 2.033e-9 216 3.16 0.2071 0.7432
 CO3-2 = CO3-2
-        -dw     0.955e-9   225  1.002  3.96
+	-Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
-	-Vm  8.569  -10.40  -19.38  3e-4  4.61  0  2.99  0  -3.23e-2  0.872
+	-viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
-	-viscosity  0  0.296  3.63e-2  2e-4  -1.90e-2  1.881  -1.754
+	-dw 0.955e-9 -60 2.257 0.1022 0.4136
 SO4-2 = SO4-2
-	-dw	1.07e-9  138  3.95  25.9
+	-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
-	-Vm  8.75  5.48  0  -6.41   3.32  0  0  0  -9.33E-2  0
+	-viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
-	-viscosity  -7.63e-2  0.229  1.34e-2   1.76e-3   -1.52e-3  2.079  0.271
+	-dw 1.07e-9 -63 0.397 0.982 1.01
 B(OH)3 = B(OH)3
 	-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
 	-dw 1.1e-9
 	-Vm 7.0643   8.8547   3.5844   -3.1451 -.2000  # supcrt
 Br- = Br-
-	-dw	 2.01e-9  258
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
 	-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2
 	-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
 	-dw 2.09e-9 208 3.5 0 0.5737
 H4SiO4 = H4SiO4
-	-dw  1.10e-9
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw 1.1e-9
 # redox-uncoupled gases
 Hdg = Hdg # H2
 	-dw	 5.13e-9
 	-Vm 6.52 0.78 0.12 # supcrt
 	-dw 5.13e-9
 Oxg = Oxg # O2
 	-dw	 2.35e-9
 	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 	-dw 2.35e-9
 Mtg = Mtg # CH4
 	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 1.85e-9
 	-Vm   9.01  -1.11  0  -1.85  -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
 Ntg = Ntg # N2
 	-Vm 7 # Pray et al., 1952, IEC 44 1146
 	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
        -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
 	-dw 2.1e-9
 # aqueous species
 H2O = OH- + H+
 	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-	-dw	 5.27e-9  548  0.52  1e-10
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
 	-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1
 	-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
 	-dw 5.27e-9 491 1.851 0 0.3256
 CO3-2 + H+ = HCO3-
-	log_k	   10.3393
+	log_k 10.3393;  delta_h -3.561 kcal
 	delta_h -3.561  kcal
 	-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
 	-dw	1.18e-9  -79.0  0.956  -3.29
 	-Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691
 	-viscosity 0 0.633 7.2e-3 0 0 0 1.087
 	-dw 1.18e-9 -108 9.955 0 1.4928
 CO3-2 + 2 H+ = CO2 + H2O
 	log_k 16.6767
 	delta_h -5.738 kcal
 	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
 	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
 	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
 	-Vm   7.29  0.92  2.07  -1.23  -1.60 # McBride et al. 2015, JCED 60, 171
 SO4-2 + H+ = HSO4-
-	log_k	   1.979
+	-log_k 1.988;  -delta_h 3.85 kcal
-	delta_h 4.91    kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
-	-analytic   -5.3585   0.0183412   557.2461
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
-	-dw	 1.33e-9
+	-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
-	-Vm 8.2 9.2590   2.1108   -3.1618 1.1748  0 -0.3 15 0 1
+	-dw 0.731e-9 1e3 7.082 3 0.86
 H2Sg = HSg- + H+
 	log_k -6.994
-	delta_h 5.30	kcal
+	delta_h 5.3 kcal
-	-analytical  11.17   -0.02386  -3279.0
+	-analytical 11.17 -0.02386 -3279
 	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
 	-dw 1.73e-9
-	-Vm 5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
        -analytical 10.227 -0.01384 -2200
 	-dw	 2.1e-9
 	-Vm 36.41 -71.95 0 0 2.58
 	-dw 2.1e-9
 B(OH)3 + H2O = B(OH)4- + H+
 	log_k -9.239
 	delta_h 0 kcal
-3B(OH)3 = B3O3(OH)4- + 2H2O + H+
+3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+
 	log_k -7.528
 	delta_h 0 kcal
-4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+
+4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+
 	log_k -16.134
 	delta_h 0 kcal
 Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
 	log_k -7.589
 	delta_h 0 kcal
 Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
-	log_k	   -7.840
+	log_k -7.84
 	delta_h 0 kcal
 # Ca+2 + CO3-2 = CaCO3
 	# log_k	3.151
@ -177,16 +189,16 @@ Mg+2 + H2O = MgOH+ + H+
 Mg+2 + CO3-2 = MgCO3
 	log_k 2.928
 	delta_h 2.535 kcal
-	-analytic	-32.225   0.0	  1093.486    12.72433
+	-analytic -32.225 0 1093.486 12.72433
 	-dw 4.21e-10
-	-Vm  -.5837   -9.2067   9.3687   -2.3984  -.0300 # supcrt
+	-Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
 H4SiO4 = H3SiO4- + H+
 	-log_k -9.83; -delta_h 6.12 kcal
-	-analytic	-302.3724	-0.050698	15669.69	108.18466	-1119669.0
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-	-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
 H4SiO4 = H2SiO4-2 + 2 H+
-	-log_k  -23.0;  -delta_h 17.6 kcal
+	-log_k -23;  -delta_h 17.6 kcal
-	-analytic	-294.0184	-0.072650	11204.49	108.18466	-1119669.0
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
 PHASES
 Akermanite
@ -201,7 +213,7 @@ Anhydrite
 	-Vm 46.1 # 136.14 / 2.95
 Anthophyllite
 	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
-	log_k	   66.80
+	log_k 66.8
 	-delta_H -483 kJ/mol
 	Vm 269
 Antigorite
@ -237,17 +249,17 @@ Bischofite
 	-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
 	Vm 127.1
 Bloedite
-	Na2Mg(SO4)2:4H2O  = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O
+	Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
 	log_k -2.347
 	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
 	Vm 147
 Brucite
-	Mg(OH)2  = Mg++ + 2 OH-
+	Mg(OH)2 = Mg+2 + 2 OH-
 	log_k -10.88
 	-delta_H 4.85 kcal/mol
 	Vm 24.6
 Burkeite
-	Na6CO3(SO4)2  = CO3-2 + 2 SO4-- + 6 Na+
+	Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
 	log_k -0.772
 	Vm 152
 Calcite
@ -257,24 +269,24 @@ Calcite
 	-analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9
 Carnallite
-	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
+	KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
 	log_k 4.35; -delta_h 1.17
 	-analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3
 	Vm 173.7
 Celestite
 	SrSO4 = Sr+2 + SO4-2
-	log_k	   -6.630
+	log_k -6.63
-	-analytic  -7.14 6.11E-03  75 0 0 -1.79E-05  # ref. 3
+	-analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
 	-Vm 46.4
 Chalcedony
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.55;  -delta_h  4.720 kcal
+	-log_k -3.55;  -delta_h 4.72 kcal
 	-Vm 23.1
 Chrysotile
 	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
 	-log_k 32.2
-	-delta_h -46.800 kcal
+	-delta_h -46.8 kcal
-	-analytic	13.248	0.0	10217.1	-6.1894
+	-analytic 13.248 0 10217.1 -6.1894
 	-Vm 110
 Diopside
 	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
@ -285,7 +297,7 @@ Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
 	log_k -17.09
 	delta_h -9.436 kcal
-	-analytic  -120.63  -0.1051  0  54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
+	-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275
 	-Vm 64.5
 Enstatite
 	MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
@ -306,7 +318,7 @@ Gaylussite
 	CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
 	log_k -9.421
 Glaserite
-	NaK3(SO4)2 =  Na+ + 3K+ + 2SO4-2
+	NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2
 	log_k -3.803;  -delta_h 25
 	-Vm 123
 Glauberite
@ -315,7 +327,7 @@ Glauberite
 	-analytical_expression 218.142 0 -9285 -77.735 # ref. 3
 	Vm 100.4
 Goergeyite
-	K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O
+	K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O
 	log_k -29.5
 	-analytical_expression 1056.787 0 -52300 -368.06 # ref. 3
 	-Vm 295.9
@ -326,17 +338,17 @@ Gypsum
 	-Vm 73.9
 Halite
 	NaCl = Cl- + Na+
-	log_k	   1.570
+	log_k 1.57
 	-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
 	-Vm 27.1
 Hexahydrite
 	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
 	log_k -1.635
-	-analytical_expression  -0.733  -2.80e-3  -8.57e-3 # ref. 3
+	-analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
 	Vm 132
 Huntite
 	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
-	log_k	   10.30
+	log_k 10.3
 	-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
 	Vm 130.8
 Kainite
@ -351,10 +363,10 @@ Kieserite
 	-analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3
 	Vm 53.8
 Labile_S
-	Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O
+	Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O
 	log_k -5.672
 Leonhardite
-	MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O
+	MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
 	log_k -0.887
 Leonite
 	K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
@ -380,7 +392,7 @@ Misenite
 Nahcolite
 	NaHCO3 = CO3-2 + H+ + Na+
 	log_k -10.742
-	Vm 38.0
+	Vm 38
 Natron
 	Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
 	log_k -0.825
@ -391,43 +403,43 @@ Pentahydrite
 	MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
 	log_k -1.285
 Pirssonite
-	Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O
+	Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O
 	log_k -9.234
 Polyhalite
-	K2MgCa2(SO4)4:2H2O  = 2K+ +  Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O
+	K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O
 	log_k -13.744
 	Vm 218
 Portlandite
 	Ca(OH)2 = Ca+2 + 2 OH-
-	log_k	   -5.190
+	log_k -5.19
 Quartz
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -3.98;  -delta_h  5.990 kcal
+	-log_k -3.98;  -delta_h 5.99 kcal
 	-Vm 22.67
 Schoenite
-	K2Mg(SO4)2:6H2O  =  2K+ + Mg+2 + 2 SO4-2 + 6H2O
+	K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
 	log_k -4.328
 Sepiolite(d)
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
 	-log_k 18.66
 	-Vm 162
 Sepiolite
-	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
-	-log_k	15.760
+	-log_k 15.76
-	-delta_h -10.700 kcal
+	-delta_h -10.7 kcal
 	-Vm 154
 SiO2(a)
 	SiO2 + 2 H2O = H4SiO4
-	-log_k  -2.71;  -delta_h  3.340 kcal
+	-log_k -2.71;  -delta_h 3.34 kcal
 	-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
 	-Vm 25.7
 Sylvite
 	KCl = K+ + Cl-
-	log_k   0.90;  -delta_h 8
+	log_k 0.9;  -delta_h 8
 	-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
 	Vm 37.5
 Syngenite
-	K2Ca(SO4)2:H2O  =  2K+ + Ca+2 + 2SO4-2 + H2O
+	K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O
 	log_k -6.43;  -delta_h -32.65 # ref. 3
 	-Vm 127.3
 Talc
@ -440,7 +452,7 @@ Thenardite
 	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
 	-Vm 52.9
 Trona
-	Na3H(CO3)2:2H2O =  3 Na+ + H+ + 2CO3-2 + 2H2O
+	Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O
 	log_k -11.384
 	Vm 106
 Borax
@ -449,58 +461,58 @@ Borax
 	Vm 223
 Boric_acid,s
 	B(OH)3 = B(OH)3
-	log_k	   -0.030
+	log_k -0.03
 KB5O8:4H2O
-	KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+
+	KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
 	log_k 4.671
 K2B4O7:4H2O
-	K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+
+	K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+
 	log_k 13.906
 NaBO2:4H2O
-	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O
+	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O
 	log_k 9.568
 NaB5O8:5H2O
-	NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+
+	NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+
 	log_k 5.895
 Teepleite
-	Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O
+	Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
-	log_k	   10.840
+	log_k 10.84
 CO2(g)
 	CO2 = CO2
 	log_k -1.468
 	delta_h -4.776 kcal
 	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
 	-T_c 304.2 # critical T, K
-	-P_c   72.80 # critical P, atm
+	-P_c 72.8 # critical P, atm
 	-Omega 0.225 # acentric factor
 H2O(g)
 	H2O = H2O
 	log_k 1.506; delta_h -44.03 kJ
 	-T_c 647.3 # critical T, K
-	-P_c  217.60 # critical P, atm
+	-P_c 217.6 # critical P, atm
 	-Omega 0.344 # acentric factor
 	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
 # redox-uncoupled gases
 Oxg(g)
 	Oxg = Oxg
-	-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e+5
-	T_c  154.6 ; -P_c   49.80 ; -Omega 0.021
+	T_c 154.6; -P_c 49.8; -Omega 0.021
 Hdg(g)
 	Hdg = Hdg
-	-analytic   -9.3114e+000    4.6473e-003   -4.9335e+001    1.4341e+000    1.2815e+005
+	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
-	-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
 Ntg(g)
 	Ntg = Ntg
-	-analytic -58.453 1.81800E-03  3199  17.909 -27460
+	-analytic -58.453 1.818E-3 3199 17.909 -27460
-	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
+	T_c 126.2; -P_c 33.5; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
 	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
-	T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
+	T_c 190.6; -P_c 45.4; -Omega 0.008
 H2Sg(g)
 	H2Sg = H+ + HSg-
 	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
-	T_c  373.2 ; -P_c  88.20 ; -Omega 0.1
+	T_c 373.2; -P_c 88.2; -Omega 0.1
 PITZER
 -B0
  B(OH)4-     K+      0.035
@ -512,7 +524,7 @@ PITZER
  Ba+2      Br-       0.31455       0           0          -0.33825E-3
  Ba+2      Cl-       0.5268        0           0           0         0     4.75e4  # ref. 3
  Ba+2      OH-       0.17175
-  Br-       H+        0.1960        0           0          -2.049E-4
+  Br-       H+        0.196         0           0          -2.049E-4
  Br-       K+        0.0569        0           0           7.39E-4
  Br-       Li+       0.1748        0           0          -1.819E-4
  Br-       Mg+2      0.4327        0           0          -5.625E-5
@ -554,19 +566,19 @@ PITZER
  Li+       SO4-2     0.136275      0           0           0.5055E-3
  Mg+2      SO4-2     0.2135     -951           0          -2.34e-2    2.28e-5     # ref. 3
  Mn+2      SO4-2     0.2065
-  Na+       OH-       0.0864        0           0           7.00E-4
+  Na+       OH-       0.0864        0           0           7E-4
  Na+       SO4-2     2.73e-2       0          -5.8         9.89e-3    0          -1.563e5 # ref. 3
-  SO4-2     Sr+2      0.200         0           0          -2.9E-3
+  SO4-2     Sr+2      0.2           0           0          -2.9E-3
 -B1
  B(OH)4-   K+        0.14
  B(OH)4-   Na+       0.089
-  B3O3(OH)4-  Na+    -0.910
+  B3O3(OH)4-  Na+    -0.91
-  B4O5(OH)4-2 Na+    -0.40
+  B4O5(OH)4-2 Na+    -0.4
  Ba+2      Br-       1.56975       0           0           6.78E-3
  Ba+2      Cl-       0.687         0           0           1.417e-2              # ref. 3
  Ba+2      OH-       1.2
  Br-       H+        0.3564        0           0           4.467E-4
-  Br-       K+        0.2212        0           0           17.40E-4
+  Br-       K+        0.2212        0           0           17.4E-4
  Br-       Li+       0.2547        0           0           6.636E-4
  Br-       Mg+2      1.753         0           0           3.8625E-3
  Br-       Na+       0.2791        0           0           10.79E-4
@ -581,7 +593,7 @@ PITZER
  Cl-       H+        0.2945        0           0           1.419E-4
  Cl-       K+        0.2168        0          -6.895       2.262e-2   -9.293e-6  -1e5  # ref. 3
  Cl-       Li+       0.3074        0           0           5.366E-4
-  Cl-       Mg+2      1.65          0           0          -1.09e-2     2.60e-5   # ref. 3
+  Cl-       Mg+2      1.65          0           0          -1.09e-2     2.6e-5    # ref. 3
  Cl-       MgOH+     1.658
  Cl-       Mn+2      1.55025
  Cl-       Na+       0.2769        1.377e4    46.8        -6.9512e-2   2e-5      -7.4823e5  # ref. 3
@ -610,7 +622,7 @@ PITZER
  Ca+2      Cl-      -1.13          0           0        -0.0476                  # ref. 3
  Ca+2      OH-      -5.72                                                        
  Ca+2      SO4-2   -59.3           0           0        -0.443       -3.96e-6    # ref. 3
-  Fe+2      SO4-2   -42.0                                                         
+  Fe+2      SO4-2   -42                                                         
  HCO3-     Na+       8.22          0           0        -0.049                   # ref. 3 + new -analytic for calcite           
  Mg+2      SO4-2   -32.45          0          -3.236e3  21.812       -1.8859e-2  # ref. 3
  Mn+2      SO4-2   -40.0
@ -621,28 +633,28 @@ PITZER
  Ba+2      Cl-      -0.143      -114.5  # ref. 3
  Br-       Ca+2     -0.00257
  Br-       H+        0.00827       0           0        -5.685E-5
-  Br-       K+       -0.00180       0           0        -7.004E-5
+  Br-       K+       -0.0018        0           0        -7.004E-5
  Br-       Li+       0.0053        0           0        -2.813E-5
  Br-       Mg+2      0.00312
-  Br-       Na+       0.00116       0           0        -9.30E-5
+  Br-       Na+       0.00116       0           0        -9.3E-5
  Br-       Sr+2      0.00122506
  Ca+2      Cl-       1.4e-4      -57          -0.098    -7.83e-4      7.18e-7    # ref. 3
  Ca+2      SO4-2     0.114  # ref. 3                                      
  Cl-       Fe+2     -0.00860725                                                  
  Cl-       H+        0.0008        0           0         6.213E-5                
  Cl-       K+       -7.88e-4      91.27        0.58643  -1.298e-3     4.9567e-7  # ref. 3
-  Cl-       Li+       0.00359       0           0        -4.520E-5
+  Cl-       Li+       0.00359       0           0        -4.52E-5
-  Cl-       Mg+2      0.00651       0  0       -2.50e-4   2.418e-7                # ref. 3
+  Cl-       Mg+2      0.00651       0  0       -2.5e-4    2.418e-7                # ref. 3
  Cl-       Mn+2     -0.0204972
  Cl-       Na+       1.48e-3    -120.5        -0.2081    0            1.166e-7  11121  # ref. 3
-  Cl-       Sr+2     -0.00130
+  Cl-       Sr+2     -0.0013
  CO3-2     K+       -0.0015
  CO3-2     Na+       0.0044
  Fe+2      SO4-2     0.0209
  H+        SO4-2     0.0438
  HCO3-     K+       -0.008
  K+        OH-       0.0041
-  K+        SO4-2     8.18e-3    -625          -3.30      4.06e-3                 # ref. 3
+  K+        SO4-2     8.18e-3    -625          -3.3       4.06e-3                 # ref. 3
  Li+       SO4-2    -0.00399338    0           0        -2.33345e-4
  Mg+2      SO4-2     2.875e-2      0          -2.084     1.1428e-2   -8.228e-6   # ref. 3
  Mn+2      SO4-2     0.01636
@ -652,8 +664,8 @@ PITZER
  B(OH)4-   Cl-      -0.065
  B(OH)4-   SO4-2    -0.012
  B3O3(OH)4-  Cl-     0.12
-  B3O3(OH)4-  HCO3-  -0.10
+  B3O3(OH)4-  HCO3-  -0.1
-  B3O3(OH)4-  SO4-2   0.10
+  B3O3(OH)4-  SO4-2   0.1
  B4O5(OH)4-2  Cl-    0.074
  B4O5(OH)4-2  HCO3- -0.087
  B4O5(OH)4-2  SO4-2  0.12
@ -684,7 +696,7 @@ PITZER
  B(OH)3    K+       -0.14
  B(OH)3    Na+      -0.097
  B(OH)3    SO4-2     0.018
-  B3O3(OH)4-  B(OH)3 -0.20
+  B3O3(OH)4-  B(OH)3 -0.2
  Ca+2      CO2       0.183
  Ca+2      H4SiO4    0.238    # ref. 3
  Cl-       CO2      -0.005
@ -770,18 +782,18 @@ PITZER
  HSO4-     Mg+2      SO4-2     -0.0425
  HSO4-     Na+       SO4-2     -0.0094
  K+        Mg+2      SO4-2     -0.048
-  K+        Na+       SO4-2     -0.010
+  K+        Na+       SO4-2     -0.01
-  K+        OH-       SO4-2     -0.050
+  K+        OH-       SO4-2     -0.05
  Mg+2      Na+       SO4-2     -0.015
  Na+       OH-       SO4-2     -0.009
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
 	X- = X-
-	log_k	   0.0
+	log_k 0
 	Na+ + X- = NaX
-	log_k   0.0
+	log_k 0
 	K+ + X- = KX
 	log_k 0.7
@ -791,26 +803,26 @@ EXCHANGE_SPECIES
 	log_k -0.08
 	delta_h 1.4 # Merriam & Thomas, 1956
-	Ca+2 + 2X- = CaX2
+	Ca+2 + 2 X- = CaX2
 	log_k 0.8
 	delta_h 7.2 # Van Bladel & Gheyl, 1980
-	Mg+2 + 2X- = MgX2
+	Mg+2 + 2 X- = MgX2
 	log_k 0.6
 	delta_h 7.4 # Laudelout et al., 1968
-	Sr+2 + 2X- = SrX2
+	Sr+2 + 2 X- = SrX2
 	log_k 0.91
 	delta_h 5.5 # Laudelout et al., 1968
-	Ba+2 + 2X- = BaX2
+	Ba+2 + 2 X- = BaX2
 	log_k 0.91
 	delta_h 4.5 # Laudelout et al., 1968
-	Mn+2 + 2X- = MnX2
+	Mn+2 + 2 X- = MnX2
 	log_k 0.52
-	Fe+2 + 2X- = FeX2
+	Fe+2 + 2 X- = FeX2
 	log_k 0.44
 SURFACE_MASTER_SPECIES
@ -826,7 +838,7 @@ SURFACE_SPECIES
 #   strong binding site--Hfo_s,
 	Hfo_sOH = Hfo_sOH
-	log_k  0.0
+	log_k 0
 	Hfo_sOH + H+ = Hfo_sOH2+
 	log_k 7.29 # = pKa1,int
@ -837,7 +849,7 @@ SURFACE_SPECIES
 #   weak binding site--Hfo_w
 	Hfo_wOH = Hfo_wOH
-	log_k  0.0
+	log_k 0
 	Hfo_wOH + H+ = Hfo_wOH2+
 	log_k 7.29 # = pKa1,int
@ -864,8 +876,8 @@ SURFACE_SPECIES
 	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
 	log_k -6.58
-	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
-	log_k -17.60
+	log_k -17.6
 #   Barium
 	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
 	log_k 5.46
@ -898,7 +910,7 @@ SURFACE_SPECIES
 	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
 	log_k -2.98
-	 Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
 	log_k -11.55
 ###############################################
@ -929,39 +941,37 @@ SURFACE_SPECIES
 	Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
 	log_k 12.56
-	Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
+	Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O
 	log_k 20.62
 #
 # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
 #
-	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
-	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
-	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
 END
 MEAN GAM
 CaCl2
 CaSO4
 CaCO3
 Ca(OH)2
 MgCl2
 MgSO4
 MgCO3
 Mg(OH)2
 NaCl
 Na2SO4
 NaHCO3
 Na2CO3
 NaOH
 KCl
 K2SO4
 KHCO3
 K2CO3
 KOH
 HCl
 H2SO4
 HBr
 MEAN_GAMMAS
 CaCl2    Ca+2  1  Cl-    2
 CaSO4    Ca+2  1  SO4-2  1
 CaCO3    Ca+2  1  CO3-2  1
 Ca(OH)2  Ca+2  1  OH-    2
 MgCl2    Mg+2  1  Cl-    2
 MgSO4    Mg+2  1  SO4-2  1
 MgCO3    Mg+2  1  CO3-2  1
 Mg(OH)2  Mg+2  1  OH-    2
 NaCl     Na+   1  Cl-    1
 Na2SO4   Na+   2  SO4-2  1
 NaHCO3   Na+   1  HCO3-  1
 Na2CO3   Na+   2  CO3-2  1
 NaOH     Na+   1  OH-    1
 KCl      K+    1  Cl-    1
 K2SO4    K+    2  SO4-2  1
 HCO3     K+    1  HCO3-  1
 K2CO3    K+    2  CO3-2  1
 KOH      K+    1  OH-    1
 HCl      H+    1  Cl-    1
 H2SO4    H+    2  SO4-2  1
 HBr      H+    1  Br-    1
 END
 # For the reaction aA + bB = cC + dD,
--- a/database/sit.dat
+++ b/database/sit.dat
--- a/database/wateq4f.dat
+++ b/database/wateq4f.dat
--- a/examples/com/python/parallel_advect.py
+++ b/examples/com/python/parallel_advect.py
@ -45,7 +45,7 @@ class CoupledModel(object):
                                            processes)
        self.reaction_model.make_initial_state()
        init_conc = dict([(name, [value] * ncells) for name, value in
-                          self.reaction_model.init_conc.items()])
+                          list(self.reaction_model.init_conc.items())])
        self.advection_model = AdvectionModel(init_conc,
                                              self.reaction_model.inflow_conc)
        self.component_names = self.reaction_model.component_names
@ -56,7 +56,7 @@ class CoupledModel(object):
    def run(self):
        """Go over all time steps (shifts).
        """
-        for shift in xrange(self.nshifts):
+        for shift in range(self.nshifts):
            self.advection_model.advect()
            self.advection_model.save_results(self.results)
            self.reaction_model.modify(self.advection_model.conc)
@ -155,7 +155,7 @@ class ReactionModel(object):
                                                self.initial_conditions)
            self.calculators = [root_calculator]
            self.cell_ranges = [(0, root_ncells)]
-            for process in xrange(self.processes - 1):
+            for process in range(self.processes - 1):
                self.calculators.append(PhreeqcCalculatorProxy(slave_ncells,
                                                    self.initial_conditions))
                self.cell_ranges.append((current_cell,
@ -193,7 +193,7 @@ class ReactionModel(object):
            self.conc[name] = []
        for cell_range, calculator in zip(self.cell_ranges, self.calculators):
            current_conc = dict([(name, value[cell_range[0]:cell_range[1]]) for
-                                  name, value in new_conc.items()])
+                                  name, value in list(new_conc.items())])
            calculator.modify(current_conc)
        for calculator in self.calculators:
            conc = calculator.get_modified()
@ -251,7 +251,7 @@ class PhreeqcCalculator(object):
        code += self.make_selected_output(self.components)
        self.phreeqc.RunString(code)
        self.conc = self.get_selected_output()
-        all_names = self.conc.keys()
+        all_names = list(self.conc.keys())
        self.component_names = [name for name in all_names if name not in
                                ('cb', 'H', 'O')]
        code = ''
@ -270,7 +270,7 @@ class PhreeqcCalculator(object):
        end = self.ncells + 1
        conc.update(new_conc)
        modify = []
-        for index, cell in enumerate(xrange(1, end)):
+        for index, cell in enumerate(range(1, end)):
            modify.append("SOLUTION_MODIFY %d" % cell)
            modify.append("\t-cb      %e" % conc['cb'][index])
            modify.append("\t-total_h %s" % conc['H'][index])
@ -375,7 +375,7 @@ class PhreeqcCalculatorProxy(object):
 def process_worker(ncells, initial_conditions, in_queue, out_queue):
    """This runs in another process.
    """
-    print 'Started process with ID', os.getpid()
+    print('Started process with ID', os.getpid())
    calculator = PhreeqcCalculator(ncells, initial_conditions)
    out_queue.put((calculator.inflow_conc, calculator.init_conc,
                  calculator.component_names))
@ -393,7 +393,7 @@ def plot(ncells, outflow, specie_names):
    """
    colors = {'Ca': 'r', 'Cl': 'b', 'K': 'g', 'N': 'y', 'Na': 'm'}
    x = [i / float(ncells) for i in
-         xrange(1, len(outflow[specie_names[0]]) + 1)]
+         range(1, len(outflow[specie_names[0]]) + 1)]
    args = []
    for name in specie_names:
        args.extend([x, outflow[name], colors[name]])
@ -410,15 +410,9 @@ def measure_time(func, *args, **kwargs):
    """Convenience function to measure run times.
    """
    import sys
-    if sys.platform == 'win32':
+    start = time.perf_counter()
        # time.clock is more accurate on Windows
        timer_func = time.clock
    else:
        # but behaves differently on other platforms
        timer_func = time.time
    start = timer_func()
    result = func(*args, **kwargs)
-    return result, time.clock() - start
+    return result, time.perf_counter() - start
 if __name__ == '__main__':
@ -460,12 +454,12 @@ if __name__ == '__main__':
            model.run()
            return model, model.results
        (model, outflow), run_time = measure_time(run)
-        print 'Statistics'
+        print('Statistics')
-        print '=========='
+        print('==========')
-        print 'number of cells:    ', ncells
+        print('number of cells:    ', ncells)
-        print 'number of shifts:   ', nshifts
+        print('number of shifts:   ', nshifts)
-        print 'number of processes:', processes
+        print('number of processes:', processes)
-        print 'run_time:           ', run_time
+        print('run_time:           ', run_time)
        plot(ncells, outflow, model.component_names)
    main(ncells=400, nshifts=1200, processes=2)
--- a/gtest/CMakeLists.txt
+++ b/gtest/CMakeLists.txt
@ -28,59 +28,29 @@ target_link_libraries(TestSelectedOutput IPhreeqc gtest gtest_main gmock)
 gtest_discover_tests(TestSelectedOutput)
 if (MSVC AND BUILD_SHARED_LIBS)
-  # copy dlls
+  # copy dlls for TestCVar
  add_custom_command(TARGET TestCVar PRE_BUILD
-    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestCVar>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestCVar>
    )
  add_custom_command(TARGET TestCVar PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestCVar>
    )
  add_custom_command(TARGET TestCVar PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestCVar>
    )
-  # copy dlls
+  # copy dlls for TestVar
  add_custom_command(TARGET TestVar PRE_BUILD
-    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestVar>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestVar>
    )
  add_custom_command(TARGET TestVar PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestVar>
    )
  add_custom_command(TARGET TestVar PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestVar>
    )
-  # copy dlls
+  # copy dlls for TestIPhreeqcLib
  add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
-    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqcLib>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqcLib>
    )
  add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestIPhreeqcLib>
    )
  add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestIPhreeqcLib>
    )
-  # copy dlls
+  # copy dlls for TestIPhreeqc
  add_custom_command(TARGET TestIPhreeqc PRE_BUILD
-    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqc>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqc>
    )
  add_custom_command(TARGET TestIPhreeqc PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestIPhreeqc>
    )
  add_custom_command(TARGET TestIPhreeqc PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestIPhreeqc>
    )
-  # copy dlls
+  # copy dlls for TestSelectedOutput
  add_custom_command(TARGET TestSelectedOutput PRE_BUILD
-    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestSelectedOutput>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestSelectedOutput>
    )
  add_custom_command(TARGET TestSelectedOutput PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestSelectedOutput>
    )
  add_custom_command(TARGET TestSelectedOutput PRE_BUILD
    COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestSelectedOutput>
    )
 endif()
@ -92,6 +62,12 @@ configure_file(
  COPYONLY
  )
 configure_file(
  phreeqc.dat.90a6449
  phreeqc.dat.90a6449
  COPYONLY
  )
 configure_file(
  ../database/phreeqc.dat
  phreeqc.dat
--- a/gtest/Makefile.am
+++ b/gtest/Makefile.am
@ -7,8 +7,9 @@ EXTRA_DIST =\
 	iso.dat\
 	kinn20140218\
 	missing_e.dat\
 	multi_punch\
 	multi_punch_no_set\
 	multi_punch\
 	phreeqc.dat.90a6449\
 	phreeqc.dat.old\
 	TestCVar.cpp\
 	TestIPhreeqc.cpp\
--- a/gtest/TestIPhreeqc.cpp
+++ b/gtest/TestIPhreeqc.cpp
@ -2608,7 +2608,7 @@ TEST(TestIPhreeqc, TestSetLogFileName)
 	ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]);
 	ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]);
 	ASSERT_EQ(std::string(""), lines[line++]);
-	ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]);
+	ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]);
 	ASSERT_EQ(std::string(""), lines[line++]);
 	ASSERT_EQ(std::string("------------------"), lines[line++]);
 	ASSERT_EQ(std::string("End of simulation."), lines[line++]);
@ -2844,7 +2844,7 @@ TEST(TestIPhreeqc, TestGetLogStringLine)
 	ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(obj.GetLogStringLine(line++)));
 	ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(obj.GetLogStringLine(line++)));
 	ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
-	ASSERT_EQ(std::string("Number of iterations: 6"), std::string(obj.GetLogStringLine(line++)));
+	ASSERT_EQ(std::string("Number of iterations: 8"), std::string(obj.GetLogStringLine(line++)));
 	ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
 	ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++)));
 	ASSERT_EQ(std::string("End of simulation."), std::string(obj.GetLogStringLine(line++)));
@ -4098,7 +4098,7 @@ TEST(TestIPhreeqc, TestMultiPunchCSelectedOutput)
 	CVar var;
 	IPhreeqc obj;
-	ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat"));
+	ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.90a6449"));
 	ASSERT_EQ(0, obj.RunFile("multi_punch"));
 	ASSERT_EQ(6, obj.GetSelectedOutputRowCount());
--- a/gtest/TestIPhreeqcLib.cpp
+++ b/gtest/TestIPhreeqcLib.cpp
@ -2853,7 +2853,7 @@ TEST(TestIPhreeqcLib, TestSetLogFileName)
 	ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]);
 	ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]);
 	ASSERT_EQ(std::string(""), lines[line++]);
-	ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]);
+	ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]);
 	ASSERT_EQ(std::string(""), lines[line++]);
 	ASSERT_EQ(std::string("------------------"), lines[line++]);
 	ASSERT_EQ(std::string("End of simulation."), lines[line++]);
@ -3115,7 +3115,7 @@ TEST(TestIPhreeqcLib, TestGetLogStringLine)
 	ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(::GetLogStringLine(n, line++)));
 	ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(::GetLogStringLine(n, line++)));
 	ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++)));
-	ASSERT_EQ(std::string("Number of iterations: 6"), std::string(::GetLogStringLine(n, line++)));
+	ASSERT_EQ(std::string("Number of iterations: 8"), std::string(::GetLogStringLine(n, line++)));
 	ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++)));
 	ASSERT_EQ(std::string("------------------"), std::string(::GetLogStringLine(n, line++)));
 	ASSERT_EQ(std::string("End of simulation."), std::string(::GetLogStringLine(n, line++)));
@ -4064,7 +4064,7 @@ TEST(TestIPhreeqcLib, TestMultiPunchCSelectedOutput)
 	int id = ::CreateIPhreeqc();
 	ASSERT_TRUE(id >= 0);
-	ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat"));
+	ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat.90a6449"));
 	ASSERT_EQ(0, ::RunFile(id, "multi_punch"));
 	ASSERT_EQ(6, ::GetSelectedOutputRowCount(id));
--- a/gtest/phreeqc.dat.90a6449
+++ b/gtest/phreeqc.dat.90a6449
--- a/phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx
+++ b/phreeqc3-doc/Phreeqc_3_2013_manual_fromPDF.docx
--- a/phreeqc3-doc/RELEASE.TXT
+++ b/phreeqc3-doc/RELEASE.TXT
@ -1,4 +1,294 @@
 Version @PHREEQC_VER@: @PHREEQC_DATE@
  	-----------------
 	August 27, 2024
  	-----------------
 	Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the
 	viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name"
 	should not contain an underscore "_", the Donnan properties are for the surface,
 	not for surface charge, thus use the surface name "Hfo", not "Hfo_w". If
 	"surface_name" is omitted, the viscosity is given for the first surface in the
 	alphabetical order.
 	The viscosity of the Donnan layer on a surface is printed now in the output file.
 	The viscosity calculation was adapted for high concentrations of neutral species
 	and gases. Viscosity parameters for CO2 were added using data from McBride et
 	al., 2015, JCED 60, 171-180. See example c:\phreeqc\viscosity\CO2.phr.
 Version 3.8.1: August 23, 2024
  	-----------------
 	August 20, 2024
  	-----------------
 	PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for
 	PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech.
 	-----------------
 	August 14, 2024
 	-----------------
 	IPhreeqc: Pull request for modifications of class definition order and header file to 
 	accommodate Clang 15 on Mac.
 	-----------------
 	August 13, 2024
 	-----------------
 	IPhreeqc: This resolves an issue when building shared libraries (DLLs) on Windows with
 	BUILD_SHARED_LIBS=ON and BUILD_TESTING=ON enabled in CMake.
 	Sets BUILD_SHARED_LIBS=OFF when building the googletest framework.
 	Adds ctest-shared.cmake for testing shared library builds.
 	It also resolves a build error that occurred when building shared libraries (DLLs) on
 	Windows using the Ninja generator.
 	Adds the _WINDLL preprocessor definition for shared Windows builds.
 	-----------------
 	August 8, 2024
  	-----------------
 	PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays 
 	in yamlphreeqc.
  	-----------------
 	July 11, 2024
  	-----------------
 	PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances
 	erroneous output was dumped for a user number.  In most cases, the
 	correct output was dumped following the erroneous output, which
 	caused the erroneous output to be ignored.
 Version 3.8.0: July  3, 2024
  	-----------------
 	May 18, 2024
  	-----------------
 	DATABASES:
 	sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com.
 	Amm.dat, iso.dat, llnl.dat, minteq.dat, minteq.v4.dat, phreeqc.dat, 
 	phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were 
 	reformatted by using the lsp utility by David Kinniburgh from phreeplot.org.
  	-----------------
 	May 3, 2024
  	-----------------
 	PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.
 	-dw Dw(25C) dw_T a a2 visc a3 a_v_dif  
 	where,
 	Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s. 
 	dw_T--Temperature dependence for diffusion coefficient.
 	a--Debye-Hückel ion size.
 	a2--exponent.
 	Visc--Viscosity exponent.
 	a3--Ionic strength exponent.
 	A_v_dif--Exponent for (viscosity_0/viscosity).
 	The diffusion coefficient is calculated as follows:
 	Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
 	ka = DH_B * a2 * I0.5/ (1 + a3)
 	av = (viscos_0/viscos)a_v_diff
 	ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
 	Dw = Dw * ff
 	Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter, 
 	I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is 
 	the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter,
 	and z is the charge on the species,the viscosity of the solution. 
 	See Robinson and Stokes, 2002, Chpt 11 for examples. 
 	The Dw and a_v_dif can be set in a USER_ program with 
 	setdiff_c("name", Dw, a_v_dif), for example: 
 	  10 print setdiff_c("H+", 9.31e-9, 1). 
 	The diffusion coefficient of H+ is handled differently with 
 	Falkenhagen equations. 
  	-----------------
 	May 3, 2024
  	-----------------
    PHREEQC: The ionic strength correction is for electromigration calculations 
 	(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
 	option is set to true for -multi_D in TRANSPORT:
 	-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion
 	true/false, multicomponent diffusion is used,
 	default tracer diffusion coefficient (used in case -dw is not defined for a species), 
 	porosity (por = 0.3), 
 	limiting porosity (0.05) below which diffusion stops, 
 	exponent n (1.0) used in calculating the effect of tortuosity on the 
 	porewater diffusion coefficient	Dp = Dw * por^n, 
 	true/false: correct Dw for ionic strength (false by default). 
  	-----------------
 	May 3, 2024
  	-----------------
 	Database: Added new database phreeqc_rates.dat. The database augments
 	phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
 	Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only 
 	Albite and quartz), and Hermanska, Voigt, Marieni, Declercq, 
    and Oelkers (2023). Parameters are defined in data blocks
 	RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
 	All minerals with rate parameters have been added in a PHASES
 	data block. Example RATES definitions using the different RATE_PARAMETERS_
 	parameters are provided for Albite and Quartz. 
  	-----------------
 	April 27, 2024
  	-----------------
 	Databases: Added new keyword data block MEAN_GAMMAS. Each line 
 	of the data block defines how to calculate the mean activity
 	coefficient for a salt with a series of pairs of 
 	aqueous species and stoichiometric coefficient. Phreeqc.dat, 
 	Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block.
 	MEAN_GAMMAS
 	MgCl2  Mg+2 1 Cl 2
 	A new Basic function MEANG will calculate mean activity coefficients
 	for salts listed in the MEAN_GAMMAS data block.
 	10 g_MgCl2 = MEANG("MgCl2")
  	-----------------
 	April 27, 2024
  	-----------------
 	PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
 	and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
 	RATE_HERMANSKA
 	RATE_PARAMETERS_PK
 #               Acid                       Neutral           Base
 #               log K    E        n(H+)    log K    E        log K    E        n(OH-)
 #               ======== ======== ======== ======== ======== ======== ======== ========
 Quartz          -30      0        0        -13.4    90.9     -30      0        0        # Table 4
 #               Acid                       Neutral           P_CO2
 #               log K    E        n(H+)    log K    E        log K    E        n(P_CO2) Table
 #               ======== ======== ======== ======== ======== ======== ======== ======== ========
 calcite         -0.3     14.4     1        -5.81    23.5     -3.48    35.4     1        33       # specify Table number for P_CO2^n(P_CO2)
 #               Acid and Fe+3                       Neutral and O2             Base
 #               log K    E        n(H+)    n(Fe+3)  log K    E        n(O2)    log K    E        n(OH-)   Table
 #               ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ========
 pyrite          -7.52    56.9    -0.5      0.5      -4.55    56.9     0.5      -30      0        0        35       # specify Table number for Fe+3 and O2
 	Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use
 	use the first form above with 8 parameters. Table 33 has a term for CO2 as in 
 	the calcite example above; parameters from table 33 are identified with a 33 in the 9th
 	field following 8 parameters. Table 35 has additional terms and data from this table
 	is identified with 35 in field 11 following 10 rate parameters. The rates for the 
 	the minerals listed in the data block can be calculated with the Basic function RATE_PK.
 	The calculated rate does not include factors for surface area or affinity.
 	10 rate = RATE_PK("Calcite")
 	RATE_PARAMETERS_SVD
 #        Table 4: E's                    Table 3: H+-reaction                H2O-reaction                        CO2-reaction    Organic_acids        OH--reaction                                Table 5
 #        H+     H2O    CO2    Org_acids OH-    pkH    nH     yAl    CAl    xBC    CBC    pkH2O  yAl    CAl    xBC    CBC    zSi    CSi    pkCO2  nCO2   pkOrg  nOrg   COrg  pkOH-  wOH-   yAl    CAl    xBC    CBC    zSi    CSi    #      Num    Mineral Formula
 #        ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ======
 Albite   3350    2500  1680   1200      3100   14.6   0.5    0.4    0.4    0.4    0.5    16.8   0.15   4      0.15   200    3      900    16.05  0.6    14.7   0.5    5     15.4   0.3    0.1    12     0.5    5      3      900    #      1.6    Albite  NaAlSi3O8
 	Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019)
 	can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters 
 	are entered for each mineral. The rates for minerals minerals listed in the data 
 	block can be calculated with the Basic function RATE_SVD. The calculated rate does 
 	not include factors for surface area or affinity.
 	10 rate = RATE_SVD("Albite")
 RATE_PARAMETERS_HERMANSKA
 #               Acid mechanism                       Neutral mechanism           Basic mechanism
 #               logk25   Aa       Eaa      n(H+)     logk25   Ab        Eab      logk25   Ac        Eac      n(OH)    #    Formula
 #               ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== =========================================
 # Amphiboles
 Anthophyllite   -12.4    5.70E-04  52       0.4      -13.7    5.00E-06  48       0        0         0        0
 	Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can 
 	be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters 
 	are entered for each mineral. The rates for minerals listed in the data block can 
 	be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not 
 	include factors for surface area or affinity.
 	10 rate = RATE_HERMANSKA("Anthophyllite")
  	-----------------
 	April 21, 2024
  	-----------------
 	PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
 	GET and PUT, except the first argument for PUT$ is a character string, 
 	and GET$ returns a character string. You may use one or more indices as
 	needed to identify the value that is saved (PUT$) or retrieved (GET$).
 	PUT$("MgCl2", 1, 1, 1)
 	x$ = GET$(1, 1, 1)
  	-----------------
 	April 19, 2024
  	-----------------
 	DATABASE: Kinec.v2.dat is a new llnl.dat style database from the 
 	CarbFix2 and GECO projects that is included in new distributions of 
 	PHREEQC. This database contains the parameters for calculating mineral 
 	dissolution rates for primary and secondary silicate minerals using the 
 	equations and parameters reported by Hermanska et al. (2022, 2023)  
 	and dissolution rates for other non-silicate mineral systems using the 
 	equations and parameters reported by Oelkers and Addassi (2024, in 
 	preparation).
  	-----------------
 	April 15, 2024
  	-----------------
 	PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of 
 	H+. The SC variable was uninitialized in that situation.
 	DATABASES: Amm.dat, phreeqc.dat, and pitzer.dat were updated with 
 	revisions to viscosity and specific conductance.
 	PhreeqcRM and IPhreeqc: Fixed bug with the temperature grid for llnl. Some 
 	internal testing and list generators used the default temperature of 25C, 
 	which caused an error if the temperature grid did not span 25C.
  	-----------------
 	March 25, 2024
  	-----------------
 	DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the 
 	specific conductance can now be done with a Debye-Hückel-Onsager equation 
 	that has both the electrophoretic and the relaxation term. (The standard 
 	phreeqc calculation uses a simple electrophoretic term only.) For 
 	individual ions, the equation can be multiplied with the viscosity ratio of 
 	the solvent and the solution, and the ion-size a in the Debye-Hückel term 
 	kappa_a can be made a function of the apparent molar volume of the ion. The 
 	options are described and used in the databases. The additions extend the 
 	applicability of the DHO equation to concentrations in the molar range, 
 	reducing AARD (average of the absolute relative deviations) for SC and 
 	transference numbers to less than 1% in many cases. For high KHCO3 
 	concentrations, the SCs indicate the presence of a KHCO3 complex that was 
 	added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 % 
 	for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are 
 	available at http://hydrochemistry.eu.  
 	PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was 
 	corrected to give the iterated density of the solutions. 
 	PHREEQC: A new option has been added. The viscosity of the EDL 
 	layer on SURFACE(s) can now be calculated and will then be used to 
 	modify the diffusion coefficients. It is set by adding c(alculate) 
 	after viscosity, for example, "-donnan 1e-8 viscosity calc". 
 	PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for 
 	example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is 
 	now re-introduced in the calculations. 
 	PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance 
 	(t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present 
 	in the solution. In previous versions a dummy value was returned when the 
 	species was predefined, but absent in the actual solution calculation. 
 	PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in 
 	Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating 
 	H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some 
 	cases and calculations failed. 
  	-----------------
 	November 15, 2023
  	-----------------
@ -27,7 +317,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
  	-----------------
 	June 1, 2023
  	-----------------	
-	Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
+	PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
 	Methods are documented in Python style and two test cases are available, one
 	of which uses every Python method that is available. 
@ -45,27 +335,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	viscosity of the solution when parameters are defined for the species with -viscosity. 
 	Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole 
 	eqution, assuming that the A term is small. The fractional contribution can be negative, for 
-	example f_visc("K+") is usually smaller than zero.
+	example f_visc("K+") is usually less than zero.
 	Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be
 	so that gas phase has reasonable H2O(g). 
 	Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the 
 	first viscosity parameter was set to 0.
-	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in 
+	Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in 
-	PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 °C, and the solubilities of 
+	phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of 
 	mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 
-	and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the 
+	and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the 
 	diffusion coefficients (-Dw) of the species were adapted using measured data of density and 
-	conductance (SC).
+	conductance (SC). Example files are available at http://hydrochemistry.eu
-	Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of 
+	Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of 
-	the specific conductance (SC) and their origin is unknown. Defined parameters in the 
+	the specific conductance (SC) and its origin is unknown. 
-	-analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat, 
+	
-	using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining 
+	Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for 
-	interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the 
+	the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem. 
-	diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured 
+	55, 62-71. (These data were used for defining interaction parameters in 
 	pitzer.dat.) The parameters for the apparent volume (-Vm), the 	diffusion 
 	coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured 	
 	data of density, conductance and viscosity of binary solutions.
 	The viscosity of the solution at P, T is now calculated and printed in the output file, and can 
@ -79,14 +368,16 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the 
 	temperature and pressure of the solution, mi is the molality of species i, made dimensionless 
-	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel 
+	by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel 
 	theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and 
-	temperature effects. The coefficients are:
+	temperature effects. 
 	The coefficients are:
 		B = b0 + b1 exp(-b2 tC)
-	where b0, b1, and b2 are coefficients, and tC is the temperature in ºC. The temperature is 
+	where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is 
-	limited to 200°C.
+	limited to 200 °C.
 		fan = (2 - tan * Van / VCl-)
@ -99,7 +390,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 		n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI)
-	where fI averages ionic strength effects and d3 is a parameter.
+	where fI averages ionic strength effects and d3 is a coefficient.
 	The coefficients are fitted on measured viscosities of binary solutions and entered 
 	with item -viscosity under keyword SOLUTION_SPECIES, for example for H+:
@ -111,8 +403,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	When the solute concentrations are seawater-like or higher, the viscosity is different 
 	from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, 
 	the complexes of SO42- with the major cations were redefined, as noted above.
-	The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species.
+	The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients 
-	Example files are in c:\phreeqc\viscosity. 	
+	of the species, and therefore the parameters for calculating the I and T dependency of the 
 	diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- 
 	species. Example files are available at http://hydrochemistry.eu.
 	Implicit calculations with option -fix_current will now account for changing concentrations in 
 	the boundary solutions of the column.
@ -138,18 +432,19 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
 	It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
 	and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
-	where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure 
+	where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure 
-	water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, 
+	water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, 
 	retrievable with PHREEQC Basic.
 	The temperature correction is always applied in multicomponent, diffusive transport and for 
 	calculating the viscosity.
-	The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D:
+	The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). 
 	The correction is applied when the option is set true in TRANSPORT, item -multi_D:
 		-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
-	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in 
+	# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in 
 	case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below 
 	which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient 
 	Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). 
@ -558,9 +853,9 @@ DELTA_H_SPECIES("CaHCO3+")          Delta H in KJ/mol. If an analytic expression
                                    Delta H is at reaction temperature, otherwise
                                    Delta H at 25C.
-DH_A0(Na+")                         Debye-Huckel species-specific ion size parameter.
+DH_A0(Na+")                         Debye-Hückel species-specific ion size parameter.
-DH_BDOT("Na+")                      Debye-Huckel species-specific ionic strength coefficient.
+DH_BDOT("Na+")                      Debye-Hückel species-specific ionic strength coefficient.
 EOL_NOTAB$                          Omits the tab that is normally printed after EOL$.
@ -588,8 +883,8 @@ type$ , moles, 1)                   0 sorted by 5th argument, 1, sorted by 3rd a
 	March 10, 2021
 	-------------
 	PHREEQC: New Basic functions return (1) delta H of species,
-	(2) delta H of a phase, (3) Debye Huckel a0 (species-specific
+	(2) delta H of a phase, (3) Debye Hückel a0 (species-specific
-	ion size), and (4) Debye Huckel bdot (species-specific ion
+	ion size), and (4) Debye Hückel bdot (species-specific ion
 	strength coefficient).
 DELTA_H_PHASE("Calcite")    		Delta H in KJ/mol. If an analytic expression exists,
@ -600,9 +895,9 @@ DELTA_H_SPECIES("CaHCO3+")			Delta H in KJ/mol. If an analytic expression exists
 									Delta H is at reaction temperature, otherwise
 									Delta H at 25C.
-DH_A0(Na+")         				Debye-Huckel species-specific ion size parameter. 
+DH_A0(Na+")         				Debye-Hückel species-specific ion size parameter. 
-DH_BDOT("Na+")  					Debye-Huckel species-specific ionic strength coefficient.
+DH_BDOT("Na+")  					Debye-Hückel species-specific ionic strength coefficient.
  	-------------
 	March 10, 2021
@ -622,8 +917,8 @@ DH_BDOT("Na+")  					Debye-Huckel species-specific ionic strength coefficient.
 	Busenberg (1982) used in pitzer.dat.
 	Modified the -analytical_expression for dolomite in 
-	phreeqc.dat and pitzer.dat, using data at 25°C from Hemingway 
+	phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway 
-	and Robie (1994) and 50-175°C from Bénézeth et al. (2018), GCA 
+	and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 
 	224, 262-275. 
  	-------------
@ -941,11 +1236,11 @@ Version 3.6.1: January 7, 2020
 	solution 0: MIX 0; 6 0. 
 	-- Thermal diffusion with the stagnant cells will be calculated when 
-	temperatures differ by more than 0.1 oC. Multicomponent diffusion 
+	temperatures differ by more than 0.1 °C. Multicomponent diffusion 
 	coefficients decrease with the viscosity of the solution, markedly 
 	affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares 
 	traditional and multicomponent diffusive transport of heat and solutes 
-	with temperatures changing from 0 to 25 oC.
+	with temperatures changing from 0 to 25 °C.
 	TRANSPORT
 	-implicit false/true 1 -30
@ -1485,7 +1780,7 @@ Version 3.6.1: January 7, 2020
 	Eliminated prints  of Total Carbon and Total CO2 in 
 	"Description of solution" when values are zero.
-	Pring and punch of cells in transport calculations with 
+	Print and punch of cells in transport calculations with 
 	stagnant zones follows the order of the cell numbers.
 	Enabled multicomponent diffusion among boundary and stagnant 
@ -1569,7 +1864,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
 	where the first number is the diffusion coeficient at 25 C, and the second number is a damping
 	factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
-	1997, Ind. Chem. Eng. Res. 36, 1932–1943:
+	1997, Ind. Chem. Eng. Res. 36, 1932-1943:
 	Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
@ -1817,7 +2112,7 @@ Version 3.3.8: September 13, 2016 (svn 11728)
 	This function identifies all of the kinetic reactants in the current KINETICS definition
 	and returns the sum of moles of all kinetic reactants. Count is number of kinetic
-	reactants. Name$ contains the kinetic reactant names. Type$ is “kin”. Moles contains the
+	reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the
 	moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
 	determined by using a reaction name from Name$ as the first argument of the
 	KINETICS_FORMULA$ Basic function.
@ -3028,11 +3323,11 @@ Version 3.0.0: February 1, 2013
 	reactions, the nonideal gas formulation of Peng and
 	Robinson, and charting. All features of PHREEQC
 	Version 3 are documented in U.S. Geological Survey
-	Techniques and Methods 6-A43, “Description of input
+	Techniques and Methods 6-A43, "Description of input
 	and examples for PHREEQC Version 3--A computer
 	program for speciation, batch-reaction, one-
 	dimensional transport, and inverse geochemical
-	calculations”, available at
+	calculations", available at
 	http://pubs.usgs.gov/tm/06/a43/. Features not
 	previously documented include Pitzer and SIT aqueous
 	models, CD-MUSIC surface complexation, isotopic
@ -3957,9 +4252,9 @@ Version 2.17.0: February 25, 2010
        Changed the calculation of Specific Conductance (SC, uS/cm)
        to be for the actual temperature of the SOLUTION (in output
        and in BASIC function SC).
-        Previous versions calculated SC for 25 oC, whereas the
+        Previous versions calculated SC for 25 °C, whereas the
        complexation model is done at the actual temperature.
-        To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE,
+        To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
        for example:
           SOLUTION 1; K 1; Cl 1; -temp 99
@ -4059,12 +4354,12 @@ Version 2.17.0: February 25, 2010
        log(K) of an exchange-half reaction depends on the equivalent
        fraction on the exchanger:
-                log(K) = log_k + a_f * (1 - ß_i)
+                log(K) = log_k + a_f * (1 - x_i)
        where log_k is the log of the equilibrium constant when all the 
                        sites are occupied by ion i,
                a_f is an empirical coefficient, and
-                ß_i is the equivalent fraction of i.
+                x_i is the equivalent fraction of i.
        a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
        Debye-Hueckel parameters.
@ -4075,7 +4370,7 @@ Version 2.17.0: February 25, 2010
                 -gamma 4.0 0.075 0.50
        The association constant for NaX becomes:
-                  log(K) = -0.5 + 0.50 * (1 - ß_Na)
+                  log(K) = -0.5 + 0.50 * (1 - x_Na)
        --------
        svn 3453
@ -4163,7 +4458,7 @@ Version 2.17.0: February 25, 2010
        phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
        where phi(i,inf) is the apparent molar volume of species i at 
-        infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i)
+        infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
        is an empirical constant, and I is the ionic strength.
        s(t) is calculated as a function of temperature. Parameterizations of
@ -5262,7 +5557,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block
        Added new keyword to make aqueous model similar to
        EQ3/6 and Geochemists Workbench when using
        llnl.dat as the database file. Values
-        of Debye-Huckel a and b and bdot (ionic strength
+        of Debye-Hückel a and b and bdot (ionic strength
        coefficient) are read at fixed temperatures.
        Linear interpolation occurs between temperatures.
@ -6783,7 +7078,7 @@ Version 2.3: Date: Tue January 2, 2001
        Added new keyword to make aqueous model similar to
                LLNL and Geochemists Workbench when using
                llnl.dat as the database file. Values
-                of Debye-Huckel a and b and bdot (ionic strength
+                of Debye-Hückel a and b and bdot (ionic strength
                coefficient) are read at fixed temperatures.
                Linear interpolation occurs between temperatures.
--- a/phreeqc3-examples/ex1.out
+++ b/phreeqc3-examples/ex1.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -111,7 +112,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 	N(-3)             1.724e-06   1.724e-06
 	N(5)              4.847e-06   4.847e-06
 	Na                4.854e-01   4.854e-01
-	O(0)              4.377e-04   4.377e-04  Equilibrium with O2(g)
+	O(0)              4.381e-04   4.381e-04  Equilibrium with O2(g)
 	S(6)              2.926e-02   2.926e-02
 	Si                7.382e-05   7.382e-05
 	U                 1.437e-08   1.437e-08
@ -120,15 +121,15 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
                                       pH  =   8.220    
                                       pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
+      Specific Conductance (µS/cm,  25°C)  = 52856
-                          Density (g/cm³)  =   1.02327
+                          Density (g/cm³)  =   1.02328
-                               Volume (L)  =   1.01279
+                               Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.95702
+                        Viscosity (mPa s)  =   0.96029
                        Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.741e-01
+                 Ionic strength (mol/kgw)  =   6.704e-01
                       Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.239e-03
+                    Total carbon (mol/kg)  =   2.238e-03
-                       Total CO2 (mol/kg)  =   2.239e-03
+                       Total CO2 (mol/kg)  =   2.238e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   7.936e-04
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
@ -140,7 +141,7 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 	Redox couple             pe  Eh (volts)
-	N(-3)/N(5)           4.6754      0.2766
+	N(-3)/N(5)           4.6747      0.2765
 	O(-2)/O(0)          12.4061      0.7339
 ----------------------------Distribution of species----------------------------
@ -148,182 +149,184 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.239e-03
+C(4)          2.238e-03
-   HCO3-           1.572e-03   1.062e-03    -2.804    -2.974    -0.170     26.61
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.983    -0.170     25.99
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
+   CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
-   CO3-2           3.972e-05   8.263e-06    -4.401    -5.083    -0.682     -0.40
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
-   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
+   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
-   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
-   (CO2)2          3.382e-12   3.949e-12   -11.471   -11.403     0.067     68.87
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
+   (CO2)2          3.254e-12   3.797e-12   -11.488   -11.421     0.067     68.87
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
+   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
 Ca            1.066e-02
-   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.471e-19
+Fe(2)         6.342e-19
-   Fe+2            4.889e-19   1.121e-19   -18.311   -18.950    -0.640    -20.71
+   Fe+2            4.879e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
+   FeCO3           1.866e-20   2.177e-20   -19.729   -19.662     0.067     (0)  
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
+   FeHCO3+         1.562e-20   1.166e-20   -19.806   -19.933    -0.127     (0)  
-   FeOH+           8.696e-21   5.768e-21   -20.061   -20.239    -0.178     (0)  
+   FeOH+           8.686e-21   5.764e-21   -20.061   -20.239    -0.178     (0)  
-   Fe(OH)2         6.840e-24   7.989e-24   -23.165   -23.098     0.067     (0)  
+   Fe(OH)2         6.842e-24   7.984e-24   -23.165   -23.098     0.067     (0)  
-   Fe(OH)3-        7.282e-26   4.830e-26   -25.138   -25.316    -0.178     (0)  
+   Fe(OH)3-        7.275e-26   4.828e-26   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
 Fe(3)         3.711e-08
-   Fe(OH)3         2.771e-08   3.237e-08    -7.557    -7.490     0.067     (0)  
+   Fe(OH)3         2.772e-08   3.235e-08    -7.557    -7.490     0.067     (0)  
-   Fe(OH)4-        7.113e-09   4.804e-09    -8.148    -8.318    -0.170     (0)  
+   Fe(OH)4-        7.107e-09   4.802e-09    -8.148    -8.319    -0.170     (0)  
-   Fe(OH)2+        2.286e-09   1.544e-09    -8.641    -8.811    -0.170     (0)  
+   Fe(OH)2+        2.284e-09   1.543e-09    -8.641    -8.812    -0.170     (0)  
-   FeOH+2          1.480e-13   2.865e-14   -12.830   -13.543    -0.713     (0)  
+   FeOH+2          1.477e-13   2.863e-14   -12.831   -13.543    -0.712     (0)  
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.430e-19   2.727e-20   -18.465   -19.564    -1.100     (0)  
+   Fe+3            3.421e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
-   Fe2(OH)2+4      2.362e-24   2.210e-26   -23.627   -25.656    -2.029     (0)  
+   Fe2(OH)2+4      2.378e-24   2.207e-26   -23.624   -25.656    -2.032     (0)  
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
-   Fe3(OH)4+5      1.055e-29   7.127e-33   -28.977   -32.147    -3.170     (0)  
+   Fe3(OH)4+5      1.066e-29   7.114e-33   -28.972   -32.148    -3.176     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.470   -44.402     0.067     28.61
+   H2              0.000e+00   0.000e+00   -44.469   -44.402     0.067     28.61
 K             1.058e-02
-   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Mn(2)         3.773e-09
-   Mn+2            2.095e-09   4.803e-10    -8.679    -9.318    -0.640    -16.36
+   Mn+2            2.125e-09   4.877e-10    -8.673    -9.312    -0.639    -16.37
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
-   MnOH+           3.029e-12   2.009e-12   -11.519   -11.697    -0.178     (0)  
+   MnOH+           3.075e-12   2.040e-12   -11.512   -11.690    -0.178     (0)  
-   Mn(OH)3-        4.946e-20   3.281e-20   -19.306   -19.484    -0.178     (0)  
+   Mn(OH)3-        5.021e-20   3.332e-20   -19.299   -19.477    -0.178     (0)  
-   Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
+   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
-Mn(3)         5.274e-26
+Mn(3)         5.345e-26
-   Mn+3            5.274e-26   4.193e-27   -25.278   -26.377    -1.100     (0)  
+   Mn+3            5.345e-26   4.258e-27   -25.272   -26.371    -1.099     (0)  
 N(-3)         1.724e-06
-   NH4+            1.597e-06   8.981e-07    -5.797    -6.047    -0.250     18.44
+   NH4+            1.618e-06   9.103e-07    -5.791    -6.041    -0.250     18.48
-   NH3             7.272e-08   8.494e-08    -7.138    -7.071     0.067     24.42
+   NH3             7.378e-08   8.610e-08    -7.132    -7.065     0.067     24.42
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
+   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
 N(5)          4.847e-06
-   NO3-            4.847e-06   2.845e-06    -5.314    -5.546    -0.231     30.29
+   NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
-   Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
+   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
 Na            4.854e-01
-   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
+   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
-O(0)          4.377e-04
+O(0)          4.381e-04
-   O2              2.189e-04   2.556e-04    -3.660    -3.592     0.067     30.40
+   O2              2.190e-04   2.556e-04    -3.659    -3.592     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
+   NH4SO4-         3.206e-08   2.000e-08    -7.494    -7.699    -0.205     18.66
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   FeHSO4+         1.819e-27   1.358e-27   -26.740   -26.867    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
-U(4)          9.204e-22
+U(4)          9.706e-22
-   U(OH)5-         9.202e-22   6.872e-22   -21.036   -21.163    -0.127     (0)  
+   U(OH)5-         9.704e-22   7.243e-22   -21.013   -21.140    -0.127     (0)  
-   U(OH)4          1.470e-25   1.716e-25   -24.833   -24.765     0.067     (0)  
+   U(OH)4          1.550e-25   1.809e-25   -24.810   -24.743     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.044   -49.073    -2.029     (0)  
+   U+4             0.000e+00   0.000e+00   -47.018   -49.051    -2.032     (0)  
-U(5)          1.445e-18
+U(5)          1.521e-18
-   UO2+            1.445e-18   1.079e-18   -17.840   -17.967    -0.127     (0)  
+   UO2+            1.521e-18   1.135e-18   -17.818   -17.945    -0.127     (0)  
 U(6)          1.437e-08
-   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
-   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
-   UO2OH+          3.018e-14   2.254e-14   -13.520   -13.647    -0.127     (0)  
+   UO2OH+          3.172e-14   2.368e-14   -13.499   -13.626    -0.127     (0)  
-   UO2+2           2.696e-16   8.384e-17   -15.569   -16.077    -0.507     (0)  
+   UO2+2           2.837e-16   8.807e-17   -15.547   -16.055    -0.508     (0)  
-   (UO2)2(OH)2+2   1.416e-21   4.405e-22   -20.849   -21.356    -0.507     (0)  
+   (UO2)2(OH)2+2   1.566e-21   4.860e-22   -20.805   -21.313    -0.508     (0)  
-   (UO2)3(OH)5+    2.059e-23   1.538e-23   -22.686   -22.813    -0.127     (0)  
+   (UO2)3(OH)5+    2.388e-23   1.782e-23   -22.622   -22.749    -0.127     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -0.96     -5.24   -4.28  CaSO4
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Aragonite         0.64     -7.69   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Calcite           0.79     -7.69   -8.48  CaCO3
  Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.37     -4.83   -1.47  CO2
+  CO2(g)           -3.37     -4.84   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
+  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
  Fe(OH)3(a)        0.18      5.07    4.89  Fe(OH)3
  Goethite          6.08      5.08   -1.00  FeOOH
-  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
+  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
  H2(g)           -41.30    -44.40   -3.10  H2
  H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.48     -0.91    1.57  NaCl
+  Halite           -2.49     -0.92    1.57  NaCl
-  Hausmannite       1.55     62.58   61.03  Mn3O4
+  Hausmannite       1.57     62.60   61.03  Mn3O4
  Hematite         14.17     10.17   -4.01  Fe2O3
-  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
-  Jarosite-K       -7.65    -16.86   -9.21  KFe3(SO4)2(OH)6
+  Jarosite-K       -7.93    -17.14   -9.21  KFe3(SO4)2(OH)6
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
-  Manganite         2.39     27.73   25.34  MnOOH
+  Manganite         2.40     27.74   25.34  MnOOH
-  Melanterite     -19.42    -21.63   -2.21  FeSO4:7H2O
+  Melanterite     -19.57    -21.77   -2.21  FeSO4:7H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
-  NH3(g)           -8.87     -7.07    1.80  NH3
+  NH3(g)           -8.86     -7.07    1.80  NH3
  O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Pyrochroite      -8.10      7.10   15.20  Mn(OH)2
+  Pyrochroite      -8.09      7.11   15.20  Mn(OH)2
  Pyrolusite        6.97     48.35   41.38  MnO2:H2O
  Quartz           -0.09     -4.07   -3.98  SiO2
  Rhodochrosite    -3.27    -14.40  -11.13  MnCO3
-  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
-  Siderite        -13.14    -24.03  -10.89  FeCO3
+  Siderite        -13.15    -24.04  -10.89  FeCO3
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
+  Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
+  Thenardite       -3.41     -3.71   -0.30  Na2SO4
-  Uraninite       -12.72    -16.21   -3.49  UO2
+  Uraninite       -12.70    -16.19   -3.49  UO2
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
--- a/phreeqc3-examples/ex10.out
+++ b/phreeqc3-examples/ex10.out
--- a/phreeqc3-examples/ex10.sel
+++ b/phreeqc3-examples/ex10.sel
--- a/phreeqc3-examples/ex11.out
+++ b/phreeqc3-examples/ex11.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -59,16 +60,16 @@ Initial solution 0.	CaCl2
                                       pH  =   6.995      Charge balance
                                       pe  =  13.632      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 152
+      Specific Conductance (µS/cm,  25°C)  = 155
                          Density (g/cm³)  =   0.99710
                               Volume (L)  =   1.00298
                        Viscosity (mPa s)  =   0.89067
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.800e-03
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.687e-21
+                 Total alkalinity (eq/kg)  =  -1.854e-20
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.260e-18
+                  Electrical balance (eq)  =   2.979e-18
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   4
                                  Total H  = 1.110124e+02
@ -125,9 +126,9 @@ Initial solution 1.	Initial solution for column
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.200e-03
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =  -9.247e-19
+                 Total alkalinity (eq/kg)  =  -1.017e-18
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -9.243e-17
+                  Electrical balance (eq)  =  -9.088e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =   3 (7 overall)
                                  Total H  = 1.110124e+02
--- a/phreeqc3-examples/ex11trn.sel
+++ b/phreeqc3-examples/ex11trn.sel
@ -7,96 +7,96 @@
                   5	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.375000000000e-01	
                   6	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.625000000000e-01	
                   7	  1.000000000001e-03	  0.000000000000e+00	  2.000000000001e-04	  0.000000000000e+00	  1.875000000000e-01	
-                   8	  1.000000000001e-03	  3.099695935215e-22	  2.000000000001e-04	  0.000000000000e+00	  2.125000000000e-01	
+                   8	  1.000000000001e-03	  3.099695935214e-22	  2.000000000001e-04	  0.000000000000e+00	  2.125000000000e-01	
-                   9	  1.000000000001e-03	  1.500942119490e-17	  2.000000000001e-04	  0.000000000000e+00	  2.375000000000e-01	
+                   9	  1.000000000001e-03	  1.500942119489e-17	  2.000000000001e-04	  0.000000000000e+00	  2.375000000000e-01	
-                  10	  1.000000000001e-03	  6.337830597343e-15	  2.000000000001e-04	  0.000000000000e+00	  2.625000000000e-01	
+                  10	  1.000000000001e-03	  6.337830597342e-15	  2.000000000001e-04	  0.000000000000e+00	  2.625000000000e-01	
                  11	  1.000000000001e-03	  4.494808745371e-13	  2.000000000001e-04	  0.000000000000e+00	  2.875000000000e-01	
-                  12	  1.000000000001e-03	  1.148716249619e-11	  2.000000000001e-04	  0.000000000000e+00	  3.125000000000e-01	
+                  12	  1.000000000001e-03	  1.148716249618e-11	  2.000000000001e-04	  0.000000000000e+00	  3.125000000000e-01	
-                  13	  1.000000000001e-03	  1.502206823479e-10	  2.000000000001e-04	  0.000000000000e+00	  3.375000000000e-01	
+                  13	  1.000000000001e-03	  1.502206823478e-10	  2.000000000001e-04	  0.000000000000e+00	  3.375000000000e-01	
                  14	  1.000000000001e-03	  1.222542814082e-09	  2.000000000001e-04	  0.000000000000e+00	  3.625000000000e-01	
-                  15	  1.000000000001e-03	  6.992469594649e-09	  2.000000000001e-04	  0.000000000000e+00	  3.875000000000e-01	
+                  15	  1.000000000001e-03	  6.992469594648e-09	  2.000000000001e-04	  0.000000000000e+00	  3.875000000000e-01	
-                  16	  1.000000000001e-03	  3.048043444698e-08	  2.000000000001e-04	  0.000000000000e+00	  4.125000000000e-01	
+                  16	  1.000000000001e-03	  3.048043444697e-08	  2.000000000001e-04	  0.000000000000e+00	  4.125000000000e-01	
-                  17	  1.000000000001e-03	  1.071736887963e-07	  2.000000000002e-04	  0.000000000000e+00	  4.375000000000e-01	
+                  17	  1.000000000000e-03	  1.071736887963e-07	  2.000000000002e-04	  0.000000000000e+00	  4.375000000000e-01	
                  18	  1.000000000000e-03	  3.167880513057e-07	  2.000000000004e-04	  0.000000000000e+00	  4.625000000000e-01	
-                  19	  9.999999999996e-04	  8.119152414854e-07	  2.000000000010e-04	  0.000000000000e+00	  4.875000000000e-01	
+                  19	  9.999999999996e-04	  8.119152414853e-07	  2.000000000010e-04	  0.000000000000e+00	  4.875000000000e-01	
                  20	  9.999999999969e-04	  1.847753785443e-06	  2.000000000038e-04	  0.000000000000e+00	  5.125000000000e-01	
-                  21	  9.999999999827e-04	  3.804229077196e-06	  2.000000000179e-04	  0.000000000000e+00	  5.375000000000e-01	
+                  21	  9.999999999827e-04	  3.804229077195e-06	  2.000000000179e-04	  0.000000000000e+00	  5.375000000000e-01	
-                  22	  9.999999999205e-04	  7.191769368189e-06	  2.000000000800e-04	  0.000000000000e+00	  5.625000000000e-01	
+                  22	  9.999999999205e-04	  7.191769368188e-06	  2.000000000800e-04	  0.000000000000e+00	  5.625000000000e-01	
                  23	  9.999999996780e-04	  1.263506022590e-05	  2.000000003226e-04	  0.000000000000e+00	  5.875000000000e-01	
                  24	  9.999999988273e-04	  2.083413717341e-05	  2.000000011732e-04	  0.000000000000e+00	  6.125000000000e-01	
-                  25	  9.999999961127e-04	  3.250742767802e-05	  2.000000038882e-04	  0.000000000000e+00	  6.375000000000e-01	
+                  25	  9.999999961127e-04	  3.250742767801e-05	  2.000000038882e-04	  0.000000000000e+00	  6.375000000000e-01	
-                  26	  9.999999881437e-04	  4.832522920787e-05	  2.000000118574e-04	  0.000000000000e+00	  6.625000000000e-01	
+                  26	  9.999999881436e-04	  4.832522920786e-05	  2.000000118574e-04	  0.000000000000e+00	  6.625000000000e-01	
-                  27	  9.999999664327e-04	  6.884373212030e-05	  2.000000335677e-04	  0.000000000000e+00	  6.875000000000e-01	
+                  27	  9.999999664326e-04	  6.884373212029e-05	  2.000000335677e-04	  0.000000000000e+00	  6.875000000000e-01	
-                  28	  9.999999111053e-04	  9.444901160400e-05	  2.000000888947e-04	  0.000000000000e+00	  7.125000000000e-01	
+                  28	  9.999999111053e-04	  9.444901160399e-05	  2.000000888947e-04	  0.000000000000e+00	  7.125000000000e-01	
-                  29	  9.999997783000e-04	  1.253179893826e-04	  2.000002216984e-04	  0.000000000000e+00	  7.375000000000e-01	
+                  29	  9.999997782999e-04	  1.253179893826e-04	  2.000002216984e-04	  0.000000000000e+00	  7.375000000000e-01	
                  30	  9.999994762263e-04	  1.614000573149e-04	  2.000005237713e-04	  0.000000000000e+00	  7.625000000000e-01	
-                  31	  9.999988216502e-04	  2.024196971846e-04	  2.000011783465e-04	  0.000000000000e+00	  7.875000000000e-01	
+                  31	  9.999988216501e-04	  2.024196971846e-04	  2.000011783465e-04	  0.000000000000e+00	  7.875000000000e-01	
-                  32	  9.999974639178e-04	  2.478976466375e-04	  2.000025360781e-04	  0.000000000000e+00	  8.125000000000e-01	
+                  32	  9.999974639177e-04	  2.478976466374e-04	  2.000025360780e-04	  0.000000000000e+00	  8.125000000000e-01	
-                  33	  9.999947567697e-04	  2.971862880220e-04	  2.000052432252e-04	  0.000000000000e+00	  8.375000000000e-01	
+                  33	  9.999947567695e-04	  2.971862880219e-04	  2.000052432252e-04	  0.000000000000e+00	  8.375000000000e-01	
-                  34	  9.999895484281e-04	  3.495140484287e-04	  2.000104515659e-04	  0.000000000000e+00	  8.625000000000e-01	
+                  34	  9.999895484279e-04	  3.495140484286e-04	  2.000104515658e-04	  0.000000000000e+00	  8.625000000000e-01	
-                  35	  9.999798465392e-04	  4.040335770973e-04	  2.000201534538e-04	  0.000000000000e+00	  8.875000000000e-01	
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+                  99	  1.306040218716e-07	  1.199990433149e-03	  1.894222604012e-06	  5.989875866872e-04	  2.487500000000e+00	
-                 100	  1.034670378744e-07	  1.199992352295e-03	  1.520225735969e-06	  5.991881536136e-04	  2.512500000000e+00	
+                 100	  1.034670378746e-07	  1.199992352295e-03	  1.520225735974e-06	  5.991881536132e-04	  2.512500000000e+00	
--- a/phreeqc3-examples/ex12.out
+++ b/phreeqc3-examples/ex12.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
--- a/phreeqc3-examples/ex12.sel
+++ b/phreeqc3-examples/ex12.sel
@ -2,7 +2,7 @@
                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 -99	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
            0.166666	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
            0.499999	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
            0.833333	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
@ -63,64 +63,64 @@
             19.1666	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
             19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837555e+00	  2.269804797033e+01	
+            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
-            0.499999	  1.732877881413e+01	  1.732819001088e+01	  6.671809981450e+00	  2.011807085413e+01	
+            0.499999	  1.732877881413e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
-            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430459e+01	  1.760856603205e+01	
+            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
-             1.16667	  9.764795286473e+00	  9.763307030588e+00	  1.423669295684e+01	  1.521227157407e+01	
+             1.16667	  9.764795286473e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
-                 1.5	  6.876991640216e+00	  6.875215357914e+00	  1.712478462909e+01	  1.296595961052e+01	
+                 1.5	  6.876991640216e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
-             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700748e+01	  1.089879733963e+01	
+             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
-             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709911e+01	  9.031344427785e+00	
+             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
-                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361581e+01	  7.375229710913e+00	
+                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
-             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169465e+01	  5.933476222847e+00	
+             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
-             3.16666	  6.047305557783e-01	  6.039382767912e-01	  2.339606171644e+01	  4.701379781822e+00	
+             3.16666	  6.047305557783e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
-                 3.5	  3.237709470080e-01	  3.232490525631e-01	  2.367675094204e+01	  3.667800399955e+00	
+                 3.5	  3.237709470080e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
-             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882845e+00	
+             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882844e+00	
-             4.16666	  8.080257204240e-02	  8.061777229747e-02	  2.391938222449e+01	  2.128773573946e+00	
+             4.16666	  8.080257204240e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568646672e-02	  3.758557520673e-02	  2.396241442239e+01	  1.582986272154e+00	
+                 4.5	  3.768568646672e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
-             4.83333	  1.679767756894e-02	  1.674652868457e-02	  2.398325346955e+01	  1.157966472263e+00	
+             4.83333	  1.679767756894e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
-             5.16666	  7.158752063679e-03	  7.134045500772e-03	  2.399286595323e+01	  8.331126368302e-01	
+             5.16666	  7.158752063679e-03	  7.134045500782e-03	  2.399286595322e+01	  8.331126368298e-01	
-             5.49999	  2.918449214332e-03	  2.907143229950e-03	  2.399709285587e+01	  5.894176946330e-01	
+             5.49999	  2.918449214332e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
-             5.83333	  1.138722696040e-03	  1.133812460283e-03	  2.399886618691e+01	  4.099979928623e-01	
+             5.83333	  1.138722696040e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
-             6.16666	  4.254688736287e-04	  4.234417524586e-04	  2.399957655782e+01	  2.803568840130e-01	
+             6.16666	  4.254688736287e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
-             6.49999	  1.523139982618e-04	  1.515173752174e-04	  2.399984848234e+01	  1.884293356575e-01	
+             6.49999	  1.523139982618e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
-             6.83333	  5.227267557720e-05	  5.197429168621e-05	  2.399994802552e+01	  1.244625136586e-01	
+             6.83333	  5.227267557720e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732480116e-05	  1.710067686707e-05	  2.399998289920e+01	  8.078763518550e-02	
+             7.16666	  1.720732480116e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
-             7.49999	  5.436192373459e-06	  5.399780020750e-06	  2.399999460014e+01	  5.153271367857e-02	
+             7.49999	  5.436192373459e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
-             7.83333	  1.649130959657e-06	  1.637243353855e-06	  2.399999836271e+01	  3.231654723820e-02	
+             7.83333	  1.649130959657e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
-             8.16666	  4.806491381349e-07	  4.769347036536e-07	  2.399999952304e+01	  1.995365519989e-02	
+             8.16666	  4.806491381349e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
-             8.49999	  1.346725366297e-07	  1.335606226395e-07	  2.399999986642e+01	  1.218958904341e-02	
+             8.49999	  1.346725366297e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
-             8.83332	  3.634765898121e-08	  3.602792250425e-08	  2.399999996396e+01	  7.477287156792e-03	
+             8.83332	  3.634765898121e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
-             9.16666	  9.688623034758e-09	  9.597781456181e-09	  2.399999999040e+01	  4.798487471579e-03	
+             9.16666	  9.688623034758e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
-             9.49999	  3.521368975345e-09	  3.486221174492e-09	  2.399999999651e+01	  3.529761278079e-03	
+             9.49999	  3.521368975345e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
-             9.83332	  5.266906600210e-09	  5.215747970469e-09	  2.399999999478e+01	  3.350250042338e-03	
+             9.83332	  5.266906600210e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464229e-08	  1.810246493771e-08	  2.399999998189e+01	  4.187235209478e-03	
+             10.1667	  1.826871464229e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356349056e-08	  6.676736728834e-08	  2.399999993323e+01	  6.195716015130e-03	
+                10.5	  6.734356349056e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
-             10.8333	  2.402639314420e-07	  2.383343475330e-07	  2.399999976165e+01	  9.768664014259e-03	
+             10.8333	  2.402639314420e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843018529e-07	  8.180891310089e-07	  2.399999918189e+01	  1.557505013667e-02	
+             11.1667	  8.242843018529e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
-                11.5	  2.716922549622e-06	  2.697877300180e-06	  2.399999730209e+01	  2.462264894765e-02	
+                11.5	  2.716922549622e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
-             11.8333	  8.598959192629e-06	  8.542946913497e-06	  2.399999145700e+01	  3.834165440595e-02	
+             11.8333	  8.598959192629e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
-             12.1667	  2.611819663843e-05	  2.596074280449e-05	  2.399997403917e+01	  5.868305693760e-02	
+             12.1667	  2.611819663843e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967015818e-05	  7.566701745603e-05	  2.399992433285e+01	  8.822247450201e-02	
+                12.5	  7.608967015818e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450200e-02	
-             12.8333	  2.124941138159e-04	  2.114118449121e-04	  2.399978858796e+01	  1.302558794738e-01	
+             12.8333	  2.124941138159e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
-             13.1667	  5.685367828663e-04	  5.658959587677e-04	  2.399943410375e+01	  1.888688939345e-01	
+             13.1667	  5.685367828663e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511045e-03	  1.450373187820e-03	  2.399854962640e+01	  2.689568433456e-01	
+                13.5	  1.456506511045e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772369452e-03	  3.557230846963e-03	  2.399644276858e+01	  3.761696764504e-01	
+             13.8333	  3.570772369452e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702446682e-03	  8.344318209107e-03	  2.399165568100e+01	  5.167554989993e-01	
+             14.1667	  8.372702446682e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306260e-02	  2.398128971588e+01	  6.972801618698e-01	
+                14.5	  1.876668623423e-02	  1.871028306261e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855158439e-02	  4.008246069530e-02	  2.395991753791e+01	  9.242091443387e-01	
+             14.8333	  4.018855158439e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443386e-01	
-             15.1667	  8.218587185627e-02	  8.199729506176e-02	  2.391800270314e+01	  1.203352315083e+00	
+             15.1667	  8.218587185627e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
-                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996926e+01	  1.539191520809e+00	
+                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520808e+00	
-             15.8333	  2.987859018573e-01	  2.982865097096e-01	  2.370171348749e+01	  1.934133647612e+00	
+             15.8333	  2.987859018573e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
-             16.1667	  5.307585250720e-01	  5.300169112942e-01	  2.346998308535e+01	  2.387754908519e+00	
+             16.1667	  5.307585250720e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902916e-01	  8.979611508073e-01	  2.310203884528e+01	  2.896121734266e+00	
+                16.5	  8.989956902916e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734265e+00	
-             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
+             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434101e+00	
-             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
+             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732561e+00	
-                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
+                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608377e+00	
-             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
+             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898756e+00	
-             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888776e+01	  5.837544906627e+00	
+             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
-                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572386e+00	
+                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
-             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
+             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769770e+00	
-             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
+             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340318e+00	
-                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582944e+01	  7.457984760712e+00	
+                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
-             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
+             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188889e+00	
--- a/phreeqc3-examples/ex12a.out
+++ b/phreeqc3-examples/ex12a.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
--- a/phreeqc3-examples/ex12a.sel
+++ b/phreeqc3-examples/ex12a.sel
@ -1,5 +1,5 @@
              dist_x	                temp	             Na_mmol	              K_mmol	             Cl_mmol	            error_Cl	            error_Na	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                 0.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 1.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                 2.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
@ -20,17 +20,17 @@
                17.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                18.5	  0.000000000000e+00	  0.000000000000e+00	  2.400000000010e+01	  0.000000000000e+00	
                19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-                   0	  2.400000000000e+01	  2.400000000001e+01	  0.000000000000e+00	  2.400000000001e+01	 -2.401100845928e-11	 -2.401057130896e-11	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	 -2.400000337355e-11	 -2.400000684299e-11	
-                 0.5	  1.686181418415e+01	  1.686133609178e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717848272e-06	  5.068336357383e-04	
+                 0.5	  1.686181418415e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
-                 1.5	  6.421492325960e+00	  6.419558988193e+00	  1.758044099841e+01	  1.294968671941e+01	  1.730376475858e-05	  5.127073405275e-04	
+                 1.5	  6.421492325960e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
-                 2.5	  1.759908541854e+00	  1.758534659760e+00	  2.224146533044e+01	  7.342808261289e+00	  3.561257293223e-05	  9.186006160917e-05	
+                 2.5	  1.759908541854e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161037e-05	
-                 3.5	  3.571924631562e-01	  3.567054178267e-01	  2.364329457694e+01	  3.623408283677e+00	  4.959925524357e-05	 -3.682506955372e-05	
+                 3.5	  3.571924631562e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
-                 4.5	  5.490209781371e-02	  5.479279662420e-02	  2.394520720114e+01	  1.538555967128e+00	  5.006313596798e-05	 -1.968447681420e-05	
+                 4.5	  5.490209781371e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
-                 5.5	  6.484238380348e-03	  6.467124487003e-03	  2.399353287476e+01	  5.556625533108e-01	  3.820767165765e-05	 -4.051252484619e-06	
+                 5.5	  6.484238380348e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
-                 6.5	  5.926340095484e-04	  5.906785140034e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987214e-05	 -4.873052767781e-07	
+                 6.5	  5.926340095484e-04	  5.906785140029e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
-                 7.5	  4.190926756604e-05	  4.174299654829e-05	  2.399995825704e+01	  4.224784404202e-02	  1.054699173426e-05	 -3.900783491554e-08	
+                 7.5	  4.190926756604e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
-                 8.5	  2.276345750780e-06	  2.265781717013e-06	  2.399999773430e+01	  8.664946370890e-03	  3.823149392512e-06	 -2.221207693064e-09	
+                 8.5	  2.276345750780e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
-                 9.5	  1.396593677778e-07	  1.389123928276e-07	  2.399999986118e+01	  2.055609847092e-03	
+                 9.5	  1.396593677778e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
                10.5	  1.138869021831e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
                11.5	  2.090811414205e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
                12.5	  2.951795282278e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
@ -101,44 +101,44 @@
             19.1667	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
                19.5	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
             19.8333	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
-            0.166667	  2.173421305916e+01	  2.173403386064e+01	  2.265966136453e+00	  2.269804666232e+01	
+            0.166667	  2.173421305916e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
-                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494266e+00	  2.011806700219e+01	  9.000885020996e-08	  3.998622945188e-05	
+                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885944563e-08	  3.998622946029e-05	
-            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984596e+01	
+            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
-             1.16667	  9.764783869793e+00	  9.763295612556e+00	  1.423670437487e+01	  1.521226338238e+01	
+             1.16667	  9.764783869793e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
-                 1.5	  6.876979954453e+00	  6.875203671277e+00	  1.712479631572e+01	  1.296594983170e+01	  1.040652464979e-06	  5.706265744324e-05	
+                 1.5	  6.876979954453e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470946e-06	  5.706265744742e-05	
-             1.83333	  4.633445178532e+00	  4.631592230631e+00	  1.936840775690e+01	  1.089878644682e+01	
+             1.83333	  4.633445178532e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
-             2.16667	  2.983957613764e+00	  2.982233846718e+00	  2.101776614197e+01	  9.031332911154e+00	
+             2.16667	  2.983957613764e+00	  2.982233846716e+00	  2.101776614197e+01	  9.031332911150e+00	
-                 2.5	  1.835670035272e+00	  1.834219344985e+00	  2.216578064517e+01	  7.375218041925e+00	  3.202792296072e-06	  1.617537638391e-05	
+                 2.5	  1.835670035272e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299459e-06	  1.617537638526e-05	
-             2.83333	  1.078309641703e+00	  1.077193213981e+00	  2.292280677774e+01	  5.933464823770e+00	
+             2.83333	  1.078309641703e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
-             3.16667	  6.047271172834e-01	  6.039348411910e-01	  2.339606515204e+01	  4.701369003158e+00	
+             3.16667	  6.047271172834e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
-                 3.5	  3.237687663205e-01	  3.232468743681e-01	  2.367675312023e+01	  3.667790507030e+00	  5.217031890525e-06	 -3.366526095183e-06	
+                 3.5	  3.237687663205e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892205e-06	 -3.366526094913e-06	
-             3.83333	  1.655091653734e-01	  1.651883636812e-01	  2.383481163211e+01	  2.816693051605e+00	
+             3.83333	  1.655091653734e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
-             4.16667	  8.080184009388e-02	  8.061704168694e-02	  2.391938295510e+01	  2.128765894912e+00	
+             4.16667	  8.080184009388e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
-                 4.5	  3.768529738011e-02	  3.758518697828e-02	  2.396241481061e+01	  1.582979760725e+00	  5.639342371762e-06	 -2.476867168276e-06	
+                 4.5	  3.768529738011e-02	  3.758518697824e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372489e-06	 -2.476867168243e-06	
-             4.83333	  1.679748179371e-02	  1.674633341903e-02	  2.398325366481e+01	  1.157961083143e+00	
+             4.83333	  1.679748179371e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658672534e-03	  7.133952391650e-03	  2.399286604633e+01	  8.331082803358e-01	
+             5.16667	  7.158658672534e-03	  7.133952391643e-03	  2.399286604633e+01	  8.331082803354e-01	
-                 5.5	  2.918406916536e-03	  2.907101078214e-03	  2.399709289802e+01	  5.894142528792e-01	  4.455972089240e-06	 -4.912290758305e-07	
+                 5.5	  2.918406916536e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089510e-06	 -4.912290758279e-07	
-             5.83333	  1.138704483513e-03	  1.133794318824e-03	  2.399886620505e+01	  4.099953343115e-01	
+             5.83333	  1.138704483513e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
-             6.16667	  4.254614091982e-04	  4.234343206141e-04	  2.399957656525e+01	  2.803548753978e-01	
+             6.16667	  4.254614091982e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
-                 6.5	  1.523110828883e-04	  1.515144739609e-04	  2.399984848524e+01	  1.884278508359e-01	  2.697942282987e-06	 -4.814123673560e-08	
+                 6.5	  1.523110828883e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673546e-08	
-             6.83333	  5.227158933236e-05	  5.197321123251e-05	  2.399994802660e+01	  1.244614394111e-01	
+             6.83333	  5.227158933236e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
-             7.16667	  1.720693831522e-05	  1.710029263506e-05	  2.399998289958e+01	  8.078687428985e-02	
+             7.16667	  1.720693831522e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
-                 7.5	  5.436060934909e-06	  5.399649415902e-06	  2.399999460027e+01	  5.153218579106e-02	  1.262649985228e-06	 -2.664487783145e-09	
+                 7.5	  5.436060934909e-06	  5.399649415897e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985251e-06	 -2.664487783140e-09	
-             7.83333	  1.649088195275e-06	  1.637200882996e-06	  2.399999836275e+01	  3.231618817632e-02	
+             7.83333	  1.649088195275e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
-             8.16667	  4.806358157844e-07	  4.769214798039e-07	  2.399999952305e+01	  1.995341519605e-02	
+             8.16667	  4.806358157844e-07	  4.769214798034e-07	  2.399999952305e+01	  1.995341519604e-02	
-                 8.5	  1.346685590700e-07	  1.335566766313e-07	  2.399999986642e+01	  1.218943044883e-02	  2.986653145740e-07	 -8.898265268258e-11	
+                 8.5	  1.346685590700e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268245e-11	
-             8.83333	  3.634651793240e-08	  3.602679113547e-08	  2.399999996396e+01	  7.477181955867e-03	
+             8.83333	  3.634651793240e-08	  3.602679113544e-08	  2.399999996396e+01	  7.477181955864e-03	
-             9.16667	  9.688299803978e-09	  9.597461159252e-09	  2.399999999040e+01	  4.798414843919e-03	
+             9.16667	  9.688299803978e-09	  9.597461159243e-09	  2.399999999040e+01	  4.798414843917e-03	
-                 9.5	  3.521245209155e-09	  3.486098607352e-09	  2.399999999651e+01	  3.529705336617e-03	
+                 9.5	  3.521245209155e-09	  3.486098607350e-09	  2.399999999651e+01	  3.529705336616e-03	
-             9.83333	  5.266729325119e-09	  5.215572366277e-09	  2.399999999478e+01	  3.350197792357e-03	
+             9.83333	  5.266729325119e-09	  5.215572366276e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814042878e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
+             10.1667	  1.826814042878e-08	  1.810189577525e-08	  2.399999998189e+01	  4.187174719459e-03	
                10.5	  6.734157441183e-08	  6.676539459885e-08	  2.399999993322e+01	  6.195634766519e-03	
             10.8333	  2.402572726136e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
-             11.1667	  8.242629300769e-07	  8.180679126565e-07	  2.399999918191e+01	  1.557488011882e-02	
+             11.1667	  8.242629300769e-07	  8.180679126564e-07	  2.399999918191e+01	  1.557488011882e-02	
                11.5	  2.716856871595e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
             11.8333	  8.598766106045e-06	  8.542755015542e-06	  2.399999145719e+01	  3.834130428025e-02	
             12.1667	  2.611765408526e-05	  2.596020332212e-05	  2.399997403971e+01	  5.868256892109e-02	
-                12.5	  7.608821445992e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
+                12.5	  7.608821445992e-05	  7.566556929142e-05	  2.399992433429e+01	  8.822180939210e-02	
             12.8333	  2.124903882618e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
             13.1667	  5.685276979853e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
                13.5	  1.456485427866e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
--- a/phreeqc3-examples/ex13a.out
+++ b/phreeqc3-examples/ex13a.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
                                       pH  =   7.000    
                                       pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -227,7 +228,7 @@ X                1.000e-03 mol
                                       pH  =   7.000      Charge balance
                                       pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
   K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
--- a/phreeqc3-examples/ex13ac.out
+++ b/phreeqc3-examples/ex13ac.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
                                       pH  =   7.000    
                                       pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -227,7 +228,7 @@ X                1.000e-03 mol
                                       pH  =   7.000      Charge balance
                                       pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
   K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
--- a/phreeqc3-examples/ex13b.out
+++ b/phreeqc3-examples/ex13b.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
                                       pH  =   7.000    
                                       pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -227,7 +228,7 @@ X                1.000e-03 mol
                                       pH  =   7.000      Charge balance
                                       pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
   K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
--- a/phreeqc3-examples/ex13c.out
+++ b/phreeqc3-examples/ex13c.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
                                       pH  =   7.000    
                                       pe  =  13.622      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -227,7 +228,7 @@ X                1.000e-03 mol
                                       pH  =   7.000      Charge balance
                                       pe  =  13.622      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 140
+      Specific Conductance (µS/cm,  25°C)  = 141
                          Density (g/cm³)  =   0.99711
                               Volume (L)  =   1.00301
                        Viscosity (mPa s)  =   0.89011
@ -255,7 +256,7 @@ H(0)          0.000e+00
 K             1.000e-03
   K+              1.000e-03   9.649e-04    -3.000    -3.016    -0.016      9.01
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.96
+   NH4+            0.000e+00   0.000e+00   -62.898   -62.914    -0.016     17.89
   NH3             0.000e+00   0.000e+00   -65.158   -65.158     0.000     24.42
 N(0)          1.351e-19
   N2              6.757e-20   6.759e-20   -19.170   -19.170     0.000     29.29
--- a/phreeqc3-examples/ex14.out
+++ b/phreeqc3-examples/ex14.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -87,21 +88,21 @@ Initial solution 1.	Brine
                                       pH  =   5.713    
                                       pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 264118
+      Specific Conductance (µS/cm,  25°C)  = 243000
-                          Density (g/cm³)  =   1.21637
+                          Density (g/cm³)  =   1.21629
-                               Volume (L)  =   1.13692
+                               Volume (L)  =   1.13700
-                        Viscosity (mPa s)  =   1.95530
+                        Viscosity (mPa s)  =   1.95441
                        Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.269e+00
+                 Ionic strength (mol/kgw)  =   7.270e+00
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.725e-03
+                 Total alkalinity (eq/kg)  =   3.608e-03
                       Total CO2 (mol/kg)  =   3.960e-03
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -2.164e-15
+                  Electrical balance (eq)  =  -3.249e-13
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
+                               Iterations  =  14
-                                  Total H  = 1.110162e+02
+                                  Total H  = 1.110160e+02
-                                  Total O  = 5.553686e+01
+                                  Total O  = 5.553674e+01
 ----------------------------Distribution of species----------------------------
@ -113,83 +114,83 @@ Initial solution 1.	Brine
   H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   H3AsO4          8.668e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
+   H3AsO4          8.669e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
-   HAsO4-2         8.510e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
+   HAsO4-2         8.507e-12   7.779e-09   -11.070    -8.109     2.961     (0)  
-   AsO4-3          2.765e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
+   AsO4-3          2.763e-21   1.270e-14   -20.559   -13.896     6.663     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.672  -143.945     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.496  -143.769     0.727     35.46
 C(4)          3.960e-03
-   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
-   CO2             2.346e-04   7.083e-04    -3.630    -3.150     0.480     34.43
+   CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
-   HCO3-           2.207e-04   1.276e-04    -3.656    -3.894    -0.238     36.42
+   HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
-   CO3-2           2.763e-08   3.091e-09    -7.559    -8.510    -0.951      9.50
+   CO3-2           4.143e-08   4.635e-09    -7.383    -8.334    -0.951     10.19
-   (CO2)2          1.727e-09   9.208e-09    -8.763    -8.036     0.727     68.87
+   (CO2)2          3.882e-09   2.070e-08    -8.411    -7.684     0.727     68.87
 Ca            4.655e-01
-   Ca+2            4.635e-01   7.115e-01    -0.334    -0.148     0.186    -13.79
+   Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
-   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
-   CaOH+           8.702e-09   4.785e-08    -8.060    -7.320     0.740     (0)  
+   CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     0.740     (0)  
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
+   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
 Cl            6.642e+00
   Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
   HCl             2.238e-09   2.778e-06    -8.650    -5.556     3.094     (0)  
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
 Mg            1.609e-01
-   Mg+2            1.593e-01   5.239e-01    -0.798    -0.281     0.517    -17.22
+   Mg+2            1.585e-01   5.213e-01    -0.800    -0.283     0.517    -17.22
-   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
-   MgOH+           1.231e-06   7.707e-07    -5.910    -6.113    -0.204     (0)  
+   MgOH+           1.225e-06   7.669e-07    -5.912    -6.115    -0.204     (0)  
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
+   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
 Na            5.402e+00
-   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
   NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
-O(0)          9.586e-05
+O(0)          9.585e-05
   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -141.880  -141.153     0.727     36.27
+   H2S             0.000e+00   0.000e+00  -141.404  -140.677     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -142.046  -142.382    -0.335     23.12
+   HS-             0.000e+00   0.000e+00  -141.570  -141.905    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.311  -283.584     0.727     30.09
+   (H2S)2          0.000e+00   0.000e+00  -283.359  -282.632     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.344    -1.304     24.85
+   SO4-2           2.734e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
+   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
+   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
-   HSO4-           1.553e-10   8.536e-10    -9.809    -9.069     0.740     42.16
+   HSO4-           4.648e-10   2.556e-09    -9.333    -8.592     0.740     42.16
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -1.21     -5.49   -4.28  CaSO4
+  Anhydrite        -0.74     -5.01   -4.28  CaSO4
-  Aragonite        -0.32     -8.66   -8.34  CaCO3
+  Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Calcite          -0.18     -8.66   -8.48  CaCO3
+  Calcite          -0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -141.14   -143.95   -2.80  CH4
+  CH4(g)         -140.97   -143.77   -2.80  CH4
-  CO2(g)           -1.68     -3.15   -1.47  CO2
+  CO2(g)           -1.51     -2.97   -1.47  CO2
-  Dolomite         -0.36    -17.45  -17.08  CaMg(CO3)2
+  Dolomite         -0.01    -17.10  -17.08  CaMg(CO3)2
-  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
+  Epsomite         -4.15     -5.89   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Gypsum           -0.64     -5.22   -4.58  CaSO4:2H2O
  H2(g)           -41.40    -44.50   -3.10  H2
  H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -140.16   -148.09   -7.94  H2S
+  H2S(g)         -139.68   -147.62   -7.94  H2S
  Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.69     -6.26   -1.57  MgSO4:6H2O
+  Hexahydrite      -4.22     -5.78   -1.57  MgSO4:6H2O
-  Kieserite        -4.57     -5.73   -1.16  MgSO4:H2O
+  Kieserite        -4.09     -5.26   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
  O2(g)            -0.70     -3.59   -2.89  O2	 Pressure   0.2 atm, phi 1.000
-  Sulfur         -104.69    -99.80    4.88  S
+  Sulfur         -104.21    -99.33    4.88  S
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Thenardite       -2.51     -2.81   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -229,128 +230,128 @@ Using pure phase assemblage 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Calcite           0.00    -8.48     -8.48    1.000e-01   1.049e-01   4.907e-03
+Calcite           0.00    -8.48     -8.48    1.000e-01   1.065e-01   6.536e-03
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.489e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.597e+00  -3.272e-03
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
 	As                2.500e-08   2.500e-08
-	C                 4.031e-03   4.031e-03
+	C                 3.968e-03   3.968e-03
-	Ca                4.631e-01   4.631e-01
+	Ca                4.622e-01   4.622e-01
 	Cl                6.642e+00   6.642e+00
-	Mg                1.634e-01   1.634e-01
+	Mg                1.642e-01   1.642e-01
 	Na                5.402e+00   5.402e+00
 	S                 4.725e-03   4.725e-03
 ----------------------------Description of solution----------------------------
-                                       pH  =   5.879      Charge balance
+                                       pH  =   5.720      Charge balance
-                                       pe  =  14.796      Adjusted to redox equilibrium
+                                       pe  =  14.955      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 264107
+      Specific Conductance (µS/cm,  25°C)  = 242937
-                          Density (g/cm³)  =   1.21635
+                          Density (g/cm³)  =   1.21626
-                               Volume (L)  =   1.13691
+                               Volume (L)  =   1.13699
-                        Viscosity (mPa s)  =   1.95565
+                        Viscosity (mPa s)  =   1.95490
                        Activity of water  =   0.785
-                 Ionic strength (mol/kgw)  =   7.269e+00
+                 Ionic strength (mol/kgw)  =   7.270e+00
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.867e-03
+                 Total alkalinity (eq/kg)  =   3.625e-03
-                       Total CO2 (mol/kg)  =   4.031e-03
+                       Total CO2 (mol/kg)  =   3.968e-03
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.756e-13
+                  Electrical balance (eq)  =   3.117e-09
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =   3
+                               Iterations  =   2
-                                  Total H  = 1.110162e+02
+                                  Total H  = 1.110160e+02
-                                  Total O  = 5.553707e+01
+                                  Total O  = 5.553677e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   H+              1.882e-06   1.322e-06    -5.725    -5.879    -0.153      0.00
+   H+              2.712e-06   1.905e-06    -5.567    -5.720    -0.153      0.00
-   OH-             1.300e-08   6.005e-09    -7.886    -8.221    -0.335      6.33
+   OH-             9.023e-09   4.168e-09    -8.045    -8.380    -0.335      6.33
   H2O             5.551e+01   7.846e-01     1.744    -0.105     0.000     18.07
 As            2.500e-08
   H2AsO4-         2.498e-08   1.374e-07    -7.602    -6.862     0.740     (0)  
-   HAsO4-2         1.246e-11   1.139e-08   -10.904    -7.944     2.961     (0)  
+   HAsO4-2         8.646e-12   7.906e-09   -11.063    -8.102     2.961     (0)  
-   H3AsO4          5.919e-12   3.157e-11   -11.228   -10.501     0.727     (0)  
+   H3AsO4          8.529e-12   4.549e-11   -11.069   -10.342     0.727     (0)  
-   AsO4-3          5.930e-21   2.724e-14   -20.227   -13.565     6.662     (0)  
+   AsO4-3          2.854e-21   1.312e-14   -20.545   -13.882     6.663     (0)  
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -144.824  -144.097     0.727     35.46
+   CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
-C(4)          4.031e-03
+C(4)          3.968e-03
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
-   HCO3-           2.281e-04   1.319e-04    -3.642    -3.880    -0.238     36.42
+   CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
-   CO2             1.656e-04   5.000e-04    -3.781    -3.301     0.480     34.43
+   HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   CO3-2           4.182e-08   4.679e-09    -7.379    -8.330    -0.951      9.50
+   CO3-2           4.181e-08   4.678e-09    -7.379    -8.330    -0.951     10.19
-   (CO2)2          8.605e-10   4.588e-09    -9.065    -8.338     0.727     68.87
+   (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
-Ca            4.631e-01
+Ca            4.622e-01
-   Ca+2            4.610e-01   7.077e-01    -0.336    -0.150     0.186    -13.79
+   Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
   CaCO3           1.043e-06   5.563e-06    -5.982    -5.255     0.727    -14.60
-   CaOH+           1.267e-08   6.969e-08    -7.897    -7.157     0.740     (0)  
+   CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     0.740     (0)  
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
+   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
 Cl            6.642e+00
   Cl-             6.642e+00   4.165e+00     0.822     0.620    -0.203     20.27
-   HCl             1.529e-09   1.897e-06    -8.816    -5.722     3.094     (0)  
+   HCl             2.202e-09   2.734e-06    -8.657    -5.563     3.094     (0)  
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -45.226   -44.499     0.727     28.61
-Mg            1.634e-01
+Mg            1.642e-01
-   Mg+2            1.617e-01   5.318e-01    -0.791    -0.274     0.517    -17.22
+   Mg+2            1.617e-01   5.320e-01    -0.791    -0.274     0.517    -17.22
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
-   MgOH+           1.831e-06   1.146e-06    -5.737    -5.941    -0.204     (0)  
+   MgOH+           1.271e-06   7.954e-07    -5.896    -6.099    -0.204     (0)  
   MgCO3           4.453e-07   2.375e-06    -6.351    -5.624     0.727    -17.09
-   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
+   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
 Na            5.402e+00
-   Na+             5.397e+00   1.072e+01     0.732     1.030     0.298      1.52
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
-   NaOH            1.207e-18   6.438e-18   -17.918   -17.191     0.727     (0)  
+   NaOH            8.380e-19   4.469e-18   -18.077   -17.350     0.727     (0)  
-O(0)          9.586e-05
+O(0)          9.585e-05
   O2              4.793e-05   2.556e-04    -4.319    -3.592     0.727     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -142.211  -141.484     0.727     36.27
+   H2S             0.000e+00   0.000e+00  -141.418  -140.691     0.727     36.27
-   HS-             0.000e+00   0.000e+00  -142.212  -142.547    -0.335     23.12
+   HS-             0.000e+00   0.000e+00  -141.577  -141.912    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.974  -284.247     0.727     30.09
+   (H2S)2          0.000e+00   0.000e+00  -283.387  -282.660     0.727     30.09
 S(6)          4.725e-03
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.343    -1.304     24.85
+   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
-   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
+   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
+   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
-   HSO4-           1.060e-10   5.830e-10    -9.975    -9.234     0.740     42.16
+   HSO4-           4.574e-10   2.515e-09    -9.340    -8.599     0.740     42.16
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -1.22     -5.49   -4.28  CaSO4
+  Anhydrite        -0.74     -5.02   -4.28  CaSO4
  Aragonite        -0.14     -8.48   -8.34  CaCO3
  Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -141.29   -144.10   -2.80  CH4
+  CH4(g)         -140.98   -143.78   -2.80  CH4
-  CO2(g)           -1.83     -3.30   -1.47  CO2
+  CO2(g)           -1.52     -2.98   -1.47  CO2
  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
+  Epsomite         -4.14     -5.88   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Gypsum           -0.65     -5.23   -4.58  CaSO4:2H2O
  H2(g)           -41.40    -44.50   -3.10  H2
  H2O(g)           -1.61     -0.11    1.50  H2O
-  H2S(g)         -140.49   -148.43   -7.94  H2S
+  H2S(g)         -139.70   -147.63   -7.94  H2S
  Halite            0.08      1.65    1.57  NaCl
-  Hexahydrite      -4.68     -6.25   -1.57  MgSO4:6H2O
+  Hexahydrite      -4.21     -5.77   -1.57  MgSO4:6H2O
-  Kieserite        -4.56     -5.72   -1.16  MgSO4:H2O
+  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Mirabilite       -2.62     -3.86   -1.24  Na2SO4:10H2O
  O2(g)            -0.70     -3.59   -2.89  O2
-  Sulfur         -105.02   -100.14    4.88  S
+  Sulfur         -104.22    -99.34    4.88  S
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Thenardite       -2.51     -2.81   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -396,11 +397,11 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 Surf          
-	  5.179e-02  Surface charge, eq
+	  5.630e-02  Surface charge, eq
-	  2.776e-01  sigma, C/m²
+	  3.018e-01  sigma, C/m²
-	  4.071e-02  psi, V
+	  4.360e-02  psi, V
-	 -1.584e+00  -F*psi/RT
+	 -1.697e+00  -F*psi/RT
-	  2.051e-01  exp(-F*psi/RT)
+	  1.832e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
@ -410,12 +411,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
-	SurfOH2+          5.673e-02       0.810   5.673e-02      -1.246
+	SurfOH2+          5.939e-02       0.848   5.939e-02      -1.226
-	SurfOH            1.073e-02       0.153   1.073e-02      -1.969
+	SurfOH            8.727e-03       0.125   8.727e-03      -2.059
-	SurfOHAsO4-3      1.289e-03       0.018   1.289e-03      -2.890
+	SurfHAsO4-        9.359e-04       0.013   9.359e-04      -3.029
-	SurfHAsO4-        1.028e-03       0.015   1.028e-03      -2.988
+	SurfOHAsO4-3      7.082e-04       0.010   7.082e-04      -3.150
-	SurfH2AsO4        1.759e-04       0.003   1.759e-04      -3.755
+	SurfH2AsO4        2.061e-04       0.003   2.061e-04      -3.686
-	SurfO-            4.649e-05       0.001   4.649e-05      -4.333
+	SurfO-            2.938e-05       0.000   2.938e-05      -4.532
 ------------------
 End of simulation.
@ -463,17 +464,17 @@ Initial solution 0.	20 x precipitation
                                       pH  =   4.600    
                                       pe  =  16.022      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 82
+      Specific Conductance (µS/cm,  25°C)  = 81
                          Density (g/cm³)  =   0.99708
                               Volume (L)  =   1.00298
-                        Viscosity (mPa s)  =   0.89051
+                        Viscosity (mPa s)  =   0.89050
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.037e-03
+                 Ionic strength (mol/kgw)  =   1.036e-03
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =  -2.630e-05
                       Total CO2 (mol/kg)  =   1.096e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.501e-16
+                  Electrical balance (eq)  =   1.978e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   9
                                  Total H  = 1.110125e+02
@ -491,53 +492,53 @@ C(-4)         0.000e+00
   CH4             0.000e+00   0.000e+00  -145.553  -145.553     0.000     35.46
 C(4)          1.096e-05
   CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.55
+   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
-   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
+   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
   (CO2)2          2.126e-12   2.127e-12   -11.672   -11.672     0.000     68.87
-   CO3-2           4.106e-13   3.558e-13   -12.387   -12.449    -0.062     -4.07
+   CO3-2           4.105e-13   3.558e-13   -12.387   -12.449    -0.062     -3.93
-   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Ca            1.916e-04
   Ca+2            1.860e-04   1.612e-04    -3.731    -3.793    -0.062    -18.14
-   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
   CaOH+           1.104e-12   1.065e-12   -11.957   -11.973    -0.016     (0)  
-   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   CaCO3           9.632e-14   9.634e-14   -13.016   -13.016     0.000    -14.60
 Cl            1.337e-04
   Cl-             1.337e-04   1.289e-04    -3.874    -3.890    -0.016     18.08
   HCl             1.114e-09   1.116e-09    -8.953    -8.952     0.000     (0)  
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -44.394   -44.394     0.000     28.61
 Mg            3.580e-05
-   Mg+2            3.426e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
+   Mg+2            3.427e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
-   MgHCO3+         6.871e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
-   MgOH+           4.450e-12   4.295e-12   -11.352   -11.367    -0.015     (0)  
+   MgOH+           4.450e-12   4.296e-12   -11.352   -11.367    -0.015     (0)  
   MgCO3           1.009e-14   1.009e-14   -13.996   -13.996     0.000    -17.09
 Na            1.227e-04
-   Na+             1.226e-04   1.182e-04    -3.912    -3.927    -0.016     -1.48
+   Na+             1.223e-04   1.179e-04    -3.913    -3.928    -0.016     -1.48
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
-   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
+   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
-   NaOH            4.763e-24   4.764e-24   -23.322   -23.322     0.000     (0)  
+   NaOH            4.751e-24   4.753e-24   -23.323   -23.323     0.000     (0)  
 O(0)          5.111e-04
   O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -137.289  -137.289     0.000     36.27
+   H2S             0.000e+00   0.000e+00  -137.290  -137.290     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -139.615  -139.631    -0.016     20.60
+   HS-             0.000e+00   0.000e+00  -139.616  -139.632    -0.016     20.60
-   S-2             0.000e+00   0.000e+00  -147.887  -147.949    -0.062     (0)  
+   S-2             0.000e+00   0.000e+00  -147.887  -147.950    -0.062     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -275.857  -275.857     0.000     30.09
+   (H2S)2          0.000e+00   0.000e+00  -275.858  -275.858     0.000     30.09
 S(6)          2.351e-04
-   SO4-2           2.273e-04   1.969e-04    -3.643    -3.706    -0.062     14.79
+   SO4-2           2.270e-04   1.966e-04    -3.644    -3.706    -0.062     15.61
-   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
-   HSO4-           4.985e-07   4.808e-07    -6.302    -6.318    -0.016     40.28
+   HSO4-           4.979e-07   4.802e-07    -6.303    -6.319    -0.016     40.28
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
 ------------------------------Saturation indices-------------------------------
@ -553,7 +554,7 @@ S(6)          2.351e-04
  Gypsum           -2.92     -7.50   -4.58  CaSO4:2H2O
  H2(g)           -41.29    -44.39   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
-  H2S(g)         -136.29   -144.23   -7.94  H2S
+  H2S(g)         -136.30   -144.23   -7.94  H2S
  Halite           -9.39     -7.82    1.57  NaCl
  Hexahydrite      -6.67     -8.23   -1.57  MgSO4:6H2O
  Kieserite        -7.07     -8.23   -1.16  MgSO4:H2O
@ -579,100 +580,100 @@ Using pure phase assemblage 0.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.073e-03
+CO2(g)           -1.50    -2.97     -1.47    1.000e+01   9.996e+00  -4.032e-03
-Calcite           0.00    -8.48     -8.48    1.000e-01   9.968e-02  -3.160e-04
+Calcite           0.00    -8.48     -8.48    1.000e-01   9.974e-02  -2.569e-04
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-03
+Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.375e-03
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
-	C                 7.132e-03   7.132e-03
+	C                 7.051e-03   7.051e-03
-	Ca                1.874e-03   1.874e-03
+	Ca                1.824e-03   1.824e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.402e-03   1.402e-03
+	Mg                1.411e-03   1.411e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.048      Charge balance
+                                       pH  =   7.047      Charge balance
-                                       pe  =  13.574      Adjusted to redox equilibrium
+                                       pe  =  13.576      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
+      Specific Conductance (µS/cm,  25°C)  = 603
-                          Density (g/cm³)  =   0.99747
+                          Density (g/cm³)  =   0.99746
                               Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89401
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   9.649e-03
                       Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.070e-03
+                 Total alkalinity (eq/kg)  =   5.989e-03
-                       Total CO2 (mol/kg)  =   7.132e-03
+                       Total CO2 (mol/kg)  =   7.051e-03
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   2.096e-15
+                  Electrical balance (eq)  =   2.051e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   9
                                  Total H  = 1.110125e+02
-                                  Total O  = 5.552498e+01
+                                  Total O  = 5.552478e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             1.254e-07   1.130e-07    -6.902    -6.947    -0.045     -4.04
+   OH-             1.250e-07   1.126e-07    -6.903    -6.948    -0.045     -4.04
-   H+              9.790e-08   8.953e-08    -7.009    -7.048    -0.039      0.00
+   H+              9.823e-08   8.983e-08    -7.008    -7.047    -0.039      0.00
   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
 C(-4)         0.000e+00
   CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.132e-03
+C(4)          7.051e-03
-   HCO3-           5.895e-03   5.344e-03    -2.229    -2.272    -0.043     24.65
+   HCO3-           5.875e-03   5.326e-03    -2.231    -2.274    -0.043     24.65
   CO2             1.074e-03   1.076e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
+   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
   CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CO3-2           4.146e-06   2.799e-06    -5.382    -5.553    -0.171     -3.79
+   CO3-2           4.119e-06   2.780e-06    -5.385    -5.556    -0.171     -3.67
   MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
   (CO2)2          2.120e-08   2.125e-08    -7.674    -7.673     0.001     68.87
-Ca            1.874e-03
+Ca            1.824e-03
-   Ca+2            1.754e-03   1.183e-03    -2.756    -2.927    -0.171    -17.93
+   Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
-   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
   CaCO3           5.551e-06   5.563e-06    -5.256    -5.255     0.001    -14.60
-   CaOH+           2.427e-09   2.193e-09    -8.615    -8.659    -0.044     (0)  
+   CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -0.044     (0)  
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
 Cl            1.337e-04
   Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.686e-12   3.721e-12   -11.433   -11.429     0.004     (0)  
+   HCl             3.698e-12   3.733e-12   -11.432   -11.428     0.004     (0)  
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.402e-03
+Mg            1.411e-03
-   Mg+2            1.310e-03   8.890e-04    -2.883    -3.051    -0.168    -21.62
+   Mg+2            1.319e-03   8.951e-04    -2.880    -3.048    -0.168    -21.62
-   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
+   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
   MgCO3           2.369e-06   2.375e-06    -5.625    -5.624     0.001    -17.09
-   MgOH+           3.965e-08   3.605e-08    -7.402    -7.443    -0.041     (0)  
+   MgOH+           3.979e-08   3.617e-08    -7.400    -7.442    -0.041     (0)  
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
+   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
 Na            1.227e-04
-   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
+   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   NaOH            1.247e-21   1.250e-21   -20.904   -20.903     0.001     (0)  
+   NaOH            1.240e-21   1.243e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
   O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -142.245  -142.290    -0.045     20.67
+   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
+   H2S             0.000e+00   0.000e+00  -142.395  -142.394     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
+   (H2S)2          0.000e+00   0.000e+00  -286.067  -286.066     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
+   SO4-2           1.808e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
+   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
-   HSO4-           1.173e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
+   HSO4-           1.174e-09   1.060e-09    -8.930    -8.975    -0.044     40.34
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
 ------------------------------Saturation indices-------------------------------
@ -684,14 +685,14 @@ S(6)          2.351e-04
  CH4(g)         -140.75   -143.56   -2.80  CH4
  CO2(g)           -1.50     -2.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -5.23     -6.97   -1.74  MgSO4:7H2O
+  Epsomite         -5.23     -6.96   -1.74  MgSO4:7H2O
  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
  H2(g)           -41.29    -44.39   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  H2S(g)         -141.40   -149.34   -7.94  H2S
-  Halite           -9.44     -7.87    1.57  NaCl
+  Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.40     -6.97   -1.57  MgSO4:6H2O
+  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
-  Kieserite        -5.80     -6.97   -1.16  MgSO4:H2O
+  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
  O2(g)            -0.70     -3.59   -2.89  O2
  Sulfur         -106.03   -101.15    4.88  S
@ -942,19 +943,19 @@ Using pure phase assemblage 1.	Pure-phase assemblage after simulation 5.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Calcite          -0.00    -8.48     -8.48    0.000e+00           0   0.000e+00
+Calcite          -0.01    -8.49     -8.48    0.000e+00           0   0.000e+00
-Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.047e-07
+Dolomite          0.00   -17.08    -17.08    1.567e+00   1.567e+00   3.988e-07
 ------------------------------Surface composition------------------------------
 Diffuse Double Layer Surface-Complexation Model
 Surf          
-	  2.274e-03  Surface charge, eq
+	  2.452e-03  Surface charge, eq
-	  1.219e-02  sigma, C/m²
+	  1.314e-02  sigma, C/m²
-	  4.736e-02  psi, V
+	  5.022e-02  psi, V
-	 -1.843e+00  -F*psi/RT
+	 -1.955e+00  -F*psi/RT
-	  1.583e-01  exp(-F*psi/RT)
+	  1.416e-01  exp(-F*psi/RT)
 	  6.000e+02  specific area, m²/g
 	  1.800e+04  m² for   3.000e+01 g
@ -964,12 +965,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
-	SurfOH            4.969e-02       0.710   4.969e-02      -1.304
+	SurfOH            5.085e-02       0.726   5.086e-02      -1.294
-	SurfOH2+          1.374e-02       0.196   1.374e-02      -1.862
+	SurfOH2+          1.263e-02       0.180   1.263e-02      -1.899
-	SurfO-            4.117e-03       0.059   4.117e-03      -2.385
+	SurfO-            4.692e-03       0.067   4.693e-03      -2.329
-	SurfOHAsO4-3      2.448e-03       0.035   2.448e-03      -2.611
+	SurfOHAsO4-3      1.826e-03       0.026   1.826e-03      -2.738
-	SurfHAsO4-        4.191e-06       0.000   4.191e-06      -5.378
+	SurfHAsO4-        2.521e-06       0.000   2.521e-06      -5.598
-	SurfH2AsO4        3.750e-08       0.000   3.750e-08      -7.426
+	SurfH2AsO4        2.025e-08       0.000   2.025e-08      -7.694
 -----------------------------Exchange composition------------------------------
@ -978,124 +979,124 @@ X                1.000e+00 mol
 	                               Equiv-    Equivalent      Log 
 	Species             Moles      alents      Fraction     Gamma
-	CaX2              3.379e-01   6.758e-01   6.758e-01    -0.171
+	CaX2              3.368e-01   6.735e-01   6.735e-01    -0.171
-	MgX2              1.616e-01   3.232e-01   3.232e-01    -0.168
+	MgX2              1.628e-01   3.255e-01   3.255e-01    -0.168
-	NaX               9.585e-04   9.585e-04   9.585e-04    -0.043
+	NaX               9.536e-04   9.536e-04   9.536e-04    -0.043
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
-	As                3.503e-10   3.503e-10
+	As                1.837e-10   1.837e-10
-	C                 7.132e-03   7.131e-03
+	C                 7.050e-03   7.050e-03
-	Ca                1.862e-03   1.861e-03
+	Ca                1.803e-03   1.803e-03
 	Cl                1.337e-04   1.337e-04
-	Mg                1.414e-03   1.414e-03
+	Mg                1.431e-03   1.431e-03
 	Na                1.227e-04   1.227e-04
 	S                 2.351e-04   2.351e-04
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.048      Charge balance
+                                       pH  =   7.046      Charge balance
-                                       pe  =  13.574      Adjusted to redox equilibrium
+                                       pe  =  13.576      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
+      Specific Conductance (µS/cm,  25°C)  = 602
-                          Density (g/cm³)  =   0.99747
+                          Density (g/cm³)  =   0.99746
                               Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89401
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   9.647e-03
+                 Ionic strength (mol/kgw)  =   9.645e-03
                       Mass of water (kg)  =   9.999e-01
-                 Total alkalinity (eq/kg)  =   6.069e-03
+                 Total alkalinity (eq/kg)  =   5.987e-03
-                       Total CO2 (mol/kg)  =   7.132e-03
+                       Total CO2 (mol/kg)  =   7.050e-03
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.593e-09
+                  Electrical balance (eq)  =   7.167e-09
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  13
+                               Iterations  =  11
                                  Total H  = 1.110125e+02
-                                  Total O  = 5.552498e+01
+                                  Total O  = 5.552477e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             1.253e-07   1.129e-07    -6.902    -6.947    -0.045     -4.04
+   OH-             1.248e-07   1.125e-07    -6.904    -6.949    -0.045     -4.04
-   H+              9.797e-08   8.960e-08    -7.009    -7.048    -0.039      0.00
+   H+              9.833e-08   8.993e-08    -7.007    -7.046    -0.039      0.00
   H2O             5.551e+01   9.998e-01     1.744    -0.000     0.000     18.07
-As            3.503e-10
+As            1.837e-10
-   HAsO4-2         2.186e-10   1.456e-10    -9.660    -9.837    -0.177     (0)  
+   HAsO4-2         1.145e-10   7.625e-11    -9.941   -10.118    -0.177     (0)  
-   H2AsO4-         1.317e-10   1.190e-10    -9.880    -9.925    -0.044     (0)  
+   H2AsO4-         6.923e-11   6.254e-11   -10.160   -10.204    -0.044     (0)  
-   AsO4-3          1.282e-14   5.138e-15   -13.892   -14.289    -0.397     (0)  
+   AsO4-3          6.692e-15   2.681e-15   -14.174   -14.572    -0.397     (0)  
-   H3AsO4          1.848e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
+   H3AsO4          9.752e-16   9.773e-16   -15.011   -15.010     0.001     (0)  
 C(-4)         0.000e+00
   CH4             0.000e+00   0.000e+00  -143.556  -143.555     0.001     35.46
-C(4)          7.132e-03
+C(4)          7.050e-03
-   HCO3-           5.894e-03   5.343e-03    -2.230    -2.272    -0.043     24.65
+   HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
-   CO2             1.075e-03   1.076e-03    -2.969    -2.968     0.001     34.43
+   CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
-   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
-   CO3-2           4.143e-06   2.797e-06    -5.383    -5.553    -0.171     -3.79
+   CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
-   (CO2)2          2.122e-08   2.127e-08    -7.673    -7.672     0.001     68.87
+   (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
-Ca            1.862e-03
+Ca            1.803e-03
-   Ca+2            1.742e-03   1.175e-03    -2.759    -2.930    -0.171    -17.93
+   Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
-   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
-   CaOH+           2.410e-09   2.177e-09    -8.618    -8.662    -0.044     (0)  
+   CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -0.044     (0)  
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
 Cl            1.337e-04
   Cl-             1.337e-04   1.206e-04    -3.874    -3.919    -0.045     18.14
-   HCl             3.688e-12   3.723e-12   -11.433   -11.429     0.004     (0)  
+   HCl             3.702e-12   3.737e-12   -11.432   -11.427     0.004     (0)  
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -44.395   -44.394     0.001     28.61
-Mg            1.414e-03
+Mg            1.431e-03
-   Mg+2            1.321e-03   8.965e-04    -2.879    -3.047    -0.168    -21.62
+   Mg+2            1.337e-03   9.078e-04    -2.874    -3.042    -0.168    -21.62
-   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
-   MgOH+           3.996e-08   3.632e-08    -7.398    -7.440    -0.041     (0)  
+   MgOH+           4.031e-08   3.664e-08    -7.395    -7.436    -0.041     (0)  
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
+   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
 Na            1.227e-04
-   Na+             1.222e-04   1.106e-04    -3.913    -3.956    -0.043     -1.38
+   Na+             1.220e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   NaOH            1.246e-21   1.249e-21   -20.904   -20.903     0.001     (0)  
+   NaOH            1.239e-21   1.242e-21   -20.907   -20.906     0.001     (0)  
 O(0)          5.111e-04
   O2              2.556e-04   2.561e-04    -3.593    -3.592     0.001     30.40
 S(-2)         0.000e+00
   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
-   H2S             0.000e+00   0.000e+00  -142.396  -142.395     0.001     36.27
+   H2S             0.000e+00   0.000e+00  -142.394  -142.393     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.070  -286.069     0.001     30.09
+   (H2S)2          0.000e+00   0.000e+00  -286.066  -286.065     0.001     30.09
 S(6)          2.351e-04
-   SO4-2           1.812e-04   1.217e-04    -3.742    -3.915    -0.173     15.04
+   SO4-2           1.807e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
+   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
-   HSO4-           1.173e-09   1.060e-09    -8.931    -8.975    -0.044     40.34
+   HSO4-           1.175e-09   1.061e-09    -8.930    -8.974    -0.044     40.34
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+   CaHSO4+         1.663e-11   1.502e-11   -10.779   -10.823    -0.044     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
  Anhydrite        -2.57     -6.84   -4.28  CaSO4
-  Aragonite        -0.15     -8.48   -8.34  CaCO3
+  Aragonite        -0.15     -8.49   -8.34  CaCO3
-  Calcite          -0.00     -8.48   -8.48  CaCO3
+  Calcite          -0.01     -8.49   -8.48  CaCO3
  CH4(g)         -140.75   -143.55   -2.80  CH4
  CO2(g)           -1.50     -2.97   -1.47  CO2
  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
  Epsomite         -5.22     -6.96   -1.74  MgSO4:7H2O
-  Gypsum           -2.26     -6.84   -4.58  CaSO4:2H2O
+  Gypsum           -2.26     -6.85   -4.58  CaSO4:2H2O
  H2(g)           -41.29    -44.39   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  H2S(g)         -141.40   -149.34   -7.94  H2S
-  Halite           -9.44     -7.87    1.57  NaCl
+  Halite           -9.45     -7.88    1.57  NaCl
-  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
+  Hexahydrite      -5.39     -6.96   -1.57  MgSO4:6H2O
  Kieserite        -5.80     -6.96   -1.16  MgSO4:H2O
  Mirabilite      -10.59    -11.83   -1.24  Na2SO4:10H2O
  O2(g)            -0.70     -3.59   -2.89  O2
--- a/phreeqc3-examples/ex14.sel
+++ b/phreeqc3-examples/ex14.sel
@ -1,202 +1,202 @@
        step	        m_Ca	        m_Mg	        m_Na	     umol_As	          pH	mmol_sorbedAs	
-           1	  4.6308e-01	  1.6339e-01	  5.4020e+00	  2.5000e-02	  5.8786e+00	  0.0000e+00	
+           1	  4.6224e-01	  1.6417e-01	  5.4020e+00	  2.5000e-02	  5.7200e+00	  0.0000e+00	
-           1	  3.4327e-04	  2.4766e-04	  9.3588e-02	  1.4981e-03	  7.2249e+00	  2.4922e+00	
+           1	  3.4012e-04	  2.8376e-04	  9.8893e-02	  6.9061e-04	  7.1604e+00	  1.8502e+00	
-           2	  2.8134e-05	  1.9155e-05	  2.3251e-02	  1.7865e-01	  8.6678e+00	  2.4920e+00	
+           2	  2.8798e-05	  2.0914e-05	  2.4017e-02	  7.7563e-02	  8.6169e+00	  1.8501e+00	
-           3	  1.4944e-05	  9.4043e-06	  1.4415e-02	  1.1859e+00	  9.1722e+00	  2.4908e+00	
+           3	  1.4730e-05	  9.6045e-06	  1.4376e-02	  6.0687e-01	  9.1600e+00	  1.8495e+00	
-           4	  1.3035e-05	  7.9897e-06	  1.2375e-02	  2.0059e+00	  9.3149e+00	  2.4888e+00	
+           4	  1.2797e-05	  8.0657e-06	  1.2262e-02	  1.0664e+00	  9.3111e+00	  1.8485e+00	
-           5	  1.2625e-05	  7.6873e-06	  1.1591e-02	  2.3392e+00	  9.3565e+00	  2.4865e+00	
+           5	  1.2388e-05	  7.7402e-06	  1.1473e-02	  1.2555e+00	  9.3547e+00	  1.8472e+00	
-           6	  1.2652e-05	  7.7097e-06	  1.1203e-02	  2.3871e+00	  9.3613e+00	  2.4841e+00	
+           6	  1.2412e-05	  7.7568e-06	  1.1090e-02	  1.2842e+00	  9.3600e+00	  1.8459e+00	
-           7	  1.2855e-05	  7.8626e-06	  1.0972e-02	  2.3063e+00	  9.3510e+00	  2.4818e+00	
+           7	  1.2606e-05	  7.9080e-06	  1.0866e-02	  1.2413e+00	  9.3499e+00	  1.8447e+00	
-           8	  1.3141e-05	  8.0776e-06	  1.0812e-02	  2.1765e+00	  9.3343e+00	  2.4796e+00	
+           8	  1.2879e-05	  8.1219e-06	  1.0710e-02	  1.1714e+00	  9.3334e+00	  1.8435e+00	
-           9	  1.3473e-05	  8.3263e-06	  1.0686e-02	  2.0333e+00	  9.3149e+00	  2.4776e+00	
+           9	  1.3195e-05	  8.3693e-06	  1.0588e-02	  1.0944e+00	  9.3143e+00	  1.8424e+00	
-          10	  1.3833e-05	  8.5963e-06	  1.0578e-02	  1.8915e+00	  9.2945e+00	  2.4757e+00	
+          10	  1.3537e-05	  8.6376e-06	  1.0483e-02	  1.0181e+00	  9.2942e+00	  1.8414e+00	
-          11	  1.4214e-05	  8.8822e-06	  1.0481e-02	  1.7565e+00	  9.2738e+00	  2.4739e+00	
+          11	  1.3899e-05	  8.9215e-06	  1.0388e-02	  9.4559e-01	  9.2738e+00	  1.8405e+00	
-          12	  1.4614e-05	  9.1817e-06	  1.0391e-02	  1.6301e+00	  9.2531e+00	  2.4723e+00	
+          12	  1.4278e-05	  9.2189e-06	  1.0300e-02	  8.7770e-01	  9.2533e+00	  1.8396e+00	
-          13	  1.5031e-05	  9.4944e-06	  1.0306e-02	  1.5127e+00	  9.2325e+00	  2.4708e+00	
+          13	  1.4674e-05	  9.5292e-06	  1.0218e-02	  8.1456e-01	  9.2330e+00	  1.8388e+00	
-          14	  1.5466e-05	  9.8202e-06	  1.0226e-02	  1.4036e+00	  9.2119e+00	  2.4694e+00	
+          14	  1.5086e-05	  9.8526e-06	  1.0139e-02	  7.5594e-01	  9.2127e+00	  1.8380e+00	
-          15	  1.5919e-05	  1.0160e-05	  1.0151e-02	  1.3025e+00	  9.1915e+00	  2.4681e+00	
+          15	  1.5516e-05	  1.0190e-05	  1.0065e-02	  7.0154e-01	  9.1925e+00	  1.8373e+00	
-          16	  1.6391e-05	  1.0514e-05	  1.0078e-02	  1.2086e+00	  9.1712e+00	  2.4669e+00	
+          16	  1.5964e-05	  1.0541e-05	  9.9941e-03	  6.5104e-01	  9.1725e+00	  1.8367e+00	
-          17	  1.6884e-05	  1.0884e-05	  1.0009e-02	  1.1215e+00	  9.1510e+00	  2.4658e+00	
+          17	  1.6431e-05	  1.0908e-05	  9.9263e-03	  6.0413e-01	  9.1525e+00	  1.8361e+00	
-          18	  1.7399e-05	  1.1270e-05	  9.9436e-03	  1.0406e+00	  9.1309e+00	  2.4647e+00	
+          18	  1.6919e-05	  1.1291e-05	  9.8615e-03	  5.6054e-01	  9.1325e+00	  1.8355e+00	
-          19	  1.7937e-05	  1.1673e-05	  9.8806e-03	  9.6530e-01	  9.1108e+00	  2.4638e+00	
+          19	  1.7429e-05	  1.1691e-05	  9.7994e-03	  5.2000e-01	  9.1127e+00	  1.8350e+00	
-          20	  1.8500e-05	  1.2095e-05	  9.8202e-03	  8.9530e-01	  9.0907e+00	  2.4629e+00	
+          20	  1.7963e-05	  1.2109e-05	  9.7399e-03	  4.8229e-01	  9.0928e+00	  1.8345e+00	
-          21	  1.9088e-05	  1.2536e-05	  9.7623e-03	  8.3017e-01	  9.0707e+00	  2.4620e+00	
+          21	  1.8521e-05	  1.2547e-05	  9.6827e-03	  4.4720e-01	  9.0729e+00	  1.8340e+00	
-          22	  1.9705e-05	  1.2999e-05	  9.7066e-03	  7.6955e-01	  9.0507e+00	  2.4613e+00	
+          22	  1.9106e-05	  1.3006e-05	  9.6278e-03	  4.1452e-01	  9.0531e+00	  1.8336e+00	
-          23	  2.0352e-05	  1.3483e-05	  9.6531e-03	  7.1311e-01	  9.0306e+00	  2.4605e+00	
+          23	  1.9719e-05	  1.3487e-05	  9.5749e-03	  3.8410e-01	  9.0332e+00	  1.8332e+00	
-          24	  2.1030e-05	  1.3992e-05	  9.6016e-03	  6.6055e-01	  9.0106e+00	  2.4599e+00	
+          24	  2.0362e-05	  1.3991e-05	  9.5240e-03	  3.5576e-01	  9.0133e+00	  1.8329e+00	
-          25	  2.1742e-05	  1.4526e-05	  9.5519e-03	  6.1160e-01	  8.9904e+00	  2.4593e+00	
+          25	  2.1037e-05	  1.4521e-05	  9.4749e-03	  3.2937e-01	  8.9934e+00	  1.8326e+00	
-          26	  2.2490e-05	  1.5086e-05	  9.5040e-03	  5.6601e-01	  8.9703e+00	  2.4587e+00	
+          26	  2.1746e-05	  1.5077e-05	  9.4275e-03	  3.0479e-01	  8.9733e+00	  1.8323e+00	
-          27	  2.3276e-05	  1.5676e-05	  9.4577e-03	  5.2355e-01	  8.9501e+00	  2.4582e+00	
+          27	  2.2492e-05	  1.5662e-05	  9.3817e-03	  2.8190e-01	  8.9533e+00	  1.8320e+00	
-          28	  2.4103e-05	  1.6296e-05	  9.4129e-03	  4.8400e-01	  8.9297e+00	  2.4577e+00	
+          28	  2.3276e-05	  1.6277e-05	  9.3374e-03	  2.6057e-01	  8.9331e+00	  1.8317e+00	
-          29	  2.4975e-05	  1.6950e-05	  9.3695e-03	  4.4718e-01	  8.9094e+00	  2.4573e+00	
+          29	  2.4102e-05	  1.6925e-05	  9.2944e-03	  2.4072e-01	  8.9128e+00	  1.8315e+00	
-          30	  2.5893e-05	  1.7638e-05	  9.3274e-03	  4.1289e-01	  8.8889e+00	  2.4568e+00	
+          30	  2.4972e-05	  1.7607e-05	  9.2528e-03	  2.2224e-01	  8.8925e+00	  1.8313e+00	
-          31	  2.6861e-05	  1.8364e-05	  9.2866e-03	  3.8098e-01	  8.8683e+00	  2.4565e+00	
+          31	  2.5890e-05	  1.8327e-05	  9.2123e-03	  2.0503e-01	  8.8720e+00	  1.8310e+00	
-          32	  2.7883e-05	  1.9130e-05	  9.2469e-03	  3.5129e-01	  8.8475e+00	  2.4561e+00	
+          32	  2.6858e-05	  1.9087e-05	  9.1730e-03	  1.8903e-01	  8.8514e+00	  1.8309e+00	
-          33	  2.8962e-05	  1.9940e-05	  9.2083e-03	  3.2367e-01	  8.8267e+00	  2.4558e+00	
+          33	  2.7881e-05	  1.9889e-05	  9.1347e-03	  1.7414e-01	  8.8307e+00	  1.8307e+00	
-          34	  3.0104e-05	  2.0795e-05	  9.1706e-03	  2.9799e-01	  8.8057e+00	  2.4555e+00	
+          34	  2.8963e-05	  2.0738e-05	  9.0973e-03	  1.6030e-01	  8.8098e+00	  1.8305e+00	
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-         168	  1.8581e-03	  1.4166e-03	  1.2336e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         168	  1.7976e-03	  1.4361e-03	  1.2334e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
-         169	  1.8582e-03	  1.4165e-03	  1.2328e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         169	  1.7978e-03	  1.4359e-03	  1.2326e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
-         170	  1.8583e-03	  1.4164e-03	  1.2322e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         170	  1.7980e-03	  1.4358e-03	  1.2320e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
-         171	  1.8585e-03	  1.4163e-03	  1.2316e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         171	  1.7982e-03	  1.4356e-03	  1.2314e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
-         172	  1.8586e-03	  1.4162e-03	  1.2310e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         172	  1.7984e-03	  1.4354e-03	  1.2309e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
-         173	  1.8587e-03	  1.4161e-03	  1.2306e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         173	  1.7986e-03	  1.4353e-03	  1.2304e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         174	  1.8588e-03	  1.4160e-03	  1.2301e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         174	  1.7988e-03	  1.4351e-03	  1.2300e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         175	  1.8590e-03	  1.4159e-03	  1.2298e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         175	  1.7990e-03	  1.4349e-03	  1.2297e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         176	  1.8591e-03	  1.4158e-03	  1.2294e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         176	  1.7992e-03	  1.4348e-03	  1.2294e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         177	  1.8592e-03	  1.4157e-03	  1.2291e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         177	  1.7993e-03	  1.4346e-03	  1.2291e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         178	  1.8593e-03	  1.4156e-03	  1.2289e-04	  3.5023e-04	  7.0477e+00	  2.4524e+00	
+         178	  1.7995e-03	  1.4344e-03	  1.2288e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         179	  1.8594e-03	  1.4155e-03	  1.2286e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         179	  1.7997e-03	  1.4343e-03	  1.2286e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
-         180	  1.8595e-03	  1.4154e-03	  1.2284e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         180	  1.7999e-03	  1.4341e-03	  1.2284e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
-         181	  1.8596e-03	  1.4153e-03	  1.2283e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         181	  1.8001e-03	  1.4339e-03	  1.2282e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
-         182	  1.8597e-03	  1.4152e-03	  1.2281e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         182	  1.8002e-03	  1.4338e-03	  1.2281e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
-         183	  1.8598e-03	  1.4151e-03	  1.2279e-04	  3.5024e-04	  7.0477e+00	  2.4524e+00	
+         183	  1.8004e-03	  1.4336e-03	  1.2279e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
-         184	  1.8599e-03	  1.4150e-03	  1.2278e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         184	  1.8006e-03	  1.4335e-03	  1.2278e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
-         185	  1.8601e-03	  1.4150e-03	  1.2277e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         185	  1.8008e-03	  1.4333e-03	  1.2277e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         186	  1.8602e-03	  1.4149e-03	  1.2276e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         186	  1.8009e-03	  1.4331e-03	  1.2276e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         187	  1.8603e-03	  1.4148e-03	  1.2275e-04	  3.5025e-04	  7.0477e+00	  2.4524e+00	
+         187	  1.8011e-03	  1.4330e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         188	  1.8604e-03	  1.4147e-03	  1.2274e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         188	  1.8013e-03	  1.4328e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         189	  1.8605e-03	  1.4146e-03	  1.2274e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         189	  1.8014e-03	  1.4327e-03	  1.2274e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         190	  1.8606e-03	  1.4145e-03	  1.2273e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         190	  1.8016e-03	  1.4325e-03	  1.2273e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
-         191	  1.8607e-03	  1.4144e-03	  1.2273e-04	  3.5026e-04	  7.0477e+00	  2.4524e+00	
+         191	  1.8018e-03	  1.4324e-03	  1.2273e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
-         192	  1.8608e-03	  1.4143e-03	  1.2272e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         192	  1.8019e-03	  1.4322e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
-         193	  1.8608e-03	  1.4142e-03	  1.2272e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         193	  1.8021e-03	  1.4321e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
-         194	  1.8609e-03	  1.4141e-03	  1.2271e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         194	  1.8022e-03	  1.4319e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
-         195	  1.8610e-03	  1.4140e-03	  1.2271e-04	  3.5027e-04	  7.0477e+00	  2.4524e+00	
+         195	  1.8024e-03	  1.4318e-03	  1.2271e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
-         196	  1.8611e-03	  1.4140e-03	  1.2271e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         196	  1.8025e-03	  1.4316e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
-         197	  1.8612e-03	  1.4139e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         197	  1.8027e-03	  1.4315e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
-         198	  1.8613e-03	  1.4138e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         198	  1.8028e-03	  1.4313e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
-         199	  1.8614e-03	  1.4137e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         199	  1.8030e-03	  1.4312e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
-         200	  1.8615e-03	  1.4136e-03	  1.2270e-04	  3.5028e-04	  7.0477e+00	  2.4524e+00	
+         200	  1.8032e-03	  1.4310e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
--- a/phreeqc3-examples/ex16.out
+++ b/phreeqc3-examples/ex16.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -78,19 +79,19 @@ Initial solution 1.
                                       pH  =   6.200    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 37
+      Specific Conductance (µS/cm,  25°C)  = 38
                          Density (g/cm³)  =   0.99708
                               Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89033
+                        Viscosity (mPa s)  =   0.89038
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   4.852e-04
+                 Ionic strength (mol/kgw)  =   4.855e-04
                       Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   7.825e-04
+                    Total carbon (mol/kg)  =   7.828e-04
-                       Total CO2 (mol/kg)  =   7.825e-04
+                       Total CO2 (mol/kg)  =   7.828e-04
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   1.400e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.90
-                               Iterations  =   7
+                               Iterations  =   8
                                  Total H  = 1.110139e+02
                                  Total O  = 5.550924e+01
@ -102,54 +103,56 @@ Initial solution 1.
   H+              6.465e-07   6.310e-07    -6.189    -6.200    -0.011      0.00
   OH-             1.645e-08   1.604e-08    -7.784    -7.795    -0.011     -4.12
   H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(4)          7.825e-04
+C(4)          7.828e-04
-   CO2             4.540e-04   4.540e-04    -3.343    -3.343     0.000     34.43
+   CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
-   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.54
+   HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
-   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -4.11
+   CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
-   (CO2)2          3.783e-09   3.783e-09    -8.422    -8.422     0.000     68.87
+   KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
+   (CO2)2          3.787e-09   3.788e-09    -8.422    -8.422     0.000     68.87
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
   MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
 Ca            7.800e-05
-   Ca+2            7.760e-05   7.023e-05    -4.110    -4.153    -0.043    -18.17
+   Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
+   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
-   CaOH+           1.894e-11   1.847e-11   -10.723   -10.733    -0.011     (0)  
+   CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -0.011     (0)  
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
 Cl            1.400e-05
   Cl-             1.400e-05   1.365e-05    -4.854    -4.865    -0.011     18.07
   HCl             2.966e-12   2.967e-12   -11.528   -11.528     0.000     (0)  
 H(0)          5.636e-24
   H2              2.818e-24   2.818e-24   -23.550   -23.550     0.000     28.61
 K             2.800e-05
-   K+              2.800e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
+   K+              2.799e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
+   KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
 Mg            2.900e-05
   Mg+2            2.884e-05   2.611e-05    -4.540    -4.583    -0.043    -21.86
-   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+   MgCO3           5.930e-10   5.931e-10    -9.227    -9.227     0.000    -17.09
   MgOH+           1.540e-10   1.503e-10    -9.812    -9.823    -0.011     (0)  
-   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
+   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
 Na            1.340e-04
-   Na+             1.340e-04   1.307e-04    -3.873    -3.884    -0.011     -1.49
+   Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
-   NaOH            2.096e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
+   NaOH            2.095e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
 O(0)          0.000e+00
   O2              0.000e+00   0.000e+00   -45.280   -45.280     0.000     30.40
 S(6)          1.000e-05
-   SO4-2           9.823e-06   8.889e-06    -5.008    -5.051    -0.043     14.75
+   SO4-2           9.805e-06   8.872e-06    -5.009    -5.052    -0.043     15.25
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
+   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
-   HSO4-           5.592e-10   5.453e-10    -9.252    -9.263    -0.011     40.27
+   HSO4-           5.581e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
-   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
+   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   CaHSO4+         4.725e-13   4.608e-13   -12.326   -12.337    -0.011     (0)  
 Si            2.730e-04
   H4SiO4          2.729e-04   2.730e-04    -3.564    -3.564     0.000     52.08
   H3SiO4-         6.542e-08   6.379e-08    -7.184    -7.195    -0.011     27.96
@ -167,13 +170,13 @@ Si            2.730e-04
  Chrysotile      -15.88     16.32   32.20  Mg3Si2O5(OH)4
  CO2(g)           -1.87     -3.34   -1.47  CO2
  Dolomite         -6.90    -23.98  -17.08  CaMg(CO3)2
-  Epsomite         -7.90     -9.63   -1.74  MgSO4:7H2O
+  Epsomite         -7.90     -9.64   -1.74  MgSO4:7H2O
  Gypsum           -4.62     -9.20   -4.58  CaSO4:2H2O
  H2(g)           -20.45    -23.55   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  Halite          -10.32     -8.75    1.57  NaCl
-  Hexahydrite      -8.07     -9.63   -1.57  MgSO4:6H2O
+  Hexahydrite      -8.07     -9.64   -1.57  MgSO4:6H2O
-  Kieserite        -8.47     -9.63   -1.16  MgSO4:H2O
+  Kieserite        -8.47     -9.64   -1.16  MgSO4:H2O
  Mirabilite      -11.58    -12.82   -1.24  Na2SO4:10H2O
  O2(g)           -42.39    -45.28   -2.89  O2
  Quartz            0.42     -3.56   -3.98  SiO2
@ -206,19 +209,19 @@ Initial solution 2.
                                       pH  =   6.800    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 95
+      Specific Conductance (µS/cm,  25°C)  = 97
                          Density (g/cm³)  =   0.99712
                               Volume (L)  =   1.00301
-                        Viscosity (mPa s)  =   0.89066
+                        Viscosity (mPa s)  =   0.89080
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.313e-03
+                 Ionic strength (mol/kgw)  =   1.317e-03
                       Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   1.199e-03
+                    Total carbon (mol/kg)  =   1.200e-03
-                       Total CO2 (mol/kg)  =   1.199e-03
+                       Total CO2 (mol/kg)  =   1.200e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.400e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.73
-                               Iterations  =   6 (13 overall)
+                               Iterations  =   6 (14 overall)
                                  Total H  = 1.110150e+02
                                  Total O  = 5.551125e+01
@ -228,80 +231,82 @@ Initial solution 2.
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
   H+              1.647e-07   1.585e-07    -6.783    -6.800    -0.017      0.00
-   OH-             6.652e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
+   OH-             6.653e-08   6.386e-08    -7.177    -7.195    -0.018     -4.10
   H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
-C(4)          1.199e-03
+C(4)          1.200e-03
-   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.56
+   HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
-   CO2             3.049e-04   3.050e-04    -3.516    -3.516     0.000     34.43
+   CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
-   CO3-2           2.972e-07   2.532e-07    -6.527    -6.596    -0.069     -4.05
+   CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
+   KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
-   (CO2)2          1.707e-09   1.707e-09    -8.768    -8.768     0.000     68.87
+   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
   (CO2)2          1.713e-09   1.713e-09    -8.766    -8.766     0.000     68.87
 Ca            2.600e-04
-   Ca+2            2.567e-04   2.187e-04    -3.591    -3.660    -0.070    -18.13
+   Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
-   CaOH+           2.385e-10   2.290e-10    -9.623    -9.640    -0.018     (0)  
+   CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -0.018     (0)  
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
 Cl            3.000e-05
   Cl-             3.000e-05   2.880e-05    -4.523    -4.541    -0.018     18.08
   HCl             1.571e-12   1.573e-12   -11.804   -11.803     0.001     (0)  
 H(0)          3.555e-25
   H2              1.778e-25   1.778e-25   -24.750   -24.750     0.000     28.61
 K             4.000e-05
-   K+              4.000e-05   3.840e-05    -4.398    -4.416    -0.018      9.01
+   K+              3.998e-05   3.838e-05    -4.398    -4.416    -0.018      9.01
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
+   KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
 Mg            7.101e-05
-   Mg+2            7.005e-05   5.974e-05    -4.155    -4.224    -0.069    -21.81
+   Mg+2            7.005e-05   5.973e-05    -4.155    -4.224    -0.069    -21.81
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
+   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
-   MgOH+           1.424e-09   1.369e-09    -8.847    -8.864    -0.017     (0)  
+   MgOH+           1.424e-09   1.368e-09    -8.847    -8.864    -0.017     (0)  
-   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
+   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
 Na            2.590e-04
-   Na+             2.589e-04   2.486e-04    -3.587    -3.604    -0.018     -1.47
+   Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
-   NaOH            1.587e-21   1.588e-21   -20.799   -20.799     0.000     (0)  
+   NaOH            1.587e-21   1.587e-21   -20.800   -20.799     0.000     (0)  
 O(0)          0.000e+00
   O2              0.000e+00   0.000e+00   -42.880   -42.880     0.000     30.40
 S(6)          2.500e-05
-   SO4-2           2.387e-05   2.032e-05    -4.622    -4.692    -0.070     14.81
+   SO4-2           2.380e-05   2.026e-05    -4.624    -4.693    -0.070     15.76
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
+   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
-   HSO4-           3.262e-10   3.132e-10    -9.487    -9.504    -0.018     40.28
+   HSO4-           3.251e-10   3.121e-10    -9.488    -9.506    -0.018     40.28
-   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
+   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   CaHSO4+         8.602e-13   8.260e-13   -12.065   -12.083    -0.018     (0)  
 Si            4.100e-04
   H4SiO4          4.096e-04   4.098e-04    -3.388    -3.387     0.000     52.08
   H3SiO4-         3.970e-07   3.812e-07    -6.401    -6.419    -0.018     27.98
-   H2SiO4-2        1.920e-13   1.636e-13   -12.717   -12.786    -0.069     (0)  
+   H2SiO4-2        1.920e-13   1.636e-13   -12.717   -12.786    -0.070     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
  Anhydrite        -4.07     -8.35   -4.28  CaSO4
-  Aragonite        -1.92    -10.26   -8.34  CaCO3
+  Aragonite        -1.92    -10.25   -8.34  CaCO3
-  Arcanite        -11.64    -13.52   -1.88  K2SO4
+  Arcanite        -11.65    -13.53   -1.88  K2SO4
-  Calcite          -1.78    -10.26   -8.48  CaCO3
+  Calcite          -1.77    -10.25   -8.48  CaCO3
  Chalcedony        0.16     -3.39   -3.55  SiO2
  Chrysotile      -10.85     21.35   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -2.05     -3.52   -1.47  CO2
+  CO2(g)           -2.05     -3.51   -1.47  CO2
-  Dolomite         -3.99    -21.08  -17.08  CaMg(CO3)2
+  Dolomite         -3.99    -21.07  -17.08  CaMg(CO3)2
  Epsomite         -7.18     -8.92   -1.74  MgSO4:7H2O
  Gypsum           -3.77     -8.35   -4.58  CaSO4:2H2O
  H2(g)           -21.65    -24.75   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
-  Halite           -9.71     -8.14    1.57  NaCl
+  Halite           -9.72     -8.15    1.57  NaCl
  Hexahydrite      -7.35     -8.92   -1.57  MgSO4:6H2O
-  Kieserite        -7.75     -8.92   -1.16  MgSO4:H2O
+  Kieserite        -7.76     -8.92   -1.16  MgSO4:H2O
  Mirabilite      -10.66    -11.90   -1.24  Na2SO4:10H2O
  O2(g)           -39.99    -42.88   -2.89  O2
  Quartz            0.59     -3.39   -3.98  SiO2
@ -328,7 +333,7 @@ Solution 1:
             Al      0.000e+00  +   0.000e+00  =   0.000e+00
     Alkalinity      3.280e-04  +   8.200e-06  =   3.362e-04
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+           C(4)      7.828e-04  +   0.000e+00  =   7.828e-04
             Ca      7.800e-05  +  -2.550e-06  =   7.545e-05
             Cl      1.400e-05  +   0.000e+00  =   1.400e-05
           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@ -347,7 +352,7 @@ Solution 2:
             Al      0.000e+00  +   0.000e+00  =   0.000e+00
     Alkalinity      8.951e-04  +  -1.480e-05  =   8.803e-04
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+           C(4)      1.200e-03  +   0.000e+00  =   1.200e-03
             Ca      2.600e-04  +   0.000e+00  =   2.600e-04
             Cl      3.000e-05  +   0.000e+00  =   3.000e-05
           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@ -364,12 +369,12 @@ Solution fractions:                   Minimum        Maximum
   Solution   2      1.000e+00      1.000e+00      1.000e+00
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
      Kaolinite     -3.392e-05     -5.587e-05     -1.224e-05   Al2Si2O5(OH)4              (      ,      )
 Ca-Montmorillon     -8.090e-05     -1.100e-04     -5.154e-05   Ca0.165Al2.33Si3.67O10(OH  (      ,      )
-         CO2(g)      3.006e-04      2.363e-04      3.656e-04   CO2                        ( -1.87, -2.05)
+         CO2(g)      3.009e-04      2.365e-04      3.659e-04   CO2                        ( -1.87, -2.05)
-        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.78)
+        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.77)
        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
@ -390,7 +395,7 @@ Solution 1:
             Al      0.000e+00  +   0.000e+00  =   0.000e+00
     Alkalinity      3.280e-04  +   8.200e-06  =   3.362e-04
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      7.825e-04  +   0.000e+00  =   7.825e-04
+           C(4)      7.828e-04  +   0.000e+00  =   7.828e-04
             Ca      7.800e-05  +  -2.550e-06  =   7.545e-05
             Cl      1.400e-05  +   0.000e+00  =   1.400e-05
           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@ -409,7 +414,7 @@ Solution 2:
             Al      0.000e+00  +   0.000e+00  =   0.000e+00
     Alkalinity      8.951e-04  +  -1.480e-05  =   8.803e-04
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      1.199e-03  +   0.000e+00  =   1.199e-03
+           C(4)      1.200e-03  +   0.000e+00  =   1.200e-03
             Ca      2.600e-04  +   0.000e+00  =   2.600e-04
             Cl      3.000e-05  +   0.000e+00  =   3.000e-05
           H(0)      0.000e+00  +   0.000e+00  =   0.000e+00
@ -426,11 +431,11 @@ Solution fractions:                   Minimum        Maximum
   Solution   2      1.000e+00      1.000e+00      1.000e+00
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 298 K,   1 atm)
-         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.71)
+         Halite      1.600e-05      1.490e-05      1.710e-05   NaCl                       (-10.32, -9.72)
         Gypsum      1.500e-05      1.413e-05      1.588e-05   CaSO4:2H2O                 ( -4.62, -3.77)
      Kaolinite     -1.282e-04     -1.403e-04     -1.159e-04   Al2Si2O5(OH)4              (      ,      )
-         CO2(g)      3.140e-04      2.490e-04      3.795e-04   CO2                        ( -1.87, -2.05)
+         CO2(g)      3.143e-04      2.493e-04      3.798e-04   CO2                        ( -1.87, -2.05)
-        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.78)
+        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.77)
     Chalcedony     -1.084e-04     -1.473e-04     -6.906e-05   SiO2                       ( -0.01,  0.16)
        Biotite      1.370e-05      1.317e-05      1.370e-05   KMg3AlSi3O10(OH)2          (      ,      )
    Plagioclase      1.758e-04      1.582e-04      1.935e-04   Na0.62Ca0.38Al1.38Si2.62O  (      ,      )
--- a/phreeqc3-examples/ex17.out
+++ b/phreeqc3-examples/ex17.out
@ -14,6 +14,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@ -90,10 +91,10 @@ Initial solution 1.	Black Sea water
                                       pH  =   8.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
+      Specific Conductance (µS/cm,  25°C)  = 29777
-                          Density (g/cm³)  =   1.01090
+                          Density (g/cm³)  =   1.01091
-                               Volume (L)  =   1.00790
+                               Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92638
+                        Viscosity (mPa s)  =   0.92658
                        Activity of water  =   0.990
                 Ionic strength (mol/kgw)  =   3.751e-01
                       Mass of water (kg)  =   1.000e+00
@ -138,8 +139,8 @@ Mg            2.807e-02
 Na            2.544e-01
   Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 ------------------------------Saturation indices-------------------------------
@ -212,14 +213,14 @@ Initial solution 2.	Composition during halite precipitation
                                       pH  =   5.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189938
+      Specific Conductance (µS/cm,  25°C)  = 150248
-                          Density (g/cm³)  =   1.27454
+                          Density (g/cm³)  =   1.27237
-                               Volume (L)  =   1.12971
+                               Volume (L)  =   1.13163
-                        Viscosity (mPa s)  =   3.68619
+                        Viscosity (mPa s)  =   3.75438
                        Activity of water  =   0.678
                 Ionic strength (mol/kgw)  =   1.111e+01
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   7.522e-06
+                 Total alkalinity (eq/kg)  =   7.463e-06
                       Total CO2 (mol/kg)  =   6.950e-06
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   4.629e-02
@ -258,8 +259,8 @@ Mg            2.354e+00
 Na            2.720e+00
   Na+             2.720e+00   8.832e+00     0.435     0.946     0.511      2.22
 S(6)          8.986e-01
-   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     28.39
+   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     30.53
-   HSO4-           2.838e-06   2.282e-06    -5.547    -5.642    -0.095     42.44
+   HSO4-           2.897e-06   2.329e-06    -5.538    -5.633    -0.095     42.44
 ------------------------------Saturation indices-------------------------------
@ -324,7 +325,7 @@ Solution 2: Composition during halite precipitation
                         Input          Delta    Input+Delta
             pH      5.000e+00  +   0.000e+00  =   5.000e+00
-     Alkalinity      7.522e-06  +  -1.880e-07  =   7.334e-06
+     Alkalinity      7.463e-06  +  -1.866e-07  =   7.277e-06
             Br      3.785e-02  +   9.440e-04  =   3.880e-02
           C(4)      6.950e-06  +   1.737e-07  =   7.123e-06
             Ca      0.000e+00  +   0.000e+00  =   0.000e+00
--- a/phreeqc3-examples/ex17b.out
+++ b/phreeqc3-examples/ex17b.out
@ -14,6 +14,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@ -92,10 +93,10 @@ Initial solution 1.	Black Sea water
                                       pH  =   8.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
+      Specific Conductance (µS/cm,  25°C)  = 29777
-                          Density (g/cm³)  =   1.01090
+                          Density (g/cm³)  =   1.01091
-                               Volume (L)  =   1.00790
+                               Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92638
+                        Viscosity (mPa s)  =   0.92658
                        Activity of water  =   0.990
                 Ionic strength (mol/kgw)  =   3.751e-01
                       Mass of water (kg)  =   1.000e+00
@ -140,8 +141,8 @@ Mg            2.807e-02
 Na            2.544e-01
   Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 ------------------------------Saturation indices-------------------------------
@ -255,10 +256,10 @@ Polyhalite       -9.73   -23.47    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   8.000      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 30482
+      Specific Conductance (µS/cm,  25°C)  = 29777
-                          Density (g/cm³)  =   1.01090
+                          Density (g/cm³)  =   1.01091
-                               Volume (L)  =   1.00790
+                               Volume (L)  =   1.00789
-                        Viscosity (mPa s)  =   0.92638
+                        Viscosity (mPa s)  =   0.92658
                        Activity of water  =   0.990
                 Ionic strength (mol/kgw)  =   3.751e-01
                       Mass of water (kg)  =   1.000e+00
@ -303,8 +304,8 @@ Mg            2.807e-02
 Na            2.544e-01
   Na+             2.544e-01   1.837e-01    -0.595    -0.736    -0.141     -0.74
 S(6)          1.527e-02
-   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     18.12
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 ------------------------------Saturation indices-------------------------------
@ -414,10 +415,10 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.848      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 73783
+      Specific Conductance (µS/cm,  25°C)  = 73063
-                          Density (g/cm³)  =   1.03526
+                          Density (g/cm³)  =   1.03527
                               Volume (L)  =   0.35767
-                        Viscosity (mPa s)  =   0.99317
+                        Viscosity (mPa s)  =   0.99372
                        Activity of water  =   0.972
                 Ionic strength (mol/kgw)  =   1.065e+00
                       Mass of water (kg)  =   3.514e-01
@ -445,7 +446,7 @@ Polyhalite       -7.26   -21.00    -13.74    0.000e+00           0   0.000e+00
 Br            1.252e-03
   Br-             1.252e-03   7.919e-04    -2.902    -3.101    -0.199     25.39
 C(4)          6.589e-04
-   HCO3-           6.116e-04   3.357e-04    -3.214    -3.474    -0.260     27.27
+   HCO3-           6.116e-04   3.357e-04    -3.214    -3.474    -0.260     27.28
   CO3-2           1.917e-05   1.083e-06    -4.717    -5.965    -1.248      0.59
   MgCO3           1.884e-05   1.884e-05    -4.725    -4.725     0.000    -17.09
   CO2             9.195e-06   1.076e-05    -5.036    -4.968     0.068     34.43
@ -462,8 +463,8 @@ Mg            7.987e-02
 Na            7.238e-01
   Na+             7.238e-01   5.140e-01    -0.140    -0.289    -0.149     -0.27
 S(6)          4.345e-02
-   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.70
+   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.50
-   HSO4-           5.845e-09   3.572e-09    -8.233    -8.447    -0.214     41.13
+   HSO4-           5.966e-09   3.646e-09    -8.224    -8.438    -0.214     41.13
 ------------------------------Saturation indices-------------------------------
@ -573,10 +574,10 @@ Polyhalite       -6.70   -20.44    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.793      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 88277
+      Specific Conductance (µS/cm,  25°C)  = 88035
-                          Density (g/cm³)  =   1.04463
+                          Density (g/cm³)  =   1.04464
                               Volume (L)  =   0.28547
-                        Viscosity (mPa s)  =   1.02147
+                        Viscosity (mPa s)  =   1.02215
                        Activity of water  =   0.965
                 Ionic strength (mol/kgw)  =   1.340e+00
                       Mass of water (kg)  =   2.794e-01
@ -621,8 +622,8 @@ Mg            1.005e-01
 Na            9.105e-01
   Na+             9.105e-01   6.552e-01    -0.041    -0.184    -0.143     -0.14
 S(6)          5.466e-02
-   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.17
+   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.11
-   HSO4-           6.924e-09   4.119e-09    -8.160    -8.385    -0.226     41.22
+   HSO4-           7.066e-09   4.204e-09    -8.151    -8.376    -0.226     41.22
 ------------------------------Saturation indices-------------------------------
@ -732,10 +733,10 @@ Polyhalite       -5.93   -19.68    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.710      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 110217
+      Specific Conductance (µS/cm,  25°C)  = 111017
-                          Density (g/cm³)  =   1.06017
+                          Density (g/cm³)  =   1.06016
                               Volume (L)  =   0.21331
-                        Viscosity (mPa s)  =   1.07209
+                        Viscosity (mPa s)  =   1.07296
                        Activity of water  =   0.952
                 Ionic strength (mol/kgw)  =   1.805e+00
                       Mass of water (kg)  =   2.073e-01
@ -765,7 +766,7 @@ Br            2.123e-03
 C(4)          5.530e-04
   HCO3-           5.064e-04   2.392e-04    -3.295    -3.621    -0.326     28.42
   MgCO3           2.004e-05   2.004e-05    -4.698    -4.698     0.000    -17.09
-   CO3-2           1.833e-05   5.618e-07    -4.737    -6.250    -1.514      2.21
+   CO3-2           1.833e-05   5.618e-07    -4.737    -6.250    -1.514      2.22
   CO2             8.248e-06   1.076e-05    -5.084    -4.968     0.115     34.43
 Ca            2.664e-02
   Ca+2            2.664e-02   6.991e-03    -1.575    -2.155    -0.581    -16.03
@ -780,8 +781,8 @@ Mg            1.354e-01
 Na            1.227e+00
   Na+             1.227e+00   9.140e-01     0.089    -0.039    -0.128      0.06
 S(6)          7.367e-02
-   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     20.87
+   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     21.01
-   HSO4-           8.654e-09   4.964e-09    -8.063    -8.304    -0.241     41.36
+   HSO4-           8.832e-09   5.066e-09    -8.054    -8.295    -0.241     41.36
 ------------------------------Saturation indices-------------------------------
@ -891,10 +892,10 @@ Polyhalite       -4.92   -18.67    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.595      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 147344
+      Specific Conductance (µS/cm,  25°C)  = 149892
-                          Density (g/cm³)  =   1.09024
+                          Density (g/cm³)  =   1.09018
-                               Volume (L)  =   0.14119
+                               Volume (L)  =   0.14120
-                        Viscosity (mPa s)  =   1.18521
+                        Viscosity (mPa s)  =   1.18635
                        Activity of water  =   0.923
                 Ionic strength (mol/kgw)  =   2.742e+00
                       Mass of water (kg)  =   1.352e-01
@ -924,7 +925,7 @@ Br            3.255e-03
 C(4)          4.882e-04
   HCO3-           4.370e-04   1.778e-04    -3.360    -3.750    -0.390     29.65
   MgCO3           2.558e-05   2.558e-05    -4.592    -4.592     0.000    -17.09
-   CO3-2           1.848e-05   3.201e-07    -4.733    -6.495    -1.761      3.92
+   CO3-2           1.848e-05   3.201e-07    -4.733    -6.495    -1.761      3.93
   CO2             7.188e-06   1.076e-05    -5.143    -4.968     0.175     34.43
 Ca            3.443e-02
   Ca+2            3.443e-02   1.227e-02    -1.463    -1.911    -0.448    -15.60
@ -939,8 +940,8 @@ Mg            2.076e-01
 Na            1.881e+00
   Na+             1.881e+00   1.553e+00     0.274     0.191    -0.083      0.40
 S(6)          1.067e-01
-   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.05
+   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.52
-   HSO4-           1.074e-08   5.820e-09    -7.969    -8.235    -0.266     41.57
+   HSO4-           1.096e-08   5.940e-09    -7.960    -8.226    -0.266     41.57
 ------------------------------Saturation indices-------------------------------
@ -1050,10 +1051,10 @@ Polyhalite       -4.70   -18.44    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.573      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 161102
+      Specific Conductance (µS/cm,  25°C)  = 163822
-                          Density (g/cm³)  =   1.10245
+                          Density (g/cm³)  =   1.10237
-                               Volume (L)  =   0.12316
+                               Volume (L)  =   0.12317
-                        Viscosity (mPa s)  =   1.23782
+                        Viscosity (mPa s)  =   1.23905
                        Activity of water  =   0.909
                 Ionic strength (mol/kgw)  =   3.136e+00
                       Mass of water (kg)  =   1.172e-01
@ -1098,8 +1099,8 @@ Mg            2.396e-01
 Na            2.171e+00
   Na+             2.171e+00   1.894e+00     0.337     0.277    -0.059      0.52
 S(6)          1.162e-01
-   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     22.49
+   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     23.07
-   HSO4-           1.060e-08   5.624e-09    -7.975    -8.250    -0.275     41.65
+   HSO4-           1.081e-08   5.739e-09    -7.966    -8.241    -0.275     41.65
 ------------------------------Saturation indices-------------------------------
@ -1209,10 +1210,10 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.546      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 177871
+      Specific Conductance (µS/cm,  25°C)  = 180062
-                          Density (g/cm³)  =   1.11861
+                          Density (g/cm³)  =   1.11850
-                               Volume (L)  =   0.10514
+                               Volume (L)  =   0.10515
-                        Viscosity (mPa s)  =   1.31475
+                        Viscosity (mPa s)  =   1.31607
                        Activity of water  =   0.890
                 Ionic strength (mol/kgw)  =   3.673e+00
                       Mass of water (kg)  =   9.912e-02
@ -1240,9 +1241,9 @@ Polyhalite       -4.40   -18.15    -13.74    0.000e+00           0   0.000e+00
 Br            4.441e-03
   Br-             4.441e-03   3.024e-03    -2.353    -2.519    -0.167     25.96
 C(4)          5.058e-04
-   HCO3-           4.339e-04   1.533e-04    -3.363    -3.815    -0.452     30.72
+   HCO3-           4.339e-04   1.533e-04    -3.363    -3.815    -0.452     30.73
   MgCO3           4.351e-05   4.351e-05    -4.361    -4.361     0.000    -17.09
-   CO3-2           2.218e-05   2.465e-07    -4.654    -6.608    -1.954      5.41
+   CO3-2           2.218e-05   2.465e-07    -4.654    -6.608    -1.954      5.42
   CO2             6.266e-06   1.076e-05    -5.203    -4.968     0.235     34.43
 Ca            2.998e-02
   Ca+2            2.998e-02   1.593e-02    -1.523    -1.798    -0.275    -15.20
@ -1257,8 +1258,8 @@ Mg            2.832e-01
 Na            2.566e+00
   Na+             2.566e+00   2.428e+00     0.409     0.385    -0.024      0.68
 S(6)          1.287e-01
-   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.04
+   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.77
-   HSO4-           1.044e-08   5.390e-09    -7.981    -8.268    -0.287     41.74
+   HSO4-           1.065e-08   5.501e-09    -7.973    -8.260    -0.287     41.74
 ------------------------------Saturation indices-------------------------------
@ -1368,10 +1369,10 @@ Polyhalite       -4.00   -17.74    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.508      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 198669
+      Specific Conductance (µS/cm,  25°C)  = 198454
-                          Density (g/cm³)  =   1.14104
+                          Density (g/cm³)  =   1.14090
-                               Volume (L)  =   0.08715
+                               Volume (L)  =   0.08716
-                        Viscosity (mPa s)  =   1.43745
+                        Viscosity (mPa s)  =   1.43886
                        Activity of water  =   0.861
                 Ionic strength (mol/kgw)  =   4.446e+00
                       Mass of water (kg)  =   8.107e-02
@ -1416,8 +1417,8 @@ Mg            3.463e-01
 Na            3.138e+00
   Na+             3.138e+00   3.377e+00     0.497     0.529     0.032      0.88
 S(6)          1.463e-01
-   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     23.76
+   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     24.69
-   HSO4-           1.028e-08   5.113e-09    -7.988    -8.291    -0.303     41.85
+   HSO4-           1.049e-08   5.218e-09    -7.979    -8.282    -0.303     41.85
 ------------------------------Saturation indices-------------------------------
@ -1527,10 +1528,10 @@ Polyhalite       -3.38   -17.12    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.454      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 224762
+      Specific Conductance (µS/cm,  25°C)  = 217024
-                          Density (g/cm³)  =   1.17441
+                          Density (g/cm³)  =   1.17419
-                               Volume (L)  =   0.06920
+                               Volume (L)  =   0.06922
-                        Viscosity (mPa s)  =   1.66148
+                        Viscosity (mPa s)  =   1.66307
                        Activity of water  =   0.811
                 Ionic strength (mol/kgw)  =   5.663e+00
                       Mass of water (kg)  =   6.302e-02
@ -1575,8 +1576,8 @@ Mg            4.454e-01
 Na            4.036e+00
   Na+             4.036e+00   5.442e+00     0.606     0.736     0.130      1.18
 S(6)          1.742e-01
-   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     24.79
+   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     25.99
-   HSO4-           1.023e-08   4.788e-09    -7.990    -8.320    -0.330     42.00
+   HSO4-           1.044e-08   4.886e-09    -7.981    -8.311    -0.330     42.00
 ------------------------------Saturation indices-------------------------------
@ -1686,10 +1687,10 @@ Polyhalite       -2.55   -16.29    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.359      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 249347
+      Specific Conductance (µS/cm,  25°C)  = 226248
-                          Density (g/cm³)  =   1.21449
+                          Density (g/cm³)  =   1.21418
-                               Volume (L)  =   0.05087
+                               Volume (L)  =   0.05088
-                        Viscosity (mPa s)  =   2.02761
+                        Viscosity (mPa s)  =   2.03087
                        Activity of water  =   0.739
                 Ionic strength (mol/kgw)  =   7.301e+00
                       Mass of water (kg)  =   4.504e-02
@ -1734,8 +1735,8 @@ Mg            6.232e-01
 Na            5.118e+00
   Na+             5.118e+00   9.795e+00     0.709     0.991     0.282      1.53
 S(6)          1.916e-01
-   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     26.00
+   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     27.52
-   HSO4-           9.651e-09   4.224e-09    -8.015    -8.374    -0.359     42.17
+   HSO4-           9.849e-09   4.310e-09    -8.007    -8.365    -0.359     42.17
 ------------------------------Saturation indices-------------------------------
@ -1845,10 +1846,10 @@ Polyhalite       -1.68   -15.43    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.364      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 236925
+      Specific Conductance (µS/cm,  25°C)  = 214242
-                          Density (g/cm³)  =   1.22037
+                          Density (g/cm³)  =   1.21997
-                               Volume (L)  =   0.03049
+                               Volume (L)  =   0.03050
-                        Viscosity (mPa s)  =   2.19147
+                        Viscosity (mPa s)  =   2.19817
                        Activity of water  =   0.729
                 Ionic strength (mol/kgw)  =   7.901e+00
                       Mass of water (kg)  =   2.709e-02
@ -1893,8 +1894,8 @@ Mg            1.036e+00
 Na            4.391e+00
   Na+             4.391e+00   9.485e+00     0.643     0.977     0.334      1.64
 S(6)          2.312e-01
-   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     26.41
+   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     28.04
-   HSO4-           8.284e-09   4.332e-09    -8.082    -8.363    -0.281     42.22
+   HSO4-           8.454e-09   4.421e-09    -8.073    -8.354    -0.281     42.22
 ------------------------------Saturation indices-------------------------------
@ -2004,10 +2005,10 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.367      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 231007
+      Specific Conductance (µS/cm,  25°C)  = 207916
-                          Density (g/cm³)  =   1.22383
+                          Density (g/cm³)  =   1.22336
-                               Volume (L)  =   0.02540
+                               Volume (L)  =   0.02541
-                        Viscosity (mPa s)  =   2.29181
+                        Viscosity (mPa s)  =   2.30055
                        Activity of water  =   0.724
                 Ionic strength (mol/kgw)  =   8.219e+00
                       Mass of water (kg)  =   2.260e-02
@ -2029,7 +2030,7 @@ Polyhalite       -1.34   -15.08    -13.74    0.000e+00           0   0.000e+00
                                MacInnes       Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             1.396e-06   1.704e-07    -5.855    -6.768    -0.913      7.52
+   OH-             1.396e-06   1.704e-07    -5.855    -6.768    -0.913      7.53
   H+              3.969e-09   4.297e-08    -8.401    -7.367     1.035      0.00
   H2O             5.551e+01   7.235e-01     1.744    -0.141     0.000     18.07
 Br            1.947e-02
@ -2052,8 +2053,8 @@ Mg            1.242e+00
 Na            4.043e+00
   Na+             4.043e+00   9.316e+00     0.607     0.969     0.362      1.71
 S(6)          2.554e-01
-   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     26.62
+   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     28.31
-   HSO4-           7.711e-09   4.394e-09    -8.113    -8.357    -0.244     42.24
+   HSO4-           7.870e-09   4.484e-09    -8.104    -8.348    -0.244     42.24
 ------------------------------Saturation indices-------------------------------
@ -2139,7 +2140,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   1.326e-06
 Calcite           0.00    -8.41     -8.41    3.446e-04   3.382e-04  -6.361e-06
 Carnallite       -2.67     1.76      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.81    -2.66     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.231e-03   4.522e-03   2.908e-04
+Glauberite       -0.00    -5.35     -5.35    4.231e-03   4.522e-03   2.908e-04
 Gypsum            0.00    -4.60     -4.60    1.036e-03   8.218e-04  -2.145e-04
 Halite            0.00     1.58      1.58    1.545e-01   1.812e-01   2.664e-02
 Hexahydrite      -0.95    -2.52     -1.57    0.000e+00           0   0.000e+00
@ -2163,10 +2164,10 @@ Polyhalite       -0.87   -14.62    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.371      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 222459
+      Specific Conductance (µS/cm,  25°C)  = 197853
-                          Density (g/cm³)  =   1.22975
+                          Density (g/cm³)  =   1.22919
-                               Volume (L)  =   0.02032
+                               Volume (L)  =   0.02033
-                        Viscosity (mPa s)  =   2.47250
+                        Viscosity (mPa s)  =   2.48495
                        Activity of water  =   0.714
                 Ionic strength (mol/kgw)  =   8.723e+00
                       Mass of water (kg)  =   1.810e-02
@ -2211,8 +2212,8 @@ Mg            1.550e+00
 Na            3.544e+00
   Na+             3.544e+00   9.044e+00     0.550     0.956     0.407      1.80
 S(6)          2.985e-01
-   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     26.96
+   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     28.72
-   HSO4-           6.970e-09   4.496e-09    -8.157    -8.347    -0.190     42.28
+   HSO4-           7.113e-09   4.588e-09    -8.148    -8.338    -0.190     42.28
 ------------------------------Saturation indices-------------------------------
@ -2233,7 +2234,7 @@ S(6)          2.985e-01
  Epsomite         -0.81     -2.66   -1.85  MgSO4:7H2O
  Gaylussite       -4.86    -14.28   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.82     -6.63   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        3.61    -25.75  -29.37  K2Ca5(SO4)6H2O
  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.65     -0.15    1.50  H2O
@ -2322,10 +2323,10 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.375      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 213703
+      Specific Conductance (µS/cm,  25°C)  = 186206
-                          Density (g/cm³)  =   1.23728
+                          Density (g/cm³)  =   1.23656
-                               Volume (L)  =   0.01674
+                               Volume (L)  =   0.01675
-                        Viscosity (mPa s)  =   2.71674
+                        Viscosity (mPa s)  =   2.73450
                        Activity of water  =   0.702
                 Ionic strength (mol/kgw)  =   9.307e+00
                       Mass of water (kg)  =   1.493e-02
@ -2347,7 +2348,7 @@ Polyhalite       -0.42   -14.16    -13.74    0.000e+00           0   0.000e+00
                                MacInnes       Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             2.254e-06   1.686e-07    -5.647    -6.773    -1.126      8.89
+   OH-             2.254e-06   1.686e-07    -5.647    -6.773    -1.126      8.88
   H+              2.982e-09   4.214e-08    -8.525    -7.375     1.150      0.00
   H2O             5.551e+01   7.019e-01     1.744    -0.154     0.000     18.07
 Br            2.947e-02
@ -2355,7 +2356,7 @@ Br            2.947e-02
 C(4)          3.330e-03
   MgCO3           2.432e-03   2.432e-03    -2.614    -2.614     0.000    -17.09
   HCO3-           6.924e-04   8.164e-05    -3.160    -4.088    -0.928     35.90
-   CO3-2           2.028e-04   8.870e-08    -3.693    -7.052    -3.359     12.52
+   CO3-2           2.028e-04   8.870e-08    -3.693    -7.052    -3.359     12.51
   CO2             3.191e-06   1.076e-05    -5.496    -4.968     0.528     34.43
 Ca            7.467e-03
   Ca+2            7.467e-03   4.427e-02    -2.127    -1.354     0.773    -13.02
@ -2370,8 +2371,8 @@ Mg            1.880e+00
 Na            3.045e+00
   Na+             3.045e+00   8.730e+00     0.484     0.941     0.457      1.91
 S(6)          3.561e-01
-   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     27.32
+   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     29.18
-   HSO4-           6.314e-09   4.618e-09    -8.200    -8.336    -0.136     42.32
+   HSO4-           6.444e-09   4.713e-09    -8.191    -8.327    -0.136     42.32
 ------------------------------Saturation indices-------------------------------
@ -2457,7 +2458,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.803e-07
 Calcite           0.00    -8.41     -8.41    3.284e-04   3.238e-04  -4.588e-06
 Carnallite       -2.26     2.17      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.60    -2.45     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    4.552e-03   4.508e-03  -4.353e-05
+Glauberite       -0.00    -5.35     -5.35    4.552e-03   4.508e-03  -4.353e-05
 Gypsum            0.00    -4.60     -4.60    8.495e-04   9.107e-04   6.112e-05
 Halite            0.00     1.58      1.58    1.998e-01   2.051e-01   5.274e-03
 Hexahydrite      -0.73    -2.29     -1.57    0.000e+00           0   0.000e+00
@ -2481,10 +2482,10 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.377      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 210567
+      Specific Conductance (µS/cm,  25°C)  = 181678
-                          Density (g/cm³)  =   1.24041
+                          Density (g/cm³)  =   1.23961
-                               Volume (L)  =   0.01573
+                               Volume (L)  =   0.01574
-                        Viscosity (mPa s)  =   2.82291
+                        Viscosity (mPa s)  =   2.84317
                        Activity of water  =   0.697
                 Ionic strength (mol/kgw)  =   9.534e+00
                       Mass of water (kg)  =   1.403e-02
@ -2493,8 +2494,8 @@ Polyhalite       -0.26   -14.00    -13.74    0.000e+00           0   0.000e+00
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.359e-03
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.18
-                               Iterations  =  32
+                               Iterations  =   9
-                         Gamma iterations  =   6
+                         Gamma iterations  =   3
                      Osmotic coefficient  =   1.68139
                         Density of water  =   0.99704
                                  Total H  = 1.557491e+00
@ -2529,8 +2530,8 @@ Mg            2.001e+00
 Na            2.871e+00
   Na+             2.871e+00   8.608e+00     0.458     0.935     0.477      1.95
 S(6)          3.809e-01
-   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     27.46
+   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     29.36
-   HSO4-           6.104e-09   4.667e-09    -8.214    -8.331    -0.117     42.34
+   HSO4-           6.229e-09   4.763e-09    -8.206    -8.322    -0.117     42.34
 ------------------------------Saturation indices-------------------------------
@ -2551,7 +2552,7 @@ S(6)          3.809e-01
  Epsomite         -0.60     -2.45   -1.85  MgSO4:7H2O
  Gaylussite       -4.95    -14.37   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.37     -6.17   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        4.02    -25.35  -29.37  K2Ca5(SO4)6H2O
  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.66     -0.16    1.50  H2O
@ -2613,7 +2614,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Anhydrite        -0.03    -4.28     -4.25    0.000e+00           0   0.000e+00
 Bischofite       -2.59     2.00      4.59    0.000e+00           0   0.000e+00
 CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   5.638e-07
-Calcite           0.00    -8.41     -8.41    3.238e-04   3.178e-04  -6.007e-06
+Calcite          -0.00    -8.41     -8.41    3.238e-04   3.178e-04  -6.007e-06
 Carnallite       -2.14     2.28      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.54    -2.39     -1.85    0.000e+00           0   0.000e+00
 Glauberite        0.00    -5.35     -5.35    4.508e-03   4.428e-03  -8.034e-05
@ -2640,10 +2641,10 @@ Polyhalite       -0.08   -13.82    -13.74    0.000e+00           0   0.000e+00
                                       pH  =   7.379      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 207036
+      Specific Conductance (µS/cm,  25°C)  = 176353
-                          Density (g/cm³)  =   1.24421
+                          Density (g/cm³)  =   1.24332
-                               Volume (L)  =   0.01471
+                               Volume (L)  =   0.01472
-                        Viscosity (mPa s)  =   2.95651
+                        Viscosity (mPa s)  =   2.98015
                        Activity of water  =   0.691
                 Ionic strength (mol/kgw)  =   9.803e+00
                       Mass of water (kg)  =   1.313e-02
@ -2686,10 +2687,10 @@ Mg            2.139e+00
   MgCO3           3.427e-03   3.427e-03    -2.465    -2.465     0.000    -17.09
   MgOH+           1.246e-03   1.170e-03    -2.905    -2.932    -0.027     (0)  
 Na            2.680e+00
-   Na+             2.680e+00   8.467e+00     0.428     0.928     0.500      1.99
+   Na+             2.680e+00   8.467e+00     0.428     0.928     0.500      2.00
 S(6)          4.118e-01
-   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     27.62
+   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     29.56
-   HSO4-           5.883e-09   4.725e-09    -8.230    -8.326    -0.095     42.36
+   HSO4-           6.004e-09   4.822e-09    -8.222    -8.317    -0.095     42.36
 ------------------------------Saturation indices-------------------------------
@ -2703,7 +2704,7 @@ S(6)          4.118e-01
  Bloedite         -0.63     -2.98   -2.35  Na2Mg(SO4)2:4H2O
  Brucite          -1.01    -11.89  -10.88  Mg(OH)2
  Burkeite         -6.57     -7.34   -0.77  Na6CO3(SO4)2
-  Calcite           0.00     -8.41   -8.41  CaCO3
+  Calcite          -0.00     -8.41   -8.41  CaCO3
  Carnallite       -2.14      2.28    4.42  KMgCl3:6H2O
  CO2(g)           -3.50     -4.97   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
  Dolomite          3.29    -13.80  -17.09  CaMg(CO3)2
@ -2799,10 +2800,10 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
                                       pH  =   7.379      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 202501
+      Specific Conductance (µS/cm,  25°C)  = 170258
-                          Density (g/cm³)  =   1.24735
+                          Density (g/cm³)  =   1.24638
-                               Volume (L)  =   0.01368
+                               Volume (L)  =   0.01369
-                        Viscosity (mPa s)  =   3.09874
+                        Viscosity (mPa s)  =   3.12540
                        Activity of water  =   0.686
                 Ionic strength (mol/kgw)  =   1.005e+01
                       Mass of water (kg)  =   1.221e-02
@ -2811,8 +2812,8 @@ Polyhalite        0.00   -13.74    -13.74    0.000e+00   2.746e-04   2.746e-04
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.359e-03
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.32
-                               Iterations  =  23
+                               Iterations  =   9
-                         Gamma iterations  =   5
+                         Gamma iterations  =   3
                      Osmotic coefficient  =   1.75312
                         Density of water  =   0.99704
                                  Total H  = 1.355889e+00
@ -2847,8 +2848,8 @@ Mg            2.276e+00
 Na            2.509e+00
   Na+             2.509e+00   8.367e+00     0.399     0.923     0.523      2.04
 S(6)          4.419e-01
-   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     27.77
+   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     29.75
-   HSO4-           5.641e-09   4.763e-09    -8.249    -8.322    -0.074     42.37
+   HSO4-           5.757e-09   4.861e-09    -8.240    -8.313    -0.074     42.37
 ------------------------------Saturation indices-------------------------------
@ -2935,7 +2936,7 @@ Calcite           0.00    -8.41     -8.41    3.121e-04   3.058e-04  -6.308e-06
 Carnallite       -2.05     2.38      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.42    -2.27     -1.85    0.000e+00           0   0.000e+00
 Glauberite       -0.00    -5.35     -5.35    3.869e-03   3.038e-03  -8.316e-04
-Gypsum            0.00    -4.60     -4.60    1.036e-03   1.033e-03  -3.627e-06
+Gypsum           -0.00    -4.60     -4.60    1.036e-03   1.033e-03  -3.627e-06
 Halite            0.00     1.58      1.58    2.160e-01   2.218e-01   5.863e-03
 Hexahydrite      -0.54    -2.10     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -1.00    -1.27     -0.27    0.000e+00           0   0.000e+00
@ -2958,10 +2959,10 @@ Polyhalite        0.00   -13.74    -13.74    2.746e-04   7.008e-04   4.262e-04
                                       pH  =   7.378      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 196990
+      Specific Conductance (µS/cm,  25°C)  = 163252
-                          Density (g/cm³)  =   1.25038
+                          Density (g/cm³)  =   1.24930
-                               Volume (L)  =   0.01263
+                               Volume (L)  =   0.01264
-                        Viscosity (mPa s)  =   3.26247
+                        Viscosity (mPa s)  =   3.29229
                        Activity of water  =   0.680
                 Ionic strength (mol/kgw)  =   1.029e+01
                       Mass of water (kg)  =   1.130e-02
@ -3006,8 +3007,8 @@ Mg            2.423e+00
 Na            2.341e+00
   Na+             2.341e+00   8.287e+00     0.369     0.918     0.549      2.08
 S(6)          4.744e-01
-   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     27.91
+   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     29.93
-   HSO4-           5.377e-09   4.790e-09    -8.269    -8.320    -0.050     42.39
+   HSO4-           5.488e-09   4.888e-09    -8.261    -8.311    -0.050     42.39
 ------------------------------Saturation indices-------------------------------
@ -3030,7 +3031,7 @@ S(6)          4.744e-01
  Glaserite        -2.40     -6.21   -3.80  NaK3(SO4)2
  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        4.10    -25.27  -29.37  K2Ca5(SO4)6H2O
-  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
+  Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.67     -0.17    1.50  H2O
  Halite            0.00      1.58    1.58  NaCl
  Hexahydrite      -0.54     -2.10   -1.57  MgSO4:6H2O
@ -3093,7 +3094,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.369e-07
 Calcite           0.00    -8.41     -8.41    3.058e-04   3.007e-04  -5.076e-06
 Carnallite       -2.03     2.40      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.38    -2.23     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    3.038e-03   2.540e-03  -4.976e-04
+Glauberite        0.00    -5.35     -5.35    3.038e-03   2.540e-03  -4.976e-04
 Gypsum            0.00    -4.60     -4.60    1.033e-03   1.058e-03   2.566e-05
 Halite            0.00     1.58      1.58    2.218e-01   2.253e-01   3.499e-03
 Hexahydrite      -0.49    -2.06     -1.57    0.000e+00           0   0.000e+00
@ -3117,10 +3118,10 @@ Polyhalite        0.00   -13.74    -13.74    7.008e-04   9.425e-04   2.417e-04
                                       pH  =   7.377      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 193305
+      Specific Conductance (µS/cm,  25°C)  = 158442
-                          Density (g/cm³)  =   1.25269
+                          Density (g/cm³)  =   1.25155
-                               Volume (L)  =   0.01200
+                               Volume (L)  =   0.01201
-                        Viscosity (mPa s)  =   3.38595
+                        Viscosity (mPa s)  =   3.41850
                        Activity of water  =   0.676
                 Ionic strength (mol/kgw)  =   1.047e+01
                       Mass of water (kg)  =   1.075e-02
@ -3165,8 +3166,8 @@ Mg            2.524e+00
 Na            2.227e+00
   Na+             2.227e+00   8.227e+00     0.348     0.915     0.567      2.11
 S(6)          4.989e-01
-   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     28.02
+   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     30.06
-   HSO4-           5.210e-09   4.811e-09    -8.283    -8.318    -0.035     42.40
+   HSO4-           5.318e-09   4.910e-09    -8.274    -8.309    -0.035     42.40
 ------------------------------Saturation indices-------------------------------
@ -3187,7 +3188,7 @@ S(6)          4.989e-01
  Epsomite         -0.38     -2.23   -1.85  MgSO4:7H2O
  Gaylussite       -5.07    -14.49   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.50     -6.30   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        4.05    -25.31  -29.37  K2Ca5(SO4)6H2O
  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.67     -0.17    1.50  H2O
@ -3252,12 +3253,12 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   3.978e-07
 Calcite           0.00    -8.41     -8.41    3.007e-04   2.942e-04  -6.456e-06
 Carnallite       -2.01     2.42      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.34    -2.19     -1.85    0.000e+00           0   0.000e+00
-Glauberite       -0.00    -5.35     -5.35    2.540e-03   2.040e-03  -4.999e-04
+Glauberite        0.00    -5.35     -5.35    2.540e-03   2.040e-03  -4.999e-04
 Gypsum            0.00    -4.60     -4.60    1.058e-03   1.112e-03   5.332e-05
 Halite            0.00     1.58      1.58    2.253e-01   2.288e-01   3.484e-03
 Hexahydrite      -0.45    -2.01     -1.57    0.000e+00           0   0.000e+00
 Kieserite        -0.88    -1.15     -0.27    0.000e+00           0   0.000e+00
-Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
+Polyhalite        0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
 -----------------------------Solution composition------------------------------
@ -3276,10 +3277,10 @@ Polyhalite       -0.00   -13.74    -13.74    9.425e-04   1.172e-03   2.296e-04
                                       pH  =   7.376      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 189287
+      Specific Conductance (µS/cm,  25°C)  = 153077
-                          Density (g/cm³)  =   1.25552
+                          Density (g/cm³)  =   1.25429
-                               Volume (L)  =   0.01138
+                               Volume (L)  =   0.01139
-                        Viscosity (mPa s)  =   3.53535
+                        Viscosity (mPa s)  =   3.57162
                        Activity of water  =   0.672
                 Ionic strength (mol/kgw)  =   1.068e+01
                       Mass of water (kg)  =   1.020e-02
@ -3324,8 +3325,8 @@ Mg            2.638e+00
 Na            2.104e+00
   Na+             2.104e+00   8.154e+00     0.323     0.911     0.588      2.15
 S(6)          5.286e-01
-   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     28.14
+   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     30.21
-   HSO4-           5.038e-09   4.837e-09    -8.298    -8.315    -0.018     42.41
+   HSO4-           5.141e-09   4.936e-09    -8.289    -8.307    -0.018     42.41
 ------------------------------Saturation indices-------------------------------
@ -3346,7 +3347,7 @@ S(6)          5.286e-01
  Epsomite         -0.34     -2.19   -1.85  MgSO4:7H2O
  Gaylussite       -5.10    -14.52   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.61     -6.42   -3.80  NaK3(SO4)2
-  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        4.01    -25.36  -29.37  K2Ca5(SO4)6H2O
  Gypsum            0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.68     -0.17    1.50  H2O
@ -3369,7 +3370,7 @@ S(6)          5.286e-01
  Nesquehonite     -0.48     -5.65   -5.17  MgCO3:3H2O
  Pentahydrite     -0.56     -1.84   -1.28  MgSO4:5H2O
  Pirssonite       -4.76    -14.00   -9.23  Na2Ca(CO3)2:2H2O
-  Polyhalite       -0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
+  Polyhalite        0.00    -13.74  -13.74  K2MgCa2(SO4)4:2H2O
  Portlandite      -9.73    -14.92   -5.19  Ca(OH)2
  Schoenite        -1.60     -5.93   -4.33  K2Mg(SO4)2:6H2O
  Sylvite          -0.73      0.17    0.90  KCl
@ -3411,7 +3412,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   4.567e-07
 Calcite           0.00    -8.41     -8.41    2.942e-04   2.856e-04  -8.634e-06
 Carnallite       -1.98     2.44      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.29    -2.14     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
+Glauberite       -0.00    -5.35     -5.35    2.040e-03   1.544e-03  -4.957e-04
 Gypsum           -0.00    -4.60     -4.60    1.112e-03           0  -1.112e-03
 Halite            0.00     1.58      1.58    2.288e-01   2.321e-01   3.235e-03
 Hexahydrite      -0.40    -1.96     -1.57    0.000e+00           0   0.000e+00
@ -3435,10 +3436,10 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                                       pH  =   7.378      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 185142
+      Specific Conductance (µS/cm,  25°C)  = 147417
-                          Density (g/cm³)  =   1.25892
+                          Density (g/cm³)  =   1.25755
-                               Volume (L)  =   0.01080
+                               Volume (L)  =   0.01081
-                        Viscosity (mPa s)  =   3.70710
+                        Viscosity (mPa s)  =   3.74839
                        Activity of water  =   0.667
                 Ionic strength (mol/kgw)  =   1.091e+01
                       Mass of water (kg)  =   9.689e-03
@ -3447,7 +3448,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.359e-03
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.60
-                               Iterations  =  13
+                               Iterations  =  11
                         Gamma iterations  =   4
                      Osmotic coefficient  =   1.89560
                         Density of water  =   0.99704
@ -3460,7 +3461,7 @@ Polyhalite        0.00   -13.74    -13.74    1.172e-03   1.369e-03   1.969e-04
                                MacInnes       Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             4.322e-06   1.613e-07    -5.364    -6.792    -1.428     10.86
+   OH-             4.322e-06   1.613e-07    -5.364    -6.792    -1.428     10.87
   H+              1.934e-09   4.184e-08    -8.713    -7.378     1.335      0.00
   H2O             5.551e+01   6.665e-01     1.744    -0.176     0.000     18.07
 Br            4.542e-02
@ -3468,23 +3469,23 @@ Br            4.542e-02
 C(4)          9.222e-03
   MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
   HCO3-           1.107e-03   7.810e-05    -2.956    -4.107    -1.151     37.14
-   CO3-2           7.413e-04   8.547e-08    -3.130    -7.068    -3.938     14.21
+   CO3-2           7.413e-04   8.547e-08    -3.130    -7.068    -3.938     14.22
   CO2             2.728e-06   1.076e-05    -5.564    -4.968     0.596     34.43
 Ca            4.617e-03
-   Ca+2            4.617e-03   4.595e-02    -2.336    -1.338     0.998    -12.43
+   Ca+2            4.617e-03   4.595e-02    -2.336    -1.338     0.998    -12.42
 Cl            6.294e+00
   Cl-             6.294e+00   4.724e+00     0.799     0.674    -0.125     20.69
 K             2.293e-01
-   K+              2.293e-01   2.918e-01    -0.640    -0.535     0.105     14.24
+   K+              2.293e-01   2.918e-01    -0.640    -0.535     0.105     14.25
 Mg            2.756e+00
-   Mg+2            2.746e+00   1.018e+02     0.439     2.008     1.569    -15.68
+   Mg+2            2.746e+00   1.018e+02     0.439     2.008     1.569    -15.67
   MgCO3           7.372e-03   7.372e-03    -2.132    -2.132     0.000    -17.09
   MgOH+           2.160e-03   2.517e-03    -2.666    -2.599     0.067     (0)  
 Na            1.983e+00
   Na+             1.983e+00   8.077e+00     0.297     0.907     0.610      2.18
 S(6)          5.653e-01
-   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     28.27
+   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     30.38
-   HSO4-           4.875e-09   4.864e-09    -8.312    -8.313    -0.001     42.42
+   HSO4-           4.975e-09   4.964e-09    -8.303    -8.304    -0.001     42.42
 ------------------------------Saturation indices-------------------------------
@ -3505,7 +3506,7 @@ S(6)          5.653e-01
  Epsomite         -0.29     -2.14   -1.85  MgSO4:7H2O
  Gaylussite       -5.12    -14.54   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.72     -6.52   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        3.95    -25.42  -29.37  K2Ca5(SO4)6H2O
  Gypsum           -0.00     -4.60   -4.60  CaSO4:2H2O
  H2O(g)           -1.68     -0.18    1.50  H2O
@ -3570,7 +3571,7 @@ CO2(g)           -3.50    -4.97     -1.47    1.000e+01   1.000e+01   6.284e-07
 Calcite           0.00    -8.41     -8.41    2.856e-04   2.716e-04  -1.398e-05
 Carnallite       -1.96     2.46      4.42    0.000e+00           0   0.000e+00
 Epsomite         -0.23    -2.08     -1.85    0.000e+00           0   0.000e+00
-Glauberite        0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
+Glauberite       -0.00    -5.35     -5.35    1.544e-03   9.450e-04  -5.993e-04
 Gypsum           -0.01    -4.61     -4.60    0.000e+00           0   0.000e+00
 Halite            0.00     1.58      1.58    2.321e-01   2.356e-01   3.547e-03
 Hexahydrite      -0.33    -1.90     -1.57    0.000e+00           0   0.000e+00
@ -3594,10 +3595,10 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
                                       pH  =   7.386      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 180044
+      Specific Conductance (µS/cm,  25°C)  = 140319
-                          Density (g/cm³)  =   1.26371
+                          Density (g/cm³)  =   1.26219
-                               Volume (L)  =   0.01018
+                               Volume (L)  =   0.01020
-                        Viscosity (mPa s)  =   3.94431
+                        Viscosity (mPa s)  =   3.99402
                        Activity of water  =   0.660
                 Ionic strength (mol/kgw)  =   1.122e+01
                       Mass of water (kg)  =   9.142e-03
@ -3619,7 +3620,7 @@ Polyhalite        0.00   -13.74    -13.74    1.369e-03   1.563e-03   1.942e-04
                                MacInnes       Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             4.862e-06   1.623e-07    -5.313    -6.790    -1.476     11.24
+   OH-             4.862e-06   1.623e-07    -5.313    -6.790    -1.476     11.25
   H+              1.765e-09   4.115e-08    -8.753    -7.386     1.368      0.00
   H2O             5.551e+01   6.600e-01     1.744    -0.180     0.000     18.07
 Br            4.814e-02
@ -3642,8 +3643,8 @@ Mg            2.900e+00
 Na            1.845e+00
   Na+             1.845e+00   7.984e+00     0.266     0.902     0.636      2.24
 S(6)          6.200e-01
-   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     28.44
+   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     30.60
-   HSO4-           4.695e-09   4.896e-09    -8.328    -8.310     0.018     42.44
+   HSO4-           4.791e-09   4.997e-09    -8.320    -8.301     0.018     42.44
 ------------------------------Saturation indices-------------------------------
@ -3664,7 +3665,7 @@ S(6)          6.200e-01
  Epsomite         -0.23     -2.08   -1.85  MgSO4:7H2O
  Gaylussite       -5.14    -14.56   -9.42  CaNa2(CO3)2:5H2O
  Glaserite        -2.84     -6.65   -3.80  NaK3(SO4)2
-  Glauberite        0.00     -5.35   -5.35  Na2Ca(SO4)2
+  Glauberite       -0.00     -5.35   -5.35  Na2Ca(SO4)2
  Goergeyite        3.87    -25.50  -29.37  K2Ca5(SO4)6H2O
  Gypsum           -0.01     -4.61   -4.60  CaSO4:2H2O
  H2O(g)           -1.68     -0.18    1.50  H2O
@ -3753,10 +3754,10 @@ Polyhalite        0.00   -13.74    -13.74    1.563e-03   1.740e-03   1.768e-04
                                       pH  =   7.394      Charge balance
                                       pe  =   4.000      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 174324
+      Specific Conductance (µS/cm,  25°C)  = 132216
-                          Density (g/cm³)  =   1.26978
+                          Density (g/cm³)  =   1.26804
-                               Volume (L)  =   0.00957
+                               Volume (L)  =   0.00958
-                        Viscosity (mPa s)  =   4.24936
+                        Viscosity (mPa s)  =   4.31212
                        Activity of water  =   0.652
                 Ionic strength (mol/kgw)  =   1.158e+01
                       Mass of water (kg)  =   8.595e-03
@ -3785,7 +3786,7 @@ Br            5.121e-02
   Br-             5.121e-02   7.144e-02    -1.291    -1.146     0.145     26.54
 C(4)          1.410e-02
   MgCO3           1.149e-02   1.149e-02    -1.940    -1.940     0.000    -17.09
-   HCO3-           1.399e-03   7.922e-05    -2.854    -4.101    -1.247     37.64
+   HCO3-           1.399e-03   7.922e-05    -2.854    -4.101    -1.247     37.65
   CO3-2           1.213e-03   8.990e-08    -2.916    -7.046    -4.130     14.91
   CO2             2.533e-06   1.076e-05    -5.596    -4.968     0.628     34.43
 Ca            3.676e-03
@ -3801,8 +3802,8 @@ Mg            3.063e+00
 Na            1.697e+00
   Na+             1.697e+00   7.876e+00     0.230     0.896     0.667      2.30
 S(6)          6.901e-01
-   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     28.65
+   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     30.86
-   HSO4-           4.512e-09   4.934e-09    -8.346    -8.307     0.039     42.46
+   HSO4-           4.605e-09   5.036e-09    -8.337    -8.298     0.039     42.46
 ------------------------------Saturation indices-------------------------------
--- a/phreeqc3-examples/ex18.out
+++ b/phreeqc3-examples/ex18.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -117,18 +118,18 @@ Initial solution 1.	Recharge number 3
                                       pH  =   7.550    
                                       pe  =   0.000    
-      Specific Conductance (µS/cm,  10°C)  = 271
+      Specific Conductance (µS/cm,  10°C)  = 278
                          Density (g/cm³)  =   0.99999
                               Volume (L)  =   1.00035
-                        Viscosity (mPa s)  =   1.31276
+                        Viscosity (mPa s)  =   1.31358
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   6.543e-03
+                 Ionic strength (mol/kgw)  =   6.588e-03
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   4.016e-03
+                 Total alkalinity (eq/kg)  =   4.014e-03
                       Total CO2 (mol/kg)  =   4.300e-03
                         Temperature (°C)  =   9.90
-                  Electrical balance (eq)  =   1.063e-04
+                  Electrical balance (eq)  =   1.077e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.25
                               Iterations  =   8
                                  Total H  = 1.110164e+02
                                  Total O  = 5.551946e+01
@ -142,93 +143,95 @@ Initial solution 1.	Recharge number 3
   H+              3.038e-08   2.818e-08    -7.517    -7.550    -0.033      0.00
   H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.02
 C(4)          4.300e-03
-   HCO3-           3.929e-03   3.622e-03    -2.406    -2.441    -0.035     22.87
+   HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
-   CO2             2.971e-04   2.974e-04    -3.527    -3.527     0.000     33.66
+   CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
-   CO3-2           5.766e-06   4.167e-06    -5.239    -5.380    -0.141     -6.29
+   CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
-   (CO2)2          9.408e-10   9.423e-10    -9.026    -9.026     0.001     67.31
+   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
   (CO2)2          9.509e-10   9.523e-10    -9.022    -9.021     0.001     67.31
 Ca            1.200e-03
-   Ca+2            1.152e-03   8.324e-04    -2.938    -3.080    -0.141    -18.31
+   Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
-   CaOH+           5.328e-09   4.901e-09    -8.273    -8.310    -0.036     (0)  
+   CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -0.036     (0)  
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
+   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
 Cl            2.000e-05
   Cl-             2.000e-05   1.838e-05    -4.699    -4.736    -0.037     17.40
-   FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
-   HCl             1.948e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
+   HCl             1.947e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
 Fe(2)         1.000e-06
-   Fe+2            7.297e-07   5.298e-07    -6.137    -6.276    -0.139    -23.20
+   Fe+2            7.288e-07   5.286e-07    -6.137    -6.277    -0.139    -23.19
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
-   FeOH+           1.965e-09   1.811e-09    -8.707    -8.742    -0.036     (0)  
+   FeOH+           1.962e-09   1.807e-09    -8.707    -8.743    -0.036     (0)  
-   FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
-   Fe(OH)2         1.369e-13   1.371e-13   -12.864   -12.863     0.001     (0)  
+   Fe(OH)2         1.366e-13   1.368e-13   -12.865   -12.864     0.001     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
-   Fe(OH)3-        1.678e-16   1.546e-16   -15.775   -15.811    -0.036     (0)  
+   Fe(OH)3-        1.674e-16   1.542e-16   -15.776   -15.812    -0.036     (0)  
 H(0)          1.316e-18
-   H2              6.579e-19   6.588e-19   -18.182   -18.181     0.001     28.63
+   H2              6.578e-19   6.588e-19   -18.182   -18.181     0.001     28.63
 K             2.000e-05
-   K+              1.999e-05   1.837e-05    -4.699    -4.736    -0.037      8.43
+   K+              1.995e-05   1.832e-05    -4.700    -4.737    -0.037      8.43
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
+   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
   KHCO3           2.302e-08   2.303e-08    -7.638    -7.638     0.000     40.92
 Mg            1.010e-03
-   Mg+2            9.648e-04   7.000e-04    -3.016    -3.155    -0.139    -21.10
+   Mg+2            9.647e-04   6.992e-04    -3.016    -3.155    -0.140    -21.10
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
-   MgOH+           2.321e-08   2.144e-08    -7.634    -7.669    -0.034     (0)  
+   MgOH+           2.319e-08   2.142e-08    -7.635    -7.669    -0.034     (0)  
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
+   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
 Na            2.000e-05
-   Na+             1.996e-05   1.838e-05    -4.700    -4.736    -0.036     -2.42
+   Na+             1.994e-05   1.835e-05    -4.700    -4.736    -0.036     -2.42
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
-   NaOH            1.899e-22   1.902e-22   -21.722   -21.721     0.001     (0)  
+   NaOH            1.896e-22   1.898e-22   -21.722   -21.722     0.001     (0)  
 O(0)          0.000e+00
   O2              0.000e+00   0.000e+00   -61.151   -61.151     0.001     28.94
 S(6)          1.600e-04
-   SO4-2           1.352e-04   9.734e-05    -3.869    -4.012    -0.143     11.93
+   SO4-2           1.350e-04   9.710e-05    -3.870    -4.013    -0.143     14.49
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
+   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
+   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
-   HSO4-           2.132e-10   1.961e-10    -9.671    -9.708    -0.036     38.92
+   HSO4-           2.127e-10   1.956e-10    -9.672    -9.709    -0.036     38.92
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
+   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -0.036     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -0.036     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(283 K,   1 atm)
-  Anhydrite        -2.97     -7.09   -4.12  CaSO4
+  Anhydrite        -2.96     -7.08   -4.12  CaSO4
-  Aragonite        -0.20     -8.46   -8.25  CaCO3
+  Aragonite        -0.19     -8.45   -8.25  CaCO3
-  Arcanite        -11.37    -13.48   -2.11  K2SO4
+  Arcanite        -11.38    -13.49   -2.11  K2SO4
-  Calcite          -0.06     -8.46   -8.40  CaCO3
+  Calcite          -0.05     -8.45   -8.40  CaCO3
-  CH2O            -33.73    -33.73    0.00  CH2O
+  CH2O            -33.72    -33.72    0.00  CH2O
-  CO2(g)           -2.26     -3.53   -1.27  CO2
+  CO2(g)           -2.26     -3.52   -1.27  CO2
-  Dolomite         -0.11    -16.99  -16.88  CaMg(CO3)2
+  Dolomite         -0.10    -16.98  -16.88  CaMg(CO3)2
-  Epsomite         -5.33     -7.17   -1.83  MgSO4:7H2O
+  Epsomite         -5.34     -7.17   -1.83  MgSO4:7H2O
-  Gypsum           -2.49     -7.09   -4.60  CaSO4:2H2O
+  Gypsum           -2.49     -7.08   -4.60  CaSO4:2H2O
  H2(g)           -15.13    -18.18   -3.05  H2
  H2O(g)           -1.91     -0.00    1.91  H2O
  Halite          -11.03     -9.47    1.56  NaCl
  Hexahydrite      -5.58     -7.17   -1.59  MgSO4:6H2O
  Kieserite        -5.85     -7.17   -1.32  MgSO4:H2O
  Melanterite      -7.88    -10.29   -2.41  FeSO4:7H2O
-  Mirabilite      -11.51    -13.48   -1.97  Na2SO4:10H2O
+  Mirabilite      -11.51    -13.49   -1.97  Na2SO4:10H2O
  O2(g)           -58.39    -61.15   -2.76  O2
-  Siderite         -0.86    -11.66  -10.79  FeCO3
+  Siderite         -0.86    -11.65  -10.79  FeCO3
  Sylvite          -9.47     -9.47    0.00  KCl
-  Thenardite      -13.25    -13.48   -0.23  Na2SO4
+  Thenardite      -13.26    -13.49   -0.23  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -253,138 +256,140 @@ Initial solution 2.	Mysse
                                       pH  =   6.610    
                                       pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 9924
+      Specific Conductance (µS/cm,  63°C)  = 10507
-                          Density (g/cm³)  =   0.98525
+                          Density (g/cm³)  =   0.98520
-                               Volume (L)  =   1.01937
+                               Volume (L)  =   1.01942
-                        Viscosity (mPa s)  =   0.45381
+                        Viscosity (mPa s)  =   0.45606
                        Activity of water  =   0.999
-                 Ionic strength (mol/kgw)  =   7.390e-02
+                 Ionic strength (mol/kgw)  =   7.101e-02
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   5.286e-03
+                 Total alkalinity (eq/kg)  =   5.294e-03
                       Total CO2 (mol/kg)  =   6.870e-03
                         Temperature (°C)  =  63.00
-                  Electrical balance (eq)  =   3.215e-03
+                  Electrical balance (eq)  =   3.207e-03
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.14
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.22
                               Iterations  =   8 (16 overall)
                                  Total H  = 1.110179e+02
-                                  Total O  = 5.560451e+01
+                                  Total O  = 5.560452e+01
 ---------------------------------Redox couples---------------------------------
 	Redox couple             pe  Eh (volts)
-	S(-2)/S(6)          -3.6464     -0.2432
+	S(-2)/S(6)          -3.6540     -0.2437
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             5.980e-07   4.607e-07    -6.223    -6.337    -0.113     -3.62
+   OH-             5.957e-07   4.608e-07    -6.225    -6.337    -0.112     -3.63
-   H+              2.965e-07   2.455e-07    -6.528    -6.610    -0.082      0.00
+   H+              2.959e-07   2.455e-07    -6.529    -6.610    -0.081      0.00
   H2O             5.551e+01   9.985e-01     1.744    -0.001     0.000     18.35
 C(4)          6.870e-03
-   HCO3-           4.610e-03   3.661e-03    -2.336    -2.436    -0.100     26.07
+   HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
-   CO2             1.753e-03   1.773e-03    -2.756    -2.751     0.005     36.36
+   CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
-   CO3-2           2.732e-06   1.086e-06    -5.563    -5.964    -0.401     -2.45
+   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
+   CO3-2           2.687e-06   1.082e-06    -5.571    -5.966    -0.395     -2.58
-   (CO2)2          1.558e-07   1.585e-07    -6.807    -6.800     0.007     72.72
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
+   (CO2)2          1.545e-07   1.571e-07    -6.811    -6.804     0.007     72.72
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
+   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
 Ca            1.128e-02
-   Ca+2            7.562e-03   3.022e-03    -2.121    -2.520    -0.398    -17.56
+   Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
-   CaOH+           2.600e-09   2.040e-09    -8.585    -8.690    -0.105     (0)  
+   CaOH+           2.712e-09   2.135e-09    -8.567    -8.671    -0.104     (0)  
 Cl            1.785e-02
-   Cl-             1.785e-02   1.382e-02    -1.748    -1.859    -0.111     18.29
+   Cl-             1.785e-02   1.388e-02    -1.748    -1.858    -0.109     18.29
-   HCl             8.590e-10   9.235e-10    -9.066    -9.035     0.031     (0)  
+   HCl             8.646e-10   9.269e-10    -9.063    -9.033     0.030     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
+   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
 Fe(2)         4.000e-07
-   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
-   Fe+2            5.993e-08   2.462e-08    -7.222    -7.609    -0.386    -19.94
+   Fe+2            5.995e-08   2.491e-08    -7.222    -7.604    -0.381    -19.95
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
+   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
+   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
+   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
-   FeOH+           4.978e-10   3.930e-10    -9.303    -9.406    -0.103     (0)  
+   FeOH+           5.020e-10   3.976e-10    -9.299    -9.401    -0.101     (0)  
-   Fe(OH)2         2.509e-13   2.552e-13   -12.601   -12.593     0.007     (0)  
+   Fe(OH)2         2.540e-13   2.582e-13   -12.595   -12.588     0.007     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
+   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
-   Fe(OH)3-        6.802e-17   5.370e-17   -16.167   -16.270    -0.103     (0)  
+   Fe(OH)3-        6.860e-17   5.434e-17   -16.164   -16.265    -0.101     (0)  
-H(0)          1.177e-09
+H(0)          1.219e-09
-   H2              5.885e-10   5.986e-10    -9.230    -9.223     0.007     28.58
+   H2              6.097e-10   6.197e-10    -9.215    -9.208     0.007     28.58
 K             2.540e-03
-   K+              2.503e-03   1.934e-03    -2.601    -2.714    -0.112     10.02
+   K+              2.339e-03   1.814e-03    -2.631    -2.741    -0.110     10.01
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
+   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
 Mg            4.540e-03
-   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
-   Mg+2            1.847e-03   7.643e-04    -2.733    -3.117    -0.383    -22.47
+   Mg+2            1.985e-03   8.301e-04    -2.702    -3.081    -0.379    -22.49
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
-   MgOH+           2.939e-07   2.368e-07    -6.532    -6.626    -0.094     (0)  
+   MgOH+           3.184e-07   2.572e-07    -6.497    -6.590    -0.093     (0)  
 Na            3.189e-02
-   Na+             3.123e-02   2.464e-02    -1.505    -1.608    -0.103      0.10
+   Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
-   NaOH            1.116e-18   1.135e-18   -17.952   -17.945     0.007     (0)  
+   NaOH            1.044e-18   1.062e-18   -17.981   -17.974     0.007     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.066   -63.058     0.007     32.51
+   O2              0.000e+00   0.000e+00   -63.096   -63.088     0.007     32.51
 S(-2)         2.600e-04
-   HS-             1.483e-04   1.143e-04    -3.829    -3.942    -0.113     21.39
+   HS-             1.480e-04   1.145e-04    -3.830    -3.941    -0.112     21.38
-   H2S             1.111e-04   1.130e-04    -3.954    -3.947     0.007     42.59
+   H2S             1.114e-04   1.132e-04    -3.953    -3.946     0.007     42.59
-   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
-   S-2             1.456e-09   5.657e-10    -8.837    -9.247    -0.411     (0)  
+   S-2             1.440e-09   5.668e-10    -8.842    -9.247    -0.405     (0)  
-   (H2S)2          1.345e-09   1.368e-09    -8.871    -8.864     0.007     27.88
+   (H2S)2          1.351e-09   1.373e-09    -8.869    -8.862     0.007     27.88
 S(6)          1.986e-02
-   SO4-2           1.320e-02   5.093e-03    -1.880    -2.293    -0.414     16.79
+   SO4-2           1.136e-02   4.443e-03    -1.945    -2.352    -0.408     23.91
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
-   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
+   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
-   HSO4-           3.953e-07   3.102e-07    -6.403    -6.508    -0.105     41.70
+   HSO4-           3.438e-07   2.706e-07    -6.464    -6.568    -0.104     41.70
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
+   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(336 K,   1 atm)
-  Anhydrite        -0.07     -4.81   -4.75  CaSO4
+  Anhydrite        -0.11     -4.85   -4.75  CaSO4
-  Aragonite         0.19     -8.48   -8.67  CaCO3
+  Aragonite         0.20     -8.47   -8.67  CaCO3
-  Arcanite         -6.17     -7.72   -1.55  K2SO4
+  Arcanite         -6.28     -7.84   -1.55  K2SO4
-  Calcite           0.44     -8.48   -8.92  CaCO3
+  Calcite           0.46     -8.47   -8.92  CaCO3
-  CH2O            -14.60    -14.60    0.00  CH2O
+  CH2O            -14.58    -14.58    0.00  CH2O
  CO2(g)           -0.95     -2.75   -1.80  CO2
-  Dolomite          0.49    -17.56  -18.06  CaMg(CO3)2
+  Dolomite          0.54    -17.51  -18.06  CaMg(CO3)2
-  Epsomite         -3.91     -5.41   -1.50  MgSO4:7H2O
+  Epsomite         -3.94     -5.44   -1.50  MgSO4:7H2O
-  FeS(ppt)         -1.03     -4.94   -3.92  FeS
+  FeS(ppt)         -1.02     -4.93   -3.92  FeS
-  Gypsum           -0.15     -4.81   -4.66  CaSO4:2H2O
+  Gypsum           -0.19     -4.85   -4.66  CaSO4:2H2O
-  H2(g)            -6.08     -9.22   -3.14  H2
+  H2(g)            -6.07     -9.21   -3.14  H2
  H2O(g)           -0.65     -0.00    0.65  H2O
  H2S(g)           -2.63    -10.55   -7.92  H2S
-  Halite           -5.06     -3.47    1.60  NaCl
+  Halite           -5.09     -3.50    1.60  NaCl
-  Hexahydrite      -3.90     -5.41   -1.51  MgSO4:6H2O
+  Hexahydrite      -3.92     -5.44   -1.51  MgSO4:6H2O
-  Kieserite        -4.09     -5.41   -1.32  MgSO4:H2O
+  Kieserite        -4.11     -5.43   -1.32  MgSO4:H2O
-  Mackinawite      -0.29     -4.94   -4.65  FeS
+  Mackinawite      -0.29     -4.93   -4.65  FeS
-  Melanterite      -8.05     -9.91   -1.85  FeSO4:7H2O
+  Melanterite      -8.11     -9.96   -1.85  FeSO4:7H2O
-  Mirabilite       -5.46     -5.52   -0.06  Na2SO4:10H2O
+  Mirabilite       -5.58     -5.63   -0.06  Na2SO4:10H2O
-  O2(g)           -59.99    -63.06   -3.07  O2
+  O2(g)           -60.02    -63.09   -3.07  O2
-  Pyrite            7.98     -9.57  -17.54  FeS2
+  Pyrite            7.97     -9.57  -17.54  FeS2
-  Siderite         -2.48    -13.57  -11.10  FeCO3
+  Siderite         -2.47    -13.57  -11.10  FeCO3
-  Sulfur           -2.11      1.98    4.09  S
+  Sulfur           -2.13      1.97    4.09  S
-  Sylvite          -4.57     -4.57    0.00  KCl
+  Sylvite          -4.60     -4.60    0.00  KCl
-  Thenardite       -5.02     -5.51   -0.49  Na2SO4
+  Thenardite       -5.14     -5.63   -0.49  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -399,7 +404,7 @@ Solution 1: Recharge number 3
                         Input          Delta    Input+Delta
             pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
           C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
             Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@ -423,17 +428,17 @@ Solution 2: Mysse
                         Input          Delta    Input+Delta
             pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
+     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
           C(4)      6.870e-03  +   0.000e+00  =   6.870e-03
             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
             Cl      1.785e-02  +   0.000e+00  =   1.785e-02
          Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
+           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
              K      2.540e-03  +   0.000e+00  =   2.540e-03
             Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
+             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
          S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
           S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@ -446,8 +451,8 @@ Solution 2: Mysse
 Isotopic composition of phases:
   13C Dolomite              3  +           0  =           3
    13C Calcite           -1.5  +           0  =        -1.5
-  34S Anhydrite           13.5  +   -0.715702  =     12.7843
+  34S Anhydrite           13.5  +    -0.70933  =     12.7907
-       13C CH2O            -25  +     3.93546  =    -21.0645
+       13C CH2O            -25  +     3.88835  =    -21.1116
     34S Pyrite            -22  +           2  =         -20
 Solution fractions:                   Minimum        Maximum
@ -455,24 +460,24 @@ Solution fractions:                   Minimum        Maximum
   Solution   2      1.000e+00      1.000e+00      1.000e+00
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      1.120e-02      1.022e-02      1.194e-02   CaMg(CO3)2                 (  1.06,  0.49)
+       Dolomite      1.120e-02      1.022e-02      1.195e-02   CaMg(CO3)2                 (  1.07,  0.54)
-        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.44)
+        Calcite     -2.404e-02     -2.597e-02     -2.112e-02   CaCO3                      (  0.47,  0.46)
-      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.07)
+      Anhydrite      2.292e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.34, -0.11)
-           CH2O      4.222e-03      2.482e-03      5.808e-03   CH2O                       (      ,      )
+           CH2O      4.214e-03      2.473e-03      5.798e-03   CH2O                       (      ,      )
-       Goethite      9.867e-04      5.146e-04      1.418e-03   FeOOH                      (      ,      )
+       Goethite      9.845e-04      5.123e-04      1.415e-03   FeOOH                      (      ,      )
-         Pyrite     -9.873e-04     -1.417e-03     -5.163e-04   FeS2                       (      ,      )
+         Pyrite     -9.851e-04     -1.414e-03     -5.140e-04   FeS2                       (      ,      )
-           MgX2     -7.665e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
+           MgX2     -7.669e-03     -8.595e-03     -6.972e-03   MgX2                       (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 Redox mole transfers:    
-          Fe(3)      9.867e-04
+          Fe(3)      9.845e-04
-           H(0)     -1.177e-09
+           H(0)     -1.219e-09
-          S(-2)     -2.235e-03
+          S(-2)     -2.230e-03
-Sum of residuals (epsilons in documentation):         2.313e+00
+Sum of residuals (epsilons in documentation):         2.315e+00
-Sum of delta/uncertainty limit:                       4.445e+00
+Sum of delta/uncertainty limit:                       4.435e+00
 Maximum fractional error in element concentration:    5.000e-02
 Model contains minimum number of phases.
@ -483,7 +488,7 @@ Solution 1: Recharge number 3
                         Input          Delta    Input+Delta
             pH      7.550e+00  +   0.000e+00  =   7.550e+00
-     Alkalinity      4.016e-03  +   1.063e-04  =   4.122e-03
+     Alkalinity      4.014e-03  +   1.077e-04  =   4.122e-03
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
           C(4)      4.300e-03  +   0.000e+00  =   4.300e-03
             Ca      1.200e-03  +   0.000e+00  =   1.200e-03
@ -507,17 +512,17 @@ Solution 2: Mysse
                         Input          Delta    Input+Delta
             pH      6.610e+00  +   0.000e+00  =   6.610e+00
-     Alkalinity      5.286e-03  +   0.000e+00  =   5.286e-03
+     Alkalinity      5.294e-03  +   0.000e+00  =   5.294e-03
          C(-4)      0.000e+00  +   0.000e+00  =   0.000e+00
-           C(4)      6.870e-03  +  -3.426e-04  =   6.527e-03
+           C(4)      6.870e-03  +  -3.383e-04  =   6.532e-03
             Ca      1.128e-02  +   0.000e+00  =   1.128e-02
             Cl      1.785e-02  +   0.000e+00  =   1.785e-02
          Fe(2)      4.000e-07  +   0.000e+00  =   4.000e-07
          Fe(3)      0.000e+00  +   0.000e+00  =   0.000e+00
-           H(0)      1.177e-09  +   0.000e+00  =   1.177e-09
+           H(0)      1.219e-09  +   0.000e+00  =   1.219e-09
              K      2.540e-03  +   0.000e+00  =   2.540e-03
             Mg      4.540e-03  +   0.000e+00  =   4.540e-03
-             Na      3.189e-02  +  -1.229e-03  =   3.066e-02
+             Na      3.189e-02  +  -1.221e-03  =   3.067e-02
           O(0)      0.000e+00  +   0.000e+00  =   0.000e+00
          S(-2)      2.600e-04  +   0.000e+00  =   2.600e-04
           S(6)      1.986e-02  +   9.930e-04  =   2.085e-02
@ -530,7 +535,7 @@ Solution 2: Mysse
 Isotopic composition of phases:
   13C Dolomite              3  +           2  =           5
    13C Calcite           -1.5  +          -1  =        -2.5
-  34S Anhydrite           13.5  +   -0.146069  =     13.3539
+  34S Anhydrite           13.5  +   -0.146689  =     13.3533
       13C CH2O            -25  +           5  =         -20
     34S Pyrite            -22  +           2  =         -20
@ -539,24 +544,24 @@ Solution fractions:                   Minimum        Maximum
   Solution   2      1.000e+00      1.000e+00      1.000e+00
 Phase mole transfers:                 Minimum        Maximum   Formula             (Approximate SI in solution 1, 2 at 336 K,   1 atm)
-       Dolomite      5.446e-03      4.995e-03      5.842e-03   CaMg(CO3)2                 (  1.06,  0.49)
+       Dolomite      5.447e-03      4.995e-03      5.843e-03   CaMg(CO3)2                 (  1.07,  0.54)
-        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.44)
+        Calcite     -1.215e-02     -1.336e-02     -1.066e-02   CaCO3                      (  0.47,  0.46)
-      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.07)
+      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.34, -0.11)
-           CH2O      3.488e-03      2.482e-03      4.301e-03   CH2O                       (      ,      )
+           CH2O      3.489e-03      2.473e-03      4.302e-03   CH2O                       (      ,      )
-       Goethite      7.909e-04      5.146e-04      1.016e-03   FeOOH                      (      ,      )
+       Goethite      7.911e-04      5.123e-04      1.016e-03   FeOOH                      (      ,      )
-         Pyrite     -7.915e-04     -1.015e-03     -5.163e-04   FeS2                       (      ,      )
+         Pyrite     -7.917e-04     -1.016e-03     -5.140e-04   FeS2                       (      ,      )
-   Ca.75Mg.25X2     -7.665e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+   Ca.75Mg.25X2     -7.669e-03     -8.595e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 Redox mole transfers:    
-          Fe(3)      7.909e-04
+          Fe(3)      7.911e-04
-           H(0)     -1.177e-09
+           H(0)     -1.219e-09
          S(-2)     -1.843e-03
-Sum of residuals (epsilons in documentation):         3.321e+00
+Sum of residuals (epsilons in documentation):         3.311e+00
-Sum of delta/uncertainty limit:                       7.370e+00
+Sum of delta/uncertainty limit:                       7.361e+00
 Maximum fractional error in element concentration:    5.000e-02
 Model contains minimum number of phases.
--- a/phreeqc3-examples/ex19.out
+++ b/phreeqc3-examples/ex19.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
--- a/phreeqc3-examples/ex19b.out
+++ b/phreeqc3-examples/ex19b.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
--- a/phreeqc3-examples/ex2.out
+++ b/phreeqc3-examples/ex2.out
--- a/phreeqc3-examples/ex2.sel
+++ b/phreeqc3-examples/ex2.sel
@ -1,53 +1,53 @@
         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	        temp	si_anhydrite	   si_gypsum	
           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	      25.000	   -999.9990	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     7.06605	     10.7446	      25.000	     -0.3045	      0.0000	
+           1	       react	           1	         -99	           0	           1	     7.06605	      10.745	      25.000	     -0.3045	      0.0000	
           1	       react	           1	         -99	           0	           2	      7.0524	     10.6757	      26.000	     -0.2935	      0.0000	
           1	       react	           1	         -99	           0	           3	     7.03885	     10.6068	      27.000	     -0.2825	      0.0000	
-           1	       react	           1	         -99	           0	           4	      7.0254	     10.5389	      28.000	     -0.2716	      0.0000	
+           1	       react	           1	         -99	           0	           4	      7.0254	     10.5392	      28.000	     -0.2716	      0.0000	
-           1	       react	           1	         -99	           0	           5	     7.01206	      10.472	      29.000	     -0.2608	      0.0000	
+           1	       react	           1	         -99	           0	           5	     7.01206	     10.4719	      29.000	     -0.2608	      0.0000	
           1	       react	           1	         -99	           0	           6	     6.99884	     10.4042	      30.000	     -0.2500	      0.0000	
-           1	       react	           1	         -99	           0	           7	     6.98574	     10.3381	      31.000	     -0.2392	      0.0000	
+           1	       react	           1	         -99	           0	           7	     6.98574	     10.3382	      31.000	     -0.2392	      0.0000	
           1	       react	           1	         -99	           0	           8	     6.97276	     10.2711	      32.000	     -0.2285	      0.0000	
           1	       react	           1	         -99	           0	           9	     6.95991	     10.2057	      33.000	     -0.2179	      0.0000	
-           1	       react	           1	         -99	           0	          10	     6.94718	     10.1398	      34.000	     -0.2073	      0.0000	
+           1	       react	           1	         -99	           0	          10	     6.94718	     10.1394	      34.000	     -0.2073	      0.0000	
-           1	       react	           1	         -99	           0	          11	     6.93459	     10.0744	      35.000	     -0.1967	      0.0000	
+           1	       react	           1	         -99	           0	          11	     6.93459	     10.0743	      35.000	     -0.1967	      0.0000	
-           1	       react	           1	         -99	           0	          12	     6.92213	     10.0096	      36.000	     -0.1862	      0.0000	
+           1	       react	           1	         -99	           0	          12	     6.92213	     10.0094	      36.000	     -0.1862	      0.0000	
-           1	       react	           1	         -99	           0	          13	     6.90981	    -1.77748	      37.000	     -0.1757	      0.0000	
+           1	       react	           1	         -99	           0	          13	     6.90981	    -1.77753	      37.000	     -0.1757	      0.0000	
-           1	       react	           1	         -99	           0	          14	     6.89762	     9.88087	      38.000	     -0.1653	      0.0000	
+           1	       react	           1	         -99	           0	          14	     6.89762	     9.88094	      38.000	     -0.1653	      0.0000	
           1	       react	           1	         -99	           0	          15	     6.88557	      9.8475	      39.000	     -0.1549	      0.0000	
-           1	       react	           1	         -99	           0	          16	     6.87366	     9.75454	      40.000	     -0.1445	      0.0000	
+           1	       react	           1	         -99	           0	          16	     6.87366	     9.75448	      40.000	     -0.1445	      0.0000	
-           1	       react	           1	         -99	           0	          17	     6.86189	      9.6907	      41.000	     -0.1342	      0.0000	
+           1	       react	           1	         -99	           0	          17	     6.86189	     9.69091	      41.000	     -0.1342	      0.0000	
           1	       react	           1	         -99	           0	          18	     6.85026	     9.62849	      42.000	     -0.1239	      0.0000	
-           1	       react	           1	         -99	           0	          19	     6.83878	     9.56563	      43.000	     -0.1137	      0.0000	
+           1	       react	           1	         -99	           0	          19	     6.83878	     9.56557	      43.000	     -0.1137	      0.0000	
-           1	       react	           1	         -99	           0	          20	     6.82743	     9.50339	      44.000	     -0.1035	      0.0000	
+           1	       react	           1	         -99	           0	          20	     6.82743	     9.50326	      44.000	     -0.1035	      0.0000	
-           1	       react	           1	         -99	           0	          21	     6.81623	      9.4423	      45.000	     -0.0934	      0.0000	
+           1	       react	           1	         -99	           0	          21	     6.81623	     9.44229	      45.000	     -0.0934	      0.0000	
-           1	       react	           1	         -99	           0	          22	     6.80517	     9.38059	      46.000	     -0.0833	      0.0000	
+           1	       react	           1	         -99	           0	          22	     6.80517	     9.38053	      46.000	     -0.0833	      0.0000	
-           1	       react	           1	         -99	           0	          23	     6.79425	     9.31892	      47.000	     -0.0732	      0.0000	
+           1	       react	           1	         -99	           0	          23	     6.79425	     9.31897	      47.000	     -0.0732	      0.0000	
-           1	       react	           1	         -99	           0	          24	     6.78347	     9.28758	      48.000	     -0.0632	      0.0000	
+           1	       react	           1	         -99	           0	          24	     6.78347	     9.21452	      48.000	     -0.0632	      0.0000	
-           1	       react	           1	         -99	           0	          25	     6.77284	     9.19657	      49.000	     -0.0532	      0.0000	
+           1	       react	           1	         -99	           0	          25	     6.77284	     9.19666	      49.000	     -0.0532	      0.0000	
-           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65497	      50.000	     -0.0432	      0.0000	
+           1	       react	           1	         -99	           0	          26	     6.76235	    -1.65493	      50.000	     -0.0432	      0.0000	
-           1	       react	           1	         -99	           0	          27	       6.752	     9.07753	      51.000	     -0.0333	      0.0000	
+           1	       react	           1	         -99	           0	          27	       6.752	     -2.0958	      51.000	     -0.0333	      0.0000	
-           1	       react	           1	         -99	           0	          28	      6.7418	     9.04685	      52.000	     -0.0234	      0.0000	
+           1	       react	           1	         -99	           0	          28	      6.7418	     9.04692	      52.000	     -0.0234	      0.0000	
-           1	       react	           1	         -99	           0	          29	     6.73173	     8.91536	      53.000	     -0.0136	      0.0000	
+           1	       react	           1	         -99	           0	          29	     6.73173	     8.91531	      53.000	     -0.0136	      0.0000	
-           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62166	      54.000	     -0.0038	      0.0000	
+           1	       react	           1	         -99	           0	          30	     6.72181	    -1.62167	      54.000	     -0.0038	      0.0000	
-           1	       react	           1	         -99	           0	          31	     6.71125	     8.83248	      55.000	      0.0000	     -0.0060	
+           1	       react	           1	         -99	           0	          31	     6.71125	      8.8323	      55.000	      0.0000	     -0.0060	
-           1	       react	           1	         -99	           0	          32	     6.70039	      8.7747	      56.000	      0.0000	     -0.0157	
+           1	       react	           1	         -99	           0	          32	     6.70039	     8.80527	      56.000	      0.0000	     -0.0157	
-           1	       react	           1	         -99	           0	          33	     6.68965	     8.71845	      57.000	      0.0000	     -0.0254	
+           1	       react	           1	         -99	           0	          33	     6.68965	     8.74835	      57.000	      0.0000	     -0.0254	
-           1	       react	           1	         -99	           0	          34	     6.67903	     8.66099	      58.000	      0.0000	     -0.0350	
+           1	       react	           1	         -99	           0	          34	     6.67903	     8.66106	      58.000	      0.0000	     -0.0350	
-           1	       react	           1	         -99	           0	          35	     6.66853	     8.60479	      59.000	      0.0000	     -0.0446	
+           1	       react	           1	         -99	           0	          35	     6.66853	     8.60472	      59.000	      0.0000	     -0.0446	
-           1	       react	           1	         -99	           0	          36	     6.65815	     8.54826	      60.000	      0.0000	     -0.0542	
+           1	       react	           1	         -99	           0	          36	     6.65815	     8.54858	      60.000	      0.0000	     -0.0542	
-           1	       react	           1	         -99	           0	          37	     6.64789	      8.4935	      61.000	      0.0000	     -0.0638	
+           1	       react	           1	         -99	           0	          37	     6.64789	     8.49291	      61.000	      0.0000	     -0.0638	
-           1	       react	           1	         -99	           0	          38	     6.63774	     8.43683	      62.000	      0.0000	     -0.0733	
+           1	       react	           1	         -99	           0	          38	     6.63774	      8.4911	      62.000	      0.0000	     -0.0733	
-           1	       react	           1	         -99	           0	          39	     6.62771	     8.38286	      63.000	      0.0000	     -0.0828	
+           1	       react	           1	         -99	           0	          39	     6.62771	     8.38287	      63.000	      0.0000	     -0.0828	
           1	       react	           1	         -99	           0	          40	      6.6178	     8.32762	      64.000	      0.0000	     -0.0922	
-           1	       react	           1	         -99	           0	          41	       6.608	     8.27289	      65.000	      0.0000	     -0.1016	
+           1	       react	           1	         -99	           0	          41	       6.608	     8.27306	      65.000	      0.0000	     -0.1016	
           1	       react	           1	         -99	           0	          42	     6.59833	     8.21823	      66.000	      0.0000	     -0.1110	
           1	       react	           1	         -99	           0	          43	     6.58876	     8.16425	      67.000	      0.0000	     -0.1204	
-           1	       react	           1	         -99	           0	          44	     6.57931	     8.10992	      68.000	      0.0000	     -0.1297	
+           1	       react	           1	         -99	           0	          44	     6.57931	     8.11019	      68.000	      0.0000	     -0.1297	
-           1	       react	           1	         -99	           0	          45	     6.56998	     8.05651	      69.000	      0.0000	     -0.1390	
+           1	       react	           1	         -99	           0	          45	     6.56998	      8.0567	      69.000	      0.0000	     -0.1390	
           1	       react	           1	         -99	           0	          46	     6.56075	     8.00299	      70.000	      0.0000	     -0.1483	
-           1	       react	           1	         -99	           0	          47	     6.55165	     7.94963	      71.000	      0.0000	     -0.1575	
+           1	       react	           1	         -99	           0	          47	     6.55165	     7.94953	      71.000	      0.0000	     -0.1575	
-           1	       react	           1	         -99	           0	          48	     6.54265	     7.92563	      72.000	      0.0000	     -0.1667	
+           1	       react	           1	         -99	           0	          48	     6.54265	     7.92562	      72.000	      0.0000	     -0.1667	
-           1	       react	           1	         -99	           0	          49	     6.53376	     7.87284	      73.000	      0.0000	     -0.1758	
+           1	       react	           1	         -99	           0	          49	     6.53376	      7.8729	      73.000	      0.0000	     -0.1758	
-           1	       react	           1	         -99	           0	          50	     6.52499	     7.79021	      74.000	      0.0000	     -0.1850	
+           1	       react	           1	         -99	           0	          50	     6.52499	     7.79009	      74.000	      0.0000	     -0.1850	
-           1	       react	           1	         -99	           0	          51	     6.51633	     7.73768	      75.000	      0.0000	     -0.1941	
+           1	       react	           1	         -99	           0	          51	     6.51633	     7.73789	      75.000	      0.0000	     -0.1941	
--- a/phreeqc3-examples/ex20a.out
+++ b/phreeqc3-examples/ex20a.out
@ -217,8 +217,8 @@ Calcite                                     2.54e-07
            Isotope Ratio	       Ratio	    Input Units
-     R(D)                	 1.55760e-04	    -1.3101e-11  permil    
+     R(D)                	 1.55760e-04	    -6.6613e-13  permil    
-     R(18O)              	 2.00520e-03	    -3.9447e-07  permil    
+     R(18O)              	 2.00520e-03	    -3.9446e-07  permil    
     R(13C)              	 1.11802e-02	    -0.00026756  permil    
     R(D) H2O(l)         	 1.55760e-04	      1.138e-05  permil    
     R(18O) H2O(l)       	 2.00520e-03	    -3.9132e-05  permil    
@ -249,15 +249,15 @@ Alpha D OH-/H2O(l)                          0.23812         -1435         -1435
 Alpha 18O OH-/H2O(l)                        0.96293       -37.777       -37.777
 Alpha D H3O+/H2O(l)                          1.0417         40.82         40.82
 Alpha 18O H3O+/H2O(l)                        1.0231         22.86         22.86
-Alpha D H2(aq)/H2O(l)                             1    5.7732e-12             0
+Alpha D H2(aq)/H2O(l)                             1   -2.2204e-12             0
 Alpha 18O CO2(aq)/H2O(l)                     1.0421        41.223        41.223
-Alpha D HCO3-/H2O(l)                              1    2.2555e-09             0
+Alpha D HCO3-/H2O(l)                              1    2.2549e-09             0
-Alpha 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha 18O HCO3-/H2O(l)                            1   -2.1094e-12             0
 Alpha 13C HCO3-/CO2(aq)                      1.0087        8.6622        8.6622
-Alpha 18O CO3-2/H2O(l)                            1   -1.5554e-09             0
+Alpha 18O CO3-2/H2O(l)                            1   -1.5561e-09             0
 Alpha 13C CO3-2/CO2(aq)                      1.0073        7.2261        7.2261
-Alpha D CH4(aq)/H2O(l)                            1   -3.7507e-09             0
+Alpha D CH4(aq)/H2O(l)                            1   -3.7301e-09             0
-Alpha 13C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha 13C CH4(aq)/CO2(aq)                         1   -1.8874e-12             0
 Alpha 18O Calcite/H2O(l)                     1.0288        28.383        28.383
 Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   1.667e-13
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  64
+                               Iterations  =  94
                                  Total H  = 1.109971e+02
                                  Total O  = 5.540110e+01
@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq)                    1.0107        10.641        10.641
   OH-             1.661e-06   1.575e-06    -5.780    -5.803    -0.023     (0)  
   H3O+            6.648e-09   6.328e-09    -8.177    -8.199    -0.021      0.00
   H2O             5.556e+01   9.977e-01     1.745    -0.001     0.000     18.07
-C(-4)         2.777e-27
+C(-4)         2.760e-27
-   CH4             2.775e-27   2.777e-27   -26.557   -26.556     0.000     (0)  
+   CH4             2.758e-27   2.759e-27   -26.559   -26.559     0.000     (0)  
-   CH3D            1.729e-30   1.730e-30   -29.762   -29.762     0.000     (0)  
+   CH3D            1.718e-30   1.719e-30   -29.765   -29.765     0.000     (0)  
 C(4)          1.984e-03
   HCO3-           1.916e-03   1.817e-03    -2.718    -2.741    -0.023     (0)  
   CO2             2.597e-05   2.598e-05    -4.586    -4.585     0.000     (0)  
   CO3-2           1.661e-05   1.344e-05    -4.780    -4.872    -0.092     (0)  
   CaHCO3+         5.917e-06   5.618e-06    -5.228    -5.250    -0.023     (0)  
   CaCO3           5.466e-06   5.469e-06    -5.262    -5.262     0.000     (0)  
   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
   NaCO3-          3.463e-07   3.284e-07    -6.461    -6.484    -0.023     (0)  
   DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
@ -315,14 +315,14 @@ C(4)          1.984e-03
   CO2[18O]-2      9.993e-08   8.086e-08    -7.000    -7.092    -0.092     (0)  
   CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
   CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   HCO[18O]2-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
   HC[18O]2O-      7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
   HC[18O]O[18O]-   7.705e-09   7.307e-09    -8.113    -8.136    -0.023     (0)  
   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
   NaHCO2[18O]     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
   NaHCO[18O]O     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
   NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 Ca            3.098e-04
   Ca+2            2.982e-04   2.422e-04    -3.525    -3.616    -0.090     (0)  
@ -332,21 +332,21 @@ Ca            3.098e-04
   Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
   CaCO2[18O]      3.288e-08   3.290e-08    -7.483    -7.483     0.000     (0)  
   CaHCO2[18O]+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHC[18O]O2+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaHCO[18O]O+    1.186e-08   1.126e-08    -7.926    -7.948    -0.023     (0)  
   CaDCO3+         9.216e-10   8.750e-10    -9.035    -9.058    -0.023     (0)  
   Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
-D(0)          5.656e-19
+D(0)          5.647e-19
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
+   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
-   D2              4.404e-23   4.406e-23   -22.356   -22.356     0.000     (0)  
+   D2              4.397e-23   4.399e-23   -22.357   -22.357     0.000     (0)  
 D(1)          1.734e-02
   HDO             1.731e-02   3.108e-04    -1.762    -3.507    -1.746     (0)  
   HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
   D2O             1.348e-06   2.421e-08    -5.870    -7.616    -1.746     (0)  
   DCO3-           2.985e-07   2.831e-07    -6.525    -6.548    -0.023     (0)  
-H(0)          3.632e-15
+H(0)          3.626e-15
-   H2              1.815e-15   1.816e-15   -14.741   -14.741     0.000     (0)  
+   H2              1.812e-15   1.813e-15   -14.742   -14.742     0.000     (0)  
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
+   HD              5.646e-19   5.649e-19   -18.248   -18.248     0.000     (0)  
 Na            1.385e-03
   Na+             1.383e-03   1.312e-03    -2.859    -2.882    -0.023     (0)  
   NaHCO3          1.340e-06   1.341e-06    -5.873    -5.873     0.000     (0)  
@ -358,11 +358,11 @@ Na            1.385e-03
   NaHC[18O]O2     2.687e-09   2.689e-09    -8.571    -8.570     0.000     (0)  
   NaCO2[18O]-     2.083e-09   1.976e-09    -8.681    -8.704    -0.023     (0)  
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -62.901   -62.900     0.000     (0)  
+   O2              0.000e+00   0.000e+00   -62.899   -62.899     0.000     (0)  
-   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-[13C](-4)     3.079e-29
+[13C](-4)     3.059e-29
-   [13C]H4         3.077e-29   3.078e-29   -28.512   -28.512     0.000     (0)  
+   [13C]H4         3.057e-29   3.059e-29   -28.515   -28.514     0.000     (0)  
-   [13C]H3D        1.917e-32   1.918e-32   -31.717   -31.717     0.000     (0)  
+   [13C]H3D        1.905e-32   1.906e-32   -31.720   -31.720     0.000     (0)  
 [13C](4)      2.218e-05
   H[13C]O3-       2.143e-05   2.032e-05    -4.669    -4.692    -0.023     (0)  
   [13C]O2         2.878e-07   2.880e-07    -6.541    -6.541     0.000     (0)  
@ -370,20 +370,20 @@ O(0)          0.000e+00
   CaH[13C]O3+     6.616e-08   6.281e-08    -7.179    -7.202    -0.023     (0)  
   Ca[13C]O3       6.104e-08   6.107e-08    -7.214    -7.214     0.000     (0)  
   H[13C]O2[18O]-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
   H[13C]O[18O]O-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
   H[13C][18O]O2-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
   H[13C]O[18O]O-   4.296e-08   4.075e-08    -7.367    -7.390    -0.023     (0)  
   NaH[13C]O3      1.499e-08   1.499e-08    -7.824    -7.824     0.000     (0)  
   Na[13C]O3-      3.866e-09   3.667e-09    -8.413    -8.436    -0.023     (0)  
   D[13C]O3-       3.337e-09   3.165e-09    -8.477    -8.500    -0.023     (0)  
   [13C]O[18O]     1.203e-09   1.204e-09    -8.920    -8.920     0.000     (0)  
   [13C]O2[18O]-2   1.116e-09   9.028e-10    -8.952    -9.044    -0.092     (0)  
   Ca[13C]O2[18O]   3.672e-10   3.674e-10    -9.435    -9.435     0.000     (0)  
   CaH[13C]O2[18O]+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
   CaH[13C][18O]O2+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
-   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
+   CaH[13C]O[18O]O+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
   CaH[13C]O2[18O]+   1.327e-10   1.260e-10    -9.877    -9.900    -0.023     (0)  
   H[13C][18O]2O-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
   H[13C][18O]O[18O]-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
   H[13C]O[18O]2-   8.615e-11   8.171e-11   -10.065   -10.088    -0.023     (0)  
   NaH[13C]O2[18O]   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
   NaH[13C]O[18O]O   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
   NaH[13C][18O]O2   3.005e-11   3.007e-11   -10.522   -10.522     0.000     (0)  
@ -392,11 +392,11 @@ O(0)          0.000e+00
   H2[18O]         1.114e-01   2.001e-03    -0.953    -2.699    -1.746     (0)  
   HD[18O]         3.470e-05   6.233e-07    -4.460    -6.205    -1.746     (0)  
   HCO2[18O]-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HC[18O]O2-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
   HCO[18O]O-      3.842e-06   3.644e-06    -5.415    -5.438    -0.023     (0)  
 [18O](0)      0.000e+00
-   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
+   O[18O]          0.000e+00   0.000e+00   -65.296   -65.296     0.000     (0)  
-   [18O]2          0.000e+00   0.000e+00   -68.296   -68.296     0.000     (0)  
+   [18O]2          0.000e+00   0.000e+00   -68.295   -68.295     0.000     (0)  
 ------------------------------Saturation indices-------------------------------
@ -407,10 +407,10 @@ O(0)          0.000e+00
  [13C]H2D2(g)    -32.49    -36.13   -3.64  [13C]H2D2
  [13C]H3D(g)     -28.86    -32.32   -3.46  [13C]H3D
  [13C]H4(g)      -25.65    -28.51   -2.86  [13C]H4
-  [13C]HD3(g)     -36.47    -39.93   -3.46  [13C]HD3
+  [13C]HD3(g)     -36.48    -39.94   -3.46  [13C]HD3
  [13C]O2(g)       -5.07     -6.54   -1.47  [13C]O2
  [13C]O[18O](g)   -7.45     -9.24   -1.79  [13C]O[18O]
-  [18O]2(g)       -66.01    -68.30   -2.29  [18O]2
+  [18O]2(g)       -66.00    -68.29   -2.29  [18O]2
  C[18O]2(g)       -8.48     -9.98   -1.50  C[18O]2
  Ca[13C][18O]3(s) -10.01     -1.86    8.16  Ca[13C][18O]3
  Ca[13C]O2[18O](s)  -4.17      3.54    7.71  Ca[13C]O2[18O]
@ -421,8 +421,8 @@ O(0)          0.000e+00
  CaCO[18O]2(s)    -4.90      2.80    7.70  CaCO[18O]2
  Calcite          -0.01     -8.49   -8.48  CaCO3
  CD4(g)          -38.93    -41.79   -2.86  CD4
-  CH2D2(g)        -30.53    -34.17   -3.64  CH2D2
+  CH2D2(g)        -30.54    -34.17   -3.64  CH2D2
-  CH3D(g)         -26.90    -30.36   -3.46  CH3D
+  CH3D(g)         -26.90    -30.37   -3.46  CH3D
  CH4(g)          -23.70    -26.56   -2.86  CH4
  CHD3(g)         -34.52    -37.98   -3.46  CHD3
  CO2(g)           -3.12     -4.59   -1.47  CO2
@ -437,7 +437,7 @@ O(0)          0.000e+00
  HD[18O](g)       -7.75     -6.51    1.25  HD[18O]
  HDO(g)           -5.05     -3.81    1.24  HDO
  O2(g)           -60.01    -62.90   -2.89  O2
-  O[18O](g)       -62.71    -65.60   -2.89  O[18O]
+  O[18O](g)       -62.70    -65.60   -2.89  O[18O]
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
--- a/phreeqc3-examples/ex20b.out
+++ b/phreeqc3-examples/ex20b.out
--- a/phreeqc3-examples/ex21
+++ b/phreeqc3-examples/ex21
@ -1,6 +1,9 @@
 #DATABASE ../database/phreeqc.dat
 TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
 # NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values)
 KNOBS; -tol 1e-16; -diagonal_scale true
 KNOBS; -tol 1e-16
 SOLUTION_MASTER_SPECIES
 # element   species   alk gfw_formula element_gfw
  Hto       Hto       0.0   20        20
@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES
  Cl_tr     Cl_tr-    0.0   36        36
  Cs        Cs+       0.0  132.905   132.905
 SOLUTION_SPECIES
-  Hto = Hto;        log_k 0; -gamma 1e6 0;     -dw 2.236e-9
+# start with finding tortuosity from HTO
-  # Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23
+  Hto = Hto;        log_k 0; -gamma 1e5   0;   -dw 2.3e-9  0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
-  # Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55
+# estimate f_free and f_DL_charge, increase tortuosity
-  # Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23
+  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
-# adapted for the harmonic mean calc's in version 3.4.2
+# use erm_ddl to fit Na
-  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6
+  Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3 
-  Cl_tr- = Cl_tr-;  log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72
+# use interlayer diffusion to fit Cs
-  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6
+  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3
 SURFACE_MASTER_SPECIES
  Su_fes Su_fes-   # Frayed Edge Sites
  Su_ii Su_ii-     # Type II sites of intermediate strength
@ -49,7 +52,7 @@ SOLUTION 3 tracer solution
  pH 7.6; pe 14 O2(g) -1.0; temp 23
  Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
  Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
-# uncomment tracer concentrations and kg water 1 by 1...
+# uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different)
  Hto 1.14e-6;   -water 0.2
 # Cl_tr 2.505e-2; -water 0.502
 # Cs 1; Na_tr 1.87e-7; -water 1.02
@ -78,8 +81,10 @@ USER_PUNCH
 130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
 # 140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
 # adapted for the harmonic mean calc's in version 3.4.2
-140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
+140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
 150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 151  correct_$  = ' false'
 # 152  correct_$ =  ' true' # if 'true' correct the co-ion concentrations in the Donnan volume
 160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@ -105,16 +110,15 @@ USER_PUNCH
 360  nfilt1 = 1               # number of cells in filter 1
 370  nfilt2 = 1               # number of cells in filter 2
 380  nclay = 11               # number of clay cells
-390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
+390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
-400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
+400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
-410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+# 400  f_free = 0.2 : f_DL_charge = 0.5  # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
 410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 420  G_clay = por_clay^tort_n # geometrical factor
-430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
+430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
-# 440  G_IL = 700               # geometrical factor for clay interlayers
+440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
 # adapted for the harmonic mean calc's in version 3.4.2
 440  G_IL = 1300               # geometrical factor for clay interlayers
 450  punch_time = 60 * 60 * 6 # punch time / seconds
-460  profile$ = 'true'        # 'true' or 'false' for c/x profile visualization
+460  profile$ = 'false'        # 'true' or 'false' for c/x profile visualization
 470  IF nfilt1 = 0 THEN thickn_filter1 = 0
 480  IF nfilt2 = 0 THEN thickn_filter2 = 0
@ -165,7 +169,7 @@ USER_PUNCH
 900    punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
 910    punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
 920    punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
-930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
+930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
 940    punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
 950    punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
 960    r1 = r1 + x
--- a/phreeqc3-examples/ex21.out
+++ b/phreeqc3-examples/ex21.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -22,6 +23,7 @@ Reading input data for simulation 1.
 	TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
 	KNOBS
 	 tolerance 1e-16
 	 diagonal_scale true
 	SOLUTION_MASTER_SPECIES
 	  Hto       Hto       0.0   20        20
 	  Na_tr     Na_tr+    0.0   22        22
@ -30,22 +32,22 @@ Reading input data for simulation 1.
 	SOLUTION_SPECIES
 	  Hto = Hto
 	        log_k 0
-	 gamma 1e6 0
+	 gamma 1e5   0
-	     dw 2.236e-9
+	   dw 2.3e-9  0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
 	  Na_tr+ = Na_tr+
 	  log_k 0
 	 gamma 4.0 0.075
 	 dw 1.33e-9
 	 erm_ddl 1.6
 	  Cl_tr- = Cl_tr-
 	  log_k 0
 	 gamma 3.5 0.015
-	 dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72
+	 dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
 	  Na_tr+ = Na_tr+
 	  log_k 0
 	 gamma 4.0 0.075
 	 dw 1.33e-9 0 0 0 0 0 0.5 
 	 erm_ddl 1.3 
 	  Cs+ = Cs+
 	        log_k 0
 	 gamma 3.5 0.015
-	 dw 2.07e-9
+	 dw 2.07e-9 0 0 0 0 0 0.5 
-	 erm_ddl 1.6
+	 erm_ddl 1.3
 	SURFACE_MASTER_SPECIES
 	  Su_fes Su_fes-   # Frayed Edge Sites
 	  Su_ii Su_ii-     # Type II sites of intermediate strength
@ -107,7 +109,7 @@ Initial solution 0.	column with only cell 1, two boundary solutions 0 and 2.
                                       pH  =   7.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 123
+      Specific Conductance (µS/cm,  25°C)  = 122
                          Density (g/cm³)  =   0.99708
                               Volume (L)  =   1.00298
                        Viscosity (mPa s)  =   0.89026
@ -197,8 +199,9 @@ Reading input data for simulation 2.
 	110  thickn_clay = r_ext - r_int # clay thickness / m
 	120  por_clay = 0.159
 	130  rho_b_eps = 2.7 * (1 - por_clay) / por_clay  # clay bulk density / porosity / (kg/L)
-	140  CEC = 0.09 * rho_b_eps   # CEC / (eq/L porewater)
+	140  CEC = 0.12 * rho_b_eps   # CEC / (eq/L porewater)
 	150  A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
 	151  correct_$  = ' false'
 	160  DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
 	170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
 	180  READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
@ -216,14 +219,14 @@ Reading input data for simulation 2.
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
-	390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
+	390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
-	400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
+	400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
-	410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+	410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 	420  G_clay = por_clay^tort_n # geometrical factor
-	430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
+	430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
-	440  G_IL = 1300               # geometrical factor for clay interlayers
+	440  G_IL = 1300               # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
 	450  punch_time = 60 * 60 * 6 # punch time / seconds
-	460  profile$ = 'true'        # 'true' or 'false' for c/x profile visualization
+	460  profile$ = 'false'        # 'true' or 'false' for c/x profile visualization
 	470  IF nfilt1 = 0 THEN thickn_filter1 = 0
 	480  IF nfilt2 = 0 THEN thickn_filter2 = 0
 	490  IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE      IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
@ -264,7 +267,7 @@ Reading input data for simulation 2.
 	900    punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
 	910    punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
 	920    punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
-	930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por))
+	930    IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
 	940    punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
 	950    punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
 	960    r1 = r1 + x
@ -433,12 +436,12 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                       pH  =   7.600    
                                       pe  =  13.120      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  23°C)  = 28957
+      Specific Conductance (µS/cm,  23°C)  = 29068
                          Density (g/cm³)  =   1.01168
-                               Volume (L)  =   0.20146
+                               Volume (L)  =   0.20147
-                        Viscosity (mPa s)  =   0.96825
+                        Viscosity (mPa s)  =   0.96935
                        Activity of water  =   0.990
-                 Ionic strength (mol/kgw)  =   3.653e-01
+                 Ionic strength (mol/kgw)  =   3.633e-01
                       Mass of water (kg)  =   2.000e-01
                    Total carbon (mol/kg)  =   4.811e-04
                       Total CO2 (mol/kg)  =   4.811e-04
@ -454,92 +457,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             5.191e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
+   OH-             5.188e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
-   H+              3.238e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
+   H+              3.237e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
   H2O             5.551e+01   9.899e-01     1.744    -0.004     0.000     18.06
 C(4)          4.811e-04
-   HCO3-           3.809e-04   2.707e-04    -3.419    -3.568    -0.148     25.73
+   HCO3-           3.911e-04   2.781e-04    -3.408    -3.556    -0.148     25.30
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
+   CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
-   CO2             1.499e-05   1.585e-05    -4.824    -4.800     0.024     34.33
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
-   CO3-2           1.901e-06   4.849e-07    -5.721    -6.314    -0.593     -1.67
+   CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
+   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
-   (CO2)2          3.964e-12   4.312e-12   -11.402   -11.365     0.037     68.67
+   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
   (CO2)2          4.185e-12   4.551e-12   -11.378   -11.342     0.036     68.67
 Ca            2.580e-02
-   Ca+2            2.384e-02   6.616e-03    -1.623    -2.179    -0.557    -17.02
+   Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
-   CaOH+           5.916e-08   4.327e-08    -7.228    -7.364    -0.136     (0)  
+   CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -0.136     (0)  
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Cl            3.000e-01
-   Cl-             3.000e-01   2.017e-01    -0.523    -0.695    -0.172     18.53
+   Cl-             3.000e-01   2.018e-01    -0.523    -0.695    -0.172     18.53
-   HCl             1.235e-09   1.767e-09    -8.908    -8.753     0.155     (0)  
+   HCl             1.239e-09   1.768e-09    -8.907    -8.752     0.155     (0)  
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -44.617   -44.580     0.037     28.61
+   H2              0.000e+00   0.000e+00   -44.617   -44.580     0.036     28.61
 Hto           1.140e-09
   Hto             1.140e-09   1.140e-09    -8.943    -8.943     0.000     (0)  
 K             1.610e-03
-   K+              1.595e-03   1.064e-03    -2.797    -2.973    -0.176      9.40
+   K+              1.584e-03   1.057e-03    -2.800    -2.976    -0.176      9.40
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
+   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
 Mg            1.690e-02
-   Mg+2            1.509e-02   4.612e-03    -1.821    -2.336    -0.515    -20.64
+   Mg+2            1.548e-02   4.737e-03    -1.810    -2.325    -0.514    -20.64
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
-   MgOH+           7.495e-07   5.502e-07    -6.125    -6.259    -0.134     (0)  
+   MgOH+           7.694e-07   5.651e-07    -6.114    -6.248    -0.134     (0)  
 Na            2.400e-01
-   Na+             2.374e-01   1.721e-01    -0.624    -0.764    -0.140     -0.85
+   Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
-   NaOH            5.408e-18   5.883e-18   -17.267   -17.230     0.037     (0)  
+   NaOH            5.351e-18   5.818e-18   -17.272   -17.235     0.036     (0)  
-O(0)          2.437e-04
+O(0)          2.438e-04
-   O2              1.218e-04   1.325e-04    -3.914    -3.878     0.037     30.24
+   O2              1.219e-04   1.325e-04    -3.914    -3.878     0.036     30.24
 S(6)          1.410e-02
-   SO4-2           7.729e-03   1.805e-03    -2.112    -2.743    -0.632     16.64
+   SO4-2           5.877e-03   1.376e-03    -2.231    -2.862    -0.631     32.29
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
+   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
-   HSO4-           5.771e-09   4.222e-09    -8.239    -8.374    -0.136     40.64
+   HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   CaHSO4+         3.568e-10   2.610e-10    -9.448    -9.583    -0.136     (0)  
 Sr            5.050e-04
-   Sr+2            4.637e-04   1.285e-04    -3.334    -3.891    -0.557    -16.73
+   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
+   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
-   SrOH+           3.705e-10   2.598e-10    -9.431    -9.585    -0.154     (0)  
+   SrOH+           3.780e-10   2.652e-10    -9.422    -9.576    -0.154     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(296 K,   1 atm)
-  Anhydrite        -0.67     -4.92   -4.26  CaSO4
+  Anhydrite        -0.78     -5.03   -4.26  CaSO4
-  Aragonite        -0.17     -8.49   -8.32  CaCO3
+  Aragonite        -0.15     -8.47   -8.32  CaCO3
-  Arcanite         -6.78     -8.69   -1.91  K2SO4
+  Arcanite         -6.91     -8.81   -1.91  K2SO4
-  Calcite          -0.03     -8.49   -8.47  CaCO3
+  Calcite          -0.01     -8.47   -8.47  CaCO3
-  Celestite         0.01     -6.63   -6.65  SrSO4
+  Celestite        -0.10     -6.74   -6.65  SrSO4
-  CO2(g)           -3.36     -4.80   -1.44  CO2
+  CO2(g)           -3.34     -4.79   -1.44  CO2
-  Dolomite         -0.09    -17.14  -17.05  CaMg(CO3)2
+  Dolomite         -0.05    -17.10  -17.05  CaMg(CO3)2
-  Epsomite         -3.36     -5.11   -1.75  MgSO4:7H2O
+  Epsomite         -3.47     -5.22   -1.75  MgSO4:7H2O
-  Gypsum           -0.35     -4.93   -4.58  CaSO4:2H2O
+  Gypsum           -0.46     -5.04   -4.58  CaSO4:2H2O
  H2(g)           -41.48    -44.58   -3.10  H2
  H2O(g)           -1.56     -0.00    1.55  H2O
  Halite           -3.03     -1.46    1.57  NaCl
-  Hexahydrite      -3.54     -5.11   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.64     -5.21   -1.57  MgSO4:6H2O
-  Kieserite        -3.91     -5.08   -1.17  MgSO4:H2O
+  Kieserite        -4.02     -5.19   -1.17  MgSO4:H2O
-  Mirabilite       -2.99     -4.32   -1.33  Na2SO4:10H2O
+  Mirabilite       -3.12     -4.44   -1.33  Na2SO4:10H2O
  O2(g)            -1.00     -3.88   -2.88  O2	 Pressure   0.1 atm, phi 1.000
-  Strontianite     -0.94    -10.21   -9.27  SrCO3
+  Strontianite     -0.92    -10.18   -9.27  SrCO3
  Sylvite          -4.56     -3.67    0.89  KCl
-  Thenardite       -3.98     -4.27   -0.29  Na2SO4
+  Thenardite       -4.11     -4.40   -0.29  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -574,7 +579,7 @@ Reading input data for simulation 3.
 	 Fe(2) 0.0
 	 Alkalinity 0.476
 	SOLUTION 5
-	 water   7.7322e-05	
+	 water   7.2695e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -589,15 +594,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 5
 	 equilibrate 5
-	 Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
+	 Su_ 5.4363e-04  5.2840e+05   6.6087e-04	
 	 Su_ii 7.4371e-06	
 	 Su_fes 6.9841e-07	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 5
 	 equilibrate 5
-	 X 4.6718e-04
+	 X 5.8893e-04
 	SOLUTION 6
-	 water   9.5113e-05	
+	 water   8.9423e-05	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -612,15 +617,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 6
 	 equilibrate 6
-	 Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
+	 Su_ 6.6871e-04  5.2840e+05   8.1293e-04	
 	 Su_ii 9.1484e-06	
 	 Su_fes 8.5911e-07	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 6
 	 equilibrate 6
-	 X 5.7468e-04
+	 X 7.2444e-04
 	SOLUTION 7
-	 water   1.1291e-04	
+	 water   1.0615e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -635,15 +640,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 7
 	 equilibrate 7
-	 Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
+	 Su_ 7.9380e-04  5.2840e+05   9.6500e-04	
 	 Su_ii 1.0860e-05	
 	 Su_fes 1.0198e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 7
 	 equilibrate 7
-	 X 6.8218e-04
+	 X 8.5995e-04
 	SOLUTION 8
-	 water   1.3070e-04	
+	 water   1.2288e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -658,15 +663,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 8
 	 equilibrate 8
-	 Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
+	 Su_ 9.1889e-04  5.2840e+05   1.1171e-03	
 	 Su_ii 1.2571e-05	
 	 Su_fes 1.1805e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 8
 	 equilibrate 8
-	 X 7.8967e-04
+	 X 9.9547e-04
 	SOLUTION 9
-	 water   1.4849e-04	
+	 water   1.3960e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -681,15 +686,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 9
 	 equilibrate 9
-	 Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
+	 Su_ 1.0440e-03  5.2840e+05   1.2691e-03	
 	 Su_ii 1.4282e-05	
 	 Su_fes 1.3412e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 9
 	 equilibrate 9
-	 X 8.9717e-04
+	 X 1.1310e-03
 	SOLUTION 10
-	 water   1.6628e-04	
+	 water   1.5633e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -704,15 +709,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 10
 	 equilibrate 10
-	 Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
+	 Su_ 1.1691e-03  5.2840e+05   1.4212e-03	
 	 Su_ii 1.5994e-05	
 	 Su_fes 1.5019e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 10
 	 equilibrate 10
-	 X 1.0047e-03
+	 X 1.2665e-03
 	SOLUTION 11
-	 water   1.8407e-04	
+	 water   1.7306e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -727,15 +732,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 11
 	 equilibrate 11
-	 Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
+	 Su_ 1.2942e-03  5.2840e+05   1.5733e-03	
 	 Su_ii 1.7705e-05	
 	 Su_fes 1.6626e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 11
 	 equilibrate 11
-	 X 1.1122e-03
+	 X 1.4020e-03
 	SOLUTION 12
-	 water   2.0186e-04	
+	 water   1.8979e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -750,15 +755,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 12
 	 equilibrate 12
-	 Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
+	 Su_ 1.4192e-03  5.2840e+05   1.7253e-03	
 	 Su_ii 1.9416e-05	
 	 Su_fes 1.8233e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 12
 	 equilibrate 12
-	 X 1.2197e-03
+	 X 1.5375e-03
 	SOLUTION 13
-	 water   2.1966e-04	
+	 water   2.0651e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -773,15 +778,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 13
 	 equilibrate 13
-	 Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
+	 Su_ 1.5443e-03  5.2840e+05   1.8774e-03	
 	 Su_ii 2.1127e-05	
 	 Su_fes 1.9840e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 13
 	 equilibrate 13
-	 X 1.3272e-03
+	 X 1.6730e-03
 	SOLUTION 14
-	 water   2.3745e-04	
+	 water   2.2324e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -796,15 +801,15 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 14
 	 equilibrate 14
-	 Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
+	 Su_ 1.6694e-03  5.2840e+05   2.0295e-03	
 	 Su_ii 2.2839e-05	
 	 Su_fes 2.1448e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 14
 	 equilibrate 14
-	 X 1.4347e-03
+	 X 1.8085e-03
 	SOLUTION 15
-	 water   2.5524e-04	
+	 water   2.3997e-04	
 	 pH 7.6
 	 pe 14 O2(g) -1.0
 	 temp 23
@ -819,13 +824,13 @@ Reading input data for simulation 3.
 	 Alkalinity 0.476	
 	SURFACE 15
 	 equilibrate 15
-	 Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
+	 Su_ 1.7945e-03  5.2840e+05   2.1815e-03	
 	 Su_ii 2.4550e-05	
 	 Su_fes 2.3055e-06	
-	 donnan 1.6711e-09	
+	 donnan 1.6843e-09 viscosity calc correct  false	
 	EXCHANGE 15
 	 equilibrate 15
-	 X 1.5422e-03
+	 X 1.9441e-03
 	SOLUTION 16
 	 water   5.0266e-03	
 	 pH 7.6
@ -874,29 +879,29 @@ Reading input data for simulation 3.
 	MIX 3
 	           4  6.6932e-04	
 	MIX 4
-	           5  1.9640e-04	
+	           5  1.9357e-04	
 	MIX 5
-	           6  1.5725e-04	
+	           6  1.5439e-04	
 	MIX 6
-	           7  1.8971e-04	
+	           7  1.8625e-04	
 	MIX 7
-	           8  2.2216e-04	
+	           8  2.1811e-04	
 	MIX 8
-	           9  2.5461e-04	
+	           9  2.4997e-04	
 	MIX 9
-	          10  2.8706e-04	
+	          10  2.8183e-04	
 	MIX 10
-	          11  3.1951e-04	
+	          11  3.1369e-04	
 	MIX 11
-	          12  3.5196e-04	
+	          12  3.4555e-04	
 	MIX 12
-	          13  3.8441e-04	
+	          13  3.7741e-04	
 	MIX 13
-	          14  4.1686e-04	
+	          14  4.0927e-04	
 	MIX 14
-	          15  4.4931e-04	
+	          15  4.4113e-04	
 	MIX 15
-	          16  7.7653e-04	
+	          16  7.6509e-04	
 	MIX 16
 	          17  4.2533e-03	        
 	END	  
@ -908,8 +913,8 @@ Reading input data for simulation 3.
 	 bcond 1 2
 	 stagnant 15	
 	 timest   1.5429e+03	
-	 multi_d true   2.5000e-09  1.5900e-01 0.0 9.9000e-01	
+	 multi_d true   2.5000e-09  1.5900e-01 0.0 1	
-	 interlayer_d false 0.001 0.0 1300	
+	 interlayer_d true 0.001 0.0 1300	
 	 punch_frequency 14
 	 punch_cells 17	
 	USER_GRAPH 1 Example 21
@ -933,240 +938,4 @@ WARNING:
 Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 WARNING: Maximum iterations exceeded, 100
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying smaller step size, pe step size 10, 5 ... 
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying reduced tolerance 1e-17 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying increased tolerance 1e-15 ...
 WARNING: Maximum iterations exceeded, 200
 WARNING: Numerical method failed with this set of convergence parameters.
 WARNING: Trying diagonal scaling ...
 	TRANSPORT	 
 	 shifts 0	
 	 punch_frequency 2
 	 punch_cells 3-17	
 	USER_GRAPH 1
 WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 -detach	
 	USER_GRAPH 5 Example 21
 	 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
 	 -axis_scale x_axis 0 2.2220e+01	
 	 -axis_scale y_axis 0 1.2e-9	
 	 -axis_scale sy_axis 0 1.2e-9	
 	 -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"	
 	 -headings Hto_free Hto_tot	
 	 -plot_concentration_vs x	
 	 -initial_solutions true	
 	 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)	
 	 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60	
 	 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03	
 	 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03	
 	 50 GOTO 200	
 	 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03	
 	 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90	
 	 80 GOTO 200	
 	 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03	
 	 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03	
 	 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03	
 	 200 y1 = TOT("Hto")	
 	 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus	
 	 220 IF cell_no = 3 THEN put(y1, 15)	
 	 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
 	 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
 	 250 REM y2 = y2 / 1.4281e+01# conc / kg solid	
 	 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
 	 270 IF (cell_no > 6) THEN GOTO 400	
 	 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None	
 	 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None	
 	 300 put(0, 15)	
 	 400 put(xval, 14)	        
 	END	
 WARNING: 
 Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns...
 	END
--- a/phreeqc3-examples/ex22.out
+++ b/phreeqc3-examples/ex22.out
--- a/phreeqc3-examples/ex2b.out
+++ b/phreeqc3-examples/ex2b.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
--- a/phreeqc3-examples/ex3.out
+++ b/phreeqc3-examples/ex3.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -103,62 +104,62 @@ Using pure phase assemblage 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-CO2(g)           -2.00    -3.47     -1.47    1.000e+01   9.998e+00  -1.976e-03
+CO2(g)           -2.00    -3.47     -1.47    1.000e+01   9.998e+00  -1.953e-03
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-03
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.623e-03
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
-	C                 3.622e-03   3.621e-03
+	C                 3.576e-03   3.576e-03
-	Ca                1.645e-03   1.645e-03
+	Ca                1.623e-03   1.623e-03
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.297      Charge balance
+                                       pH  =   7.295      Charge balance
-                                       pe  =  -1.575      Adjusted to redox equilibrium
+                                       pe  =  -1.573      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 304
+      Specific Conductance (µS/cm,  25°C)  = 307
                          Density (g/cm³)  =   0.99726
                               Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89187
+                        Viscosity (mPa s)  =   0.89219
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   4.826e-03
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.291e-03
+                 Total alkalinity (eq/kg)  =   3.245e-03
-                       Total CO2 (mol/kg)  =   3.622e-03
+                       Total CO2 (mol/kg)  =   3.576e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.217e-09
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =  17
                                  Total H  = 1.110124e+02
-                                  Total O  = 5.551511e+01
+                                  Total O  = 5.551499e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             2.162e-07   2.005e-07    -6.665    -6.698    -0.033     -4.07
+   OH-             2.154e-07   1.998e-07    -6.667    -6.699    -0.033     -4.07
-   H+              5.402e-08   5.048e-08    -7.267    -7.297    -0.029      0.00
+   H+              5.421e-08   5.066e-08    -7.266    -7.295    -0.029      0.00
   H2O             5.551e+01   9.999e-01     1.744    -0.000     0.000     18.07
-C(-4)         1.404e-25
+C(-4)         1.394e-25
-   CH4             1.404e-25   1.406e-25   -24.853   -24.852     0.000     35.46
+   CH4             1.394e-25   1.396e-25   -24.856   -24.855     0.000     35.46
-C(4)          3.622e-03
+C(4)          3.576e-03
-   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.60
+   HCO3-           3.212e-03   2.987e-03    -2.493    -2.525    -0.032     24.62
   CO2             3.400e-04   3.403e-04    -3.469    -3.468     0.000     34.43
-   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
   CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CO3-2           3.723e-06   2.785e-06    -5.429    -5.555    -0.126     -3.91
+   CO3-2           3.697e-06   2.765e-06    -5.432    -5.558    -0.126     -3.79
   (CO2)2          2.123e-09   2.125e-09    -8.673    -8.673     0.000     68.87
-Ca            1.645e-03
+Ca            1.623e-03
-   Ca+2            1.591e-03   1.189e-03    -2.798    -2.925    -0.126    -18.02
+   Ca+2            1.602e-03   1.198e-03    -2.795    -2.922    -0.126    -18.02
-   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+   CaHCO3+         1.483e-05   1.380e-05    -4.829    -4.860    -0.031    122.67
   CaCO3           5.557e-06   5.563e-06    -5.255    -5.255     0.000    -14.60
-   CaOH+           4.212e-09   3.909e-09    -8.376    -8.408    -0.032     (0)  
+   CaOH+           4.227e-09   3.923e-09    -8.374    -8.406    -0.032     (0)  
-H(0)          5.093e-15
+H(0)          5.084e-15
-   H2              2.547e-15   2.549e-15   -14.594   -14.594     0.000     28.61
+   H2              2.542e-15   2.545e-15   -14.595   -14.594     0.000     28.61
 O(0)          0.000e+00
-   O2              0.000e+00   0.000e+00   -63.193   -63.193     0.000     30.40
+   O2              0.000e+00   0.000e+00   -63.192   -63.191     0.000     30.40
 ------------------------------Saturation indices-------------------------------
@ -166,7 +167,7 @@ O(0)          0.000e+00
  Aragonite        -0.14     -8.48   -8.34  CaCO3
  Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)          -22.05    -24.85   -2.80  CH4
+  CH4(g)          -22.05    -24.86   -2.80  CH4
  CO2(g)           -2.00     -3.47   -1.47  CO2	 Pressure   0.0 atm, phi 1.000
  H2(g)           -11.49    -14.59   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
@ -228,15 +229,15 @@ Initial solution 2.	Seawater
                                       pH  =   8.220    
                                       pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
+      Specific Conductance (µS/cm,  25°C)  = 52856
-                          Density (g/cm³)  =   1.02327
+                          Density (g/cm³)  =   1.02328
-                               Volume (L)  =   1.01279
+                               Volume (L)  =   1.01278
-                        Viscosity (mPa s)  =   0.95702
+                        Viscosity (mPa s)  =   0.96029
                        Activity of water  =   0.981
-                 Ionic strength (mol/kgw)  =   6.741e-01
+                 Ionic strength (mol/kgw)  =   6.704e-01
                       Mass of water (kg)  =   1.000e+00
-                    Total carbon (mol/kg)  =   2.240e-03
+                    Total carbon (mol/kg)  =   2.238e-03
-                       Total CO2 (mol/kg)  =   2.240e-03
+                       Total CO2 (mol/kg)  =   2.238e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   7.967e-04
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
@ -249,90 +250,92 @@ Initial solution 2.	Seawater
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             2.705e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
-   H+              7.983e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
-   H2O             5.551e+01   9.806e-01     1.744    -0.009     0.000     18.07
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
-C(4)          2.240e-03
+C(4)          2.238e-03
-   HCO3-           1.572e-03   1.062e-03    -2.803    -2.974    -0.170     26.61
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.982    -0.170     25.99
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
+   CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
-   CO3-2           3.973e-05   8.264e-06    -4.401    -5.083    -0.682     -0.40
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
-   (CO2)2          3.382e-12   3.950e-12   -11.471   -11.403     0.067     68.87
+   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
   (CO2)2          3.254e-12   3.798e-12   -11.488   -11.420     0.067     68.87
 Ca            1.066e-02
-   Ca+2            9.706e-03   2.427e-03    -2.013    -2.615    -0.602    -16.70
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Cl            5.657e-01
-   Cl-             5.657e-01   3.568e-01    -0.247    -0.448    -0.200     18.79
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
-H(0)          5.516e-37
+H(0)          5.521e-37
-   H2              2.758e-37   3.221e-37   -36.559   -36.492     0.067     28.61
+   H2              2.760e-37   3.221e-37   -36.559   -36.492     0.067     28.61
 K             1.058e-02
-   K+              1.043e-02   6.501e-03    -1.982    -2.187    -0.205      9.66
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
   KHCO3           2.970e-06   3.013e-06    -5.527    -5.521     0.006     41.03
 Mg            5.507e-02
-   Mg+2            4.811e-02   1.389e-02    -1.318    -1.857    -0.540    -20.41
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   MgOH+           1.205e-05   8.493e-06    -4.919    -5.071    -0.152     (0)  
 Na            4.854e-01
-   Na+             4.769e-01   3.422e-01    -0.322    -0.466    -0.144     -0.50
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
+   NaOH            4.773e-17   5.570e-17   -16.321   -16.254     0.067     (0)  
-O(0)          6.616e-20
+O(0)          6.622e-20
-   O2              3.308e-20   3.863e-20   -19.480   -19.413     0.067     30.40
+   O2              3.311e-20   3.864e-20   -19.480   -19.413     0.067     30.40
 S(6)          2.926e-02
-   SO4-2           1.307e-02   2.378e-03    -1.884    -2.624    -0.740     17.77
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
 Si            7.382e-05
-   H4SiO4          7.061e-05   8.247e-05    -4.151    -4.084     0.067     52.08
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -0.96     -5.24   -4.28  CaSO4
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
-  Aragonite         0.64     -7.70   -8.34  CaCO3
+  Aragonite         0.64     -7.69   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Calcite           0.79     -7.69   -8.48  CaCO3
  Chalcedony       -0.52     -4.07   -3.55  SiO2
-  Chrysotile        3.37     35.57   32.20  Mg3Si2O5(OH)4
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -3.37     -4.83   -1.47  CO2
+  CO2(g)           -3.37     -4.84   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
+  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
-  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
+  Gypsum           -0.80     -5.38   -4.58  CaSO4:2H2O
  H2(g)           -33.39    -36.49   -3.10  H2
  H2O(g)           -1.51     -0.01    1.50  H2O
-  Halite           -2.48     -0.91    1.57  NaCl
+  Halite           -2.49     -0.92    1.57  NaCl
-  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
  O2(g)           -16.52    -19.41   -2.89  O2
  Quartz           -0.09     -4.07   -3.98  SiO2
-  Sepiolite         1.16     16.92   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
+  Sylvite          -3.54     -2.64    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
+  Thenardite       -3.41     -3.71   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -374,8 +377,8 @@ Mixture 1.
 	Elements           Molality       Moles
-	C                 3.207e-03   3.207e-03
+	C                 3.175e-03   3.175e-03
-	Ca                4.350e-03   4.350e-03
+	Ca                4.334e-03   4.334e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@ -385,123 +388,125 @@ Mixture 1.
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.332      Charge balance
+                                       pH  =   7.327      Charge balance
-                                       pe  =  10.251      Adjusted to redox equilibrium
+                                       pe  =  10.559      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18410
+      Specific Conductance (µS/cm,  25°C)  = 18310
                          Density (g/cm³)  =   1.00526
-                               Volume (L)  =   1.00580
+                               Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91134
+                        Viscosity (mPa s)  =   0.91373
                        Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.085e-01
+                 Ionic strength (mol/kgw)  =   2.068e-01
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.026e-03
+                 Total alkalinity (eq/kg)  =   2.994e-03
-                       Total CO2 (mol/kg)  =   3.207e-03
+                       Total CO2 (mol/kg)  =   3.175e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
-                               Iterations  =  14
+                               Iterations  =  16
                                  Total H  = 1.110131e+02
-                                  Total O  = 5.554965e+01
+                                  Total O  = 5.554957e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             3.070e-07   2.160e-07    -6.513    -6.666    -0.153     -3.48
+   OH-             3.031e-07   2.134e-07    -6.518    -6.671    -0.152     -3.48
-   H+              5.852e-08   4.658e-08    -7.233    -7.332    -0.099      0.00
+   H+              5.921e-08   4.715e-08    -7.228    -7.327    -0.099      0.00
   H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -119.973  -119.952     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.395  -122.374     0.021     35.46
-C(4)          3.207e-03
+C(4)          3.175e-03
-   HCO3-           2.657e-03   1.976e-03    -2.576    -2.704    -0.129     25.45
+   HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
-   CO2             2.017e-04   2.082e-04    -3.695    -3.682     0.014     34.43
+   CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
-   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
-   CO3-2           6.506e-06   1.989e-06    -5.187    -5.701    -0.515     -2.16
+   CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
-   (CO2)2          7.580e-10   7.953e-10    -9.120    -9.099     0.021     68.87
+   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
-Ca            4.350e-03
+   (CO2)2          7.531e-10   7.898e-10    -9.123    -9.102     0.021     68.87
-   Ca+2            3.970e-03   1.262e-03    -2.401    -2.899    -0.498    -17.20
+Ca            4.334e-03
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
+   Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
-   CaOH+           6.000e-09   4.469e-09    -8.222    -8.350    -0.128     (0)  
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   CaOH+           6.063e-09   4.517e-09    -8.217    -8.345    -0.128     (0)  
   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.917    -0.147     18.47
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
-   HCl             1.582e-09   1.940e-09    -8.801    -8.712     0.089     (0)  
+   HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
-H(0)          9.199e-39
+H(0)          2.284e-39
-   H2              4.600e-39   4.826e-39   -38.337   -38.316     0.021     28.61
+   H2              1.142e-39   1.198e-39   -38.942   -38.922     0.021     28.61
 K             3.173e-03
-   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.450e-02   4.926e-03    -1.839    -2.307    -0.469    -20.91
+   Mg+2            1.488e-02   5.065e-03    -1.827    -2.295    -0.468    -20.91
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
-   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
-   MgOH+           5.008e-07   3.817e-07    -6.300    -6.418    -0.118     (0)  
+   MgOH+           5.085e-07   3.878e-07    -6.294    -6.411    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
+   Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
-   NaOH            2.217e-18   2.326e-18   -17.654   -17.633     0.021     (0)  
+   NaOH            2.166e-18   2.272e-18   -17.664   -17.644     0.021     (0)  
-O(0)          3.372e-16
+O(0)          5.475e-15
-   O2              1.686e-16   1.769e-16   -15.773   -15.752     0.021     30.40
+   O2              2.738e-15   2.871e-15   -14.563   -14.542     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.991  -117.144    -0.153     21.00
+   HS-             0.000e+00   0.000e+00  -119.519  -119.672    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -117.555  -117.534     0.021     36.27
+   H2S             0.000e+00   0.000e+00  -120.077  -120.056     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -122.198  -122.730    -0.532     (0)  
+   S-2             0.000e+00   0.000e+00  -124.732  -125.263    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -236.368  -236.347     0.021     30.09
+   (H2S)2          0.000e+00   0.000e+00  -241.412  -241.391     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.416e-03   1.560e-03    -2.266    -2.807    -0.541     16.39
+   SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
+   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
-   HSO4-           9.484e-09   7.063e-09    -8.023    -8.151    -0.128     40.66
+   HSO4-           7.416e-09   5.526e-09    -8.130    -8.258    -0.128     40.66
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   CaHSO4+         1.151e-10   8.576e-11    -9.939   -10.067    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.205e-05   2.313e-05    -4.657    -4.636     0.021     52.08
+   H4SiO4          2.205e-05   2.312e-05    -4.657    -4.636     0.021     52.08
-   H3SiO4-         1.024e-07   7.322e-08    -6.990    -7.135    -0.146     28.37
+   H3SiO4-         1.010e-07   7.231e-08    -6.996    -7.141    -0.145     28.37
-   H2SiO4-2        3.497e-13   1.069e-13   -12.456   -12.971    -0.515     (0)  
+   H2SiO4-2        3.404e-13   1.043e-13   -12.468   -12.982    -0.514     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -1.43     -5.71   -4.28  CaSO4
+  Anhydrite        -1.53     -5.81   -4.28  CaSO4
-  Aragonite        -0.26     -8.60   -8.34  CaCO3
+  Aragonite        -0.27     -8.60   -8.34  CaCO3
-  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Arcanite         -6.35     -8.23   -1.88  K2SO4
  Calcite          -0.12     -8.60   -8.48  CaCO3
-  CH4(g)         -117.15   -119.95   -2.80  CH4
+  CH4(g)         -119.57   -122.37   -2.80  CH4
  Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -4.41     27.79   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -4.40     27.80   32.20  Mg3Si2O5(OH)4
  CO2(g)           -2.21     -3.68   -1.47  CO2
  Dolomite          0.47    -16.61  -17.08  CaMg(CO3)2
-  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
-  Gypsum           -1.13     -5.71   -4.58  CaSO4:2H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -35.22    -38.32   -3.10  H2
+  H2(g)           -35.82    -38.92   -3.10  H2
  H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -116.54   -124.48   -7.94  H2S
+  H2S(g)         -119.06   -127.00   -7.94  H2S
  Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -12.86    -15.75   -2.89  O2
+  O2(g)           -11.65    -14.54   -2.89  O2
  Quartz           -0.65     -4.63   -3.98  SiO2
  Sepiolite        -4.95     10.81   15.76  Mg2Si3O7.5OH:3H2O
  Sepiolite(d)     -7.85     10.81   18.66  Mg2Si3O7.5OH:3H2O
  SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -87.25    -82.37    4.88  S
+  Sulfur          -89.17    -84.28    4.88  S
  Sylvite          -4.47     -3.57    0.90  KCl
  Talc             -2.86     18.54   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.44     -4.74   -0.30  Na2SO4
+  Thenardite       -4.56     -4.86   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -540,141 +545,143 @@ Using pure phase assemblage 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.538e-02
+Calcite           0.00    -8.48     -8.48    1.000e+01   9.985e+00  -1.541e-02
-Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.764e-03
+Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.786e-03
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
-	C                 3.056e-03   3.056e-03
+	C                 3.016e-03   3.016e-03
 	Ca                1.196e-02   1.196e-02
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
-	Mg                8.756e-03   8.756e-03
+	Mg                8.734e-03   8.734e-03
 	Na                1.456e-01   1.456e-01
 	S                 8.777e-03   8.777e-03
 	Si                2.215e-05   2.215e-05
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.057      Charge balance
+                                       pH  =   7.047      Charge balance
-                                       pe  =  10.649      Adjusted to redox equilibrium
+                                       pe  =  10.927      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18495
+      Specific Conductance (µS/cm,  25°C)  = 18479
                          Density (g/cm³)  =   1.00533
                               Volume (L)  =   1.00583
-                        Viscosity (mPa s)  =   0.91039
+                        Viscosity (mPa s)  =   0.91249
                        Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.089e-01
+                 Ionic strength (mol/kgw)  =   2.071e-01
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   2.723e-03
+                 Total alkalinity (eq/kg)  =   2.677e-03
-                       Total CO2 (mol/kg)  =   3.056e-03
+                       Total CO2 (mol/kg)  =   3.016e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                               Iterations  =   5
                                  Total H  = 1.110131e+02
-                                  Total O  = 5.554920e+01
+                                  Total O  = 5.554910e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             1.631e-07   1.147e-07    -6.788    -6.940    -0.153     -3.48
+   OH-             1.593e-07   1.121e-07    -6.798    -6.950    -0.152     -3.48
-   H+              1.102e-07   8.770e-08    -6.958    -7.057    -0.099      0.00
+   H+              1.127e-07   8.972e-08    -6.948    -7.047    -0.099      0.00
   H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -120.722  -120.701     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -122.863  -122.842     0.021     35.46
-C(4)          3.056e-03
+C(4)          3.016e-03
-   HCO3-           2.405e-03   1.788e-03    -2.619    -2.748    -0.129     25.45
+   HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
-   CO2             3.436e-04   3.547e-04    -3.464    -3.450     0.014     34.43
+   CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CO3-2           3.130e-06   9.562e-07    -5.505    -6.019    -0.515     -2.15
+   CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
-   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   (CO2)2          2.201e-09   2.309e-09    -8.657    -8.637     0.021     68.87
+   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
   (CO2)2          2.285e-09   2.397e-09    -8.641    -8.620     0.021     68.87
 Ca            1.196e-02
-   Ca+2            1.090e-02   3.463e-03    -1.962    -2.461    -0.498    -17.20
+   Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaOH+           8.748e-09   6.515e-09    -8.058    -8.186    -0.128     (0)  
+   CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -0.128     (0)  
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
-   HCl             2.976e-09   3.652e-09    -8.526    -8.437     0.089     (0)  
+   HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
-H(0)          5.232e-39
+H(0)          1.519e-39
-   H2              2.616e-39   2.745e-39   -38.582   -38.561     0.021     28.61
+   H2              7.594e-40   7.965e-40   -39.120   -39.099     0.021     28.61
 K             3.173e-03
-   K+              3.151e-03   2.232e-03    -2.502    -2.651    -0.150      9.35
+   K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
-Mg            8.756e-03
+   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
-   Mg+2            7.661e-03   2.602e-03    -2.116    -2.585    -0.469    -20.91
+Mg            8.734e-03
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
+   Mg+2            7.855e-03   2.674e-03    -2.105    -2.573    -0.468    -20.91
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
-   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
-   MgOH+           1.405e-07   1.071e-07    -6.852    -6.970    -0.118     (0)  
+   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
   MgOH+           1.410e-07   1.076e-07    -6.851    -6.968    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.443e-01   1.076e-01    -0.841    -0.968    -0.127     -0.92
+   Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
-   NaOH            1.177e-18   1.235e-18   -17.929   -17.908     0.021     (0)  
+   NaOH            1.138e-18   1.193e-18   -17.944   -17.923     0.021     (0)  
-O(0)          1.042e-15
+O(0)          1.238e-14
-   O2              5.211e-16   5.468e-16   -15.283   -15.262     0.021     30.40
+   O2              6.191e-15   6.493e-15   -14.208   -14.188     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.682  -117.834    -0.153     21.00
+   HS-             0.000e+00   0.000e+00  -119.936  -120.089    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -117.971  -117.950     0.021     36.27
+   H2S             0.000e+00   0.000e+00  -120.215  -120.194     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.163  -123.695    -0.533     (0)  
+   S-2             0.000e+00   0.000e+00  -125.428  -125.960    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -237.199  -237.178     0.021     30.09
+   (H2S)2          0.000e+00   0.000e+00  -241.688  -241.667     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.613e-03   1.615e-03    -2.251    -2.792    -0.541     16.39
+   SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
-   HSO4-           1.849e-08   1.377e-08    -7.733    -7.861    -0.128     40.66
+   HSO4-           1.451e-08   1.081e-08    -7.838    -7.966    -0.128     40.66
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+   CaHSO4+         6.206e-10   4.624e-10    -9.207    -9.335    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.209e-05   2.318e-05    -4.656    -4.635     0.021     52.08
+   H4SiO4          2.209e-05   2.317e-05    -4.656    -4.635     0.021     52.08
-   H3SiO4-         5.450e-08   3.897e-08    -7.264    -7.409    -0.146     28.38
+   H3SiO4-         5.321e-08   3.808e-08    -7.274    -7.419    -0.145     28.37
-   H2SiO4-2        9.894e-14   3.023e-14   -13.005   -13.520    -0.515     (0)  
+   H2SiO4-2        9.424e-14   2.887e-14   -13.026   -13.540    -0.514     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -0.97     -5.25   -4.28  CaSO4
+  Anhydrite        -1.08     -5.36   -4.28  CaSO4
  Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.21     -8.09   -1.88  K2SO4
+  Arcanite         -6.34     -8.22   -1.88  K2SO4
  Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -117.90   -120.70   -2.80  CH4
+  CH4(g)         -120.04   -122.84   -2.80  CH4
  Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.89     25.32   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -6.91     25.29   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -1.98     -3.45   -1.47  CO2
+  CO2(g)           -1.97     -3.44   -1.47  CO2
  Dolomite          0.00    -17.08  -17.08  CaMg(CO3)2
-  Epsomite         -3.66     -5.39   -1.74  MgSO4:7H2O
+  Epsomite         -3.76     -5.50   -1.74  MgSO4:7H2O
-  Gypsum           -0.68     -5.26   -4.58  CaSO4:2H2O
+  Gypsum           -0.78     -5.36   -4.58  CaSO4:2H2O
-  H2(g)           -35.46    -38.56   -3.10  H2
+  H2(g)           -36.00    -39.10   -3.10  H2
  H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -116.96   -124.89   -7.94  H2S
+  H2S(g)         -119.20   -127.14   -7.94  H2S
  Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.83     -5.39   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
-  Kieserite        -4.22     -5.38   -1.16  MgSO4:H2O
+  Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
-  Mirabilite       -3.51     -4.75   -1.24  Na2SO4:10H2O
+  Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
-  O2(g)           -12.37    -15.26   -2.89  O2
+  O2(g)           -11.30    -14.19   -2.89  O2
  Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -6.60      9.16   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -6.62      9.14   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -9.50      9.16   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -9.52      9.14   18.66  Mg2Si3O7.5OH:3H2O
  SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -87.42    -82.54    4.88  S
+  Sulfur          -89.13    -84.25    4.88  S
  Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -5.34     16.06   21.40  Mg3Si4O10(OH)2
+  Talc             -5.36     16.03   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.43     -4.73   -0.30  Na2SO4
+  Thenardite       -4.55     -4.85   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
@ -712,14 +719,14 @@ Using pure phase assemblage 2.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
+Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.587e-05
 -----------------------------Solution composition------------------------------
 	Elements           Molality       Moles
-	C                 3.252e-03   3.252e-03
+	C                 3.221e-03   3.220e-03
-	Ca                4.396e-03   4.395e-03
+	Ca                4.380e-03   4.380e-03
 	Cl                1.697e-01   1.697e-01
 	K                 3.173e-03   3.173e-03
 	Mg                1.652e-02   1.652e-02
@ -729,123 +736,125 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
 ----------------------------Description of solution----------------------------
-                                       pH  =   7.437      Charge balance
+                                       pH  =   7.433      Charge balance
-                                       pe  =  10.272      Adjusted to redox equilibrium
+                                       pe  =  10.542      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18414
+      Specific Conductance (µS/cm,  25°C)  = 18315
-                          Density (g/cm³)  =   1.00526
+                          Density (g/cm³)  =   1.00527
-                               Volume (L)  =   1.00579
+                               Volume (L)  =   1.00578
-                        Viscosity (mPa s)  =   0.91136
+                        Viscosity (mPa s)  =   0.91380
                        Activity of water  =   0.994
-                 Ionic strength (mol/kgw)  =   2.086e-01
+                 Ionic strength (mol/kgw)  =   2.069e-01
                       Mass of water (kg)  =   1.000e+00
-                 Total alkalinity (eq/kg)  =   3.116e-03
+                 Total alkalinity (eq/kg)  =   3.085e-03
-                       Total CO2 (mol/kg)  =   3.252e-03
+                       Total CO2 (mol/kg)  =   3.221e-03
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.390e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.06
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
                               Iterations  =   3
                                  Total H  = 1.110131e+02
-                                  Total O  = 5.554979e+01
+                                  Total O  = 5.554971e+01
 ----------------------------Distribution of species----------------------------
                                               Log       Log       Log    mole V
   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol
-   OH-             3.910e-07   2.751e-07    -6.408    -6.561    -0.153     -3.48
+   OH-             3.874e-07   2.728e-07    -6.412    -6.564    -0.152     -3.48
-   H+              4.596e-08   3.658e-08    -7.338    -7.437    -0.099      0.00
+   H+              4.632e-08   3.688e-08    -7.334    -7.433    -0.099      0.00
   H2O             5.551e+01   9.941e-01     1.744    -0.003     0.000     18.07
 C(-4)         0.000e+00
-   CH4             0.000e+00   0.000e+00  -121.070  -121.050     0.021     35.46
+   CH4             0.000e+00   0.000e+00  -123.201  -123.180     0.021     35.46
-C(4)          3.252e-03
+C(4)          3.221e-03
-   HCO3-           2.727e-03   2.027e-03    -2.564    -2.693    -0.129     25.45
+   HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-   CO2             1.625e-04   1.677e-04    -3.789    -3.775     0.014     34.43
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
+   CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
-   CO3-2           8.503e-06   2.599e-06    -5.070    -5.585    -0.515     -2.16
+   CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   (CO2)2          4.923e-10   5.165e-10    -9.308    -9.287     0.021     68.87
+   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
-Ca            4.396e-03
+   (CO2)2          4.860e-10   5.097e-10    -9.313    -9.293     0.021     68.87
-   Ca+2            4.010e-03   1.274e-03    -2.397    -2.895    -0.498    -17.20
+Ca            4.380e-03
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
+   Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
-   CaOH+           7.715e-09   5.746e-09    -8.113    -8.241    -0.128     (0)  
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+   CaOH+           7.828e-09   5.832e-09    -8.106    -8.234    -0.128     (0)  
   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
 Cl            1.697e-01
-   Cl-             1.697e-01   1.209e-01    -0.770    -0.918    -0.147     18.47
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
-   HCl             1.242e-09   1.524e-09    -8.906    -8.817     0.089     (0)  
+   HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
-H(0)          5.161e-39
+H(0)          1.517e-39
-   H2              2.581e-39   2.708e-39   -38.588   -38.567     0.021     28.61
+   H2              7.584e-40   7.954e-40   -39.120   -39.099     0.021     28.61
 K             3.173e-03
-   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
 Mg            1.652e-02
-   Mg+2            1.449e-02   4.924e-03    -1.839    -2.308    -0.469    -20.91
+   Mg+2            1.487e-02   5.063e-03    -1.828    -2.296    -0.468    -20.91
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
-   MgOH+           6.374e-07   4.858e-07    -6.196    -6.314    -0.118     (0)  
+   MgOH+           6.496e-07   4.954e-07    -6.187    -6.305    -0.118     (0)  
 Na            1.456e-01
-   Na+             1.444e-01   1.077e-01    -0.841    -0.968    -0.127     -0.92
+   Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
-   NaOH            2.823e-18   2.962e-18   -17.549   -17.528     0.021     (0)  
+   NaOH            2.769e-18   2.904e-18   -17.558   -17.537     0.021     (0)  
-O(0)          1.071e-15
+O(0)          1.242e-14
-   O2              5.356e-16   5.619e-16   -15.271   -15.250     0.021     30.40
+   O2              6.209e-15   6.512e-15   -14.207   -14.186     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -118.101  -118.253    -0.153     21.00
+   HS-             0.000e+00   0.000e+00  -120.337  -120.489    -0.152     21.00
-   H2S             0.000e+00   0.000e+00  -118.769  -118.748     0.021     36.27
+   H2S             0.000e+00   0.000e+00  -121.002  -120.981     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.202  -123.734    -0.532     (0)  
+   S-2             0.000e+00   0.000e+00  -125.443  -125.974    -0.531     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -238.796  -238.775     0.021     30.09
+   (H2S)2          0.000e+00   0.000e+00  -243.261  -243.240     0.021     30.09
 S(6)          8.777e-03
-   SO4-2           5.415e-03   1.559e-03    -2.266    -2.807    -0.541     16.39
+   SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
-   HSO4-           7.445e-09   5.545e-09    -8.128    -8.256    -0.128     40.66
+   HSO4-           5.801e-09   4.322e-09    -8.237    -8.364    -0.128     40.66
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+   CaHSO4+         9.093e-11   6.775e-11   -10.041   -10.169    -0.128     (0)  
 Si            2.215e-05
-   H4SiO4          2.202e-05   2.310e-05    -4.657    -4.636     0.021     52.08
+   H4SiO4          2.202e-05   2.309e-05    -4.657    -4.637     0.021     52.08
-   H3SiO4-         1.302e-07   9.311e-08    -6.885    -7.031    -0.146     28.37
+   H3SiO4-         1.290e-07   9.232e-08    -6.890    -7.035    -0.145     28.37
-   H2SiO4-2        5.664e-13   1.732e-13   -12.247   -12.762    -0.515     (0)  
+   H2SiO4-2        5.555e-13   1.703e-13   -12.255   -12.769    -0.514     (0)  
 ------------------------------Saturation indices-------------------------------
  Phase               SI** log IAP   log K(298 K,   1 atm)
-  Anhydrite        -1.42     -5.70   -4.28  CaSO4
+  Anhydrite        -1.53     -5.80   -4.28  CaSO4
  Aragonite        -0.14     -8.48   -8.34  CaCO3
-  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Arcanite         -6.35     -8.23   -1.88  K2SO4
  Calcite           0.00     -8.48   -8.48  CaCO3
-  CH4(g)         -118.25   -121.05   -2.80  CH4
+  CH4(g)         -120.38   -123.18   -2.80  CH4
  Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -3.78     28.42   32.20  Mg3Si2O5(OH)4
+  Chrysotile       -3.76     28.44   32.20  Mg3Si2O5(OH)4
  CO2(g)           -2.31     -3.78   -1.47  CO2
  Dolomite          0.71    -16.37  -17.08  CaMg(CO3)2
-  Epsomite         -3.39     -5.13   -1.74  MgSO4:7H2O
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.71   -4.58  CaSO4:2H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
-  H2(g)           -35.47    -38.57   -3.10  H2
+  H2(g)           -36.00    -39.10   -3.10  H2
  H2O(g)           -1.51     -0.00    1.50  H2O
-  H2S(g)         -117.75   -125.69   -7.94  H2S
+  H2S(g)         -119.99   -127.92   -7.94  H2S
  Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
-  O2(g)           -12.36    -15.25   -2.89  O2
+  O2(g)           -11.29    -14.19   -2.89  O2
  Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.54     11.22   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.53     11.23   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.44     11.22   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -7.43     11.23   18.66  Mg2Si3O7.5OH:3H2O
  SiO2(a)          -1.92     -4.63   -2.71  SiO2
-  Sulfur          -88.21    -83.33    4.88  S
+  Sulfur          -89.91    -85.03    4.88  S
  Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.24     19.16   21.40  Mg3Si4O10(OH)2
+  Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.44     -4.74   -0.30  Na2SO4
+  Thenardite       -4.56     -4.86   -0.30  Na2SO4
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
  For ideal gases, phi = 1.
--- a/phreeqc3-examples/ex4.out
+++ b/phreeqc3-examples/ex4.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -68,7 +69,7 @@ Initial solution 1.	Precipitation from Central Oklahoma
                                       pH  =   4.500    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 17
+      Specific Conductance (µS/cm,  25°C)  = 15
                          Density (g/cm³)  =   0.99705
                               Volume (L)  =   1.00297
                        Viscosity (mPa s)  =   0.89009
@ -100,18 +101,19 @@ Initial solution 1.	Precipitation from Central Oklahoma
   H2O             5.551e+01   1.000e+00     1.744    -0.000     0.000     18.07
 C(4)          1.091e-05
   CO2             1.076e-05   1.076e-05    -4.968    -4.968     0.000     34.43
-   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.52
+   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
-   CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
   MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
   (CO2)2          2.125e-12   2.125e-12   -11.673   -11.673     0.000     68.87
-   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
+   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
-   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.16
+   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.02
   KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
   CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 Ca            9.581e-06
   Ca+2            9.560e-06   9.153e-06    -5.020    -5.038    -0.019    -18.22
   CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
   CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
   CaOH+           4.856e-14   4.804e-14   -13.314   -13.318    -0.005     (0)  
   CaCO3           3.451e-15   3.451e-15   -14.462   -14.462     0.000    -14.60
@ -121,38 +123,39 @@ Cl            6.657e-06
 H(0)          1.416e-20
   H2              7.079e-21   7.079e-21   -20.150   -20.150     0.000     28.61
 K             9.207e-07
-   K+              9.206e-07   9.106e-07    -6.036    -6.041    -0.005      8.99
+   K+              9.205e-07   9.105e-07    -6.036    -6.041    -0.005      8.99
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
+   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
   KHCO3           6.155e-14   6.155e-14   -13.211   -13.211     0.000     41.03
 Mg            1.769e-06
   Mg+2            1.763e-06   1.688e-06    -5.754    -5.773    -0.019    -21.90
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
   MgHCO3+         3.022e-12   2.989e-12   -11.520   -11.524    -0.005      5.46
-   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
+   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
   MgOH+           1.959e-13   1.938e-13   -12.708   -12.713    -0.005     (0)  
   MgCO3           3.616e-16   3.616e-16   -15.442   -15.442     0.000    -17.09
 N(-3)         1.485e-05
-   NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.94
+   NH4+            1.485e-05   1.469e-05    -4.828    -4.833    -0.005     17.87
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
+   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
   NH3             2.646e-10   2.646e-10    -9.577    -9.577     0.000     24.42
 N(5)          1.692e-05
   NO3-            1.692e-05   1.674e-05    -4.772    -4.776    -0.005     29.47
 Na            6.133e-06
-   Na+             6.133e-06   6.066e-06    -5.212    -5.217    -0.005     -1.51
+   Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
+   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
-   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
+   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
-   NaOH            1.942e-25   1.942e-25   -24.712   -24.712     0.000     (0)  
+   NaOH            1.941e-25   1.941e-25   -24.712   -24.712     0.000     (0)  
 O(0)          0.000e+00
   O2              0.000e+00   0.000e+00   -52.080   -52.080     0.000     30.40
 S(6)          1.353e-05
-   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.70
+   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.77
-   HSO4-           4.007e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
+   HSO4-           4.006e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
   CaSO4           2.098e-08   2.098e-08    -7.678    -7.678     0.000      7.50
-   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -0.83
+   MgSO4           5.697e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
+   NH4SO4-         2.442e-09   2.416e-09    -8.612    -8.617    -0.005    -13.83
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
+   NaSO4-          1.287e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
+   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
   CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
-   Mg(SO4)2-2      2.526e-13   2.419e-13   -12.598   -12.616    -0.019     31.70
+   Mg(SO4)2-2      2.525e-13   2.419e-13   -12.598   -12.616    -0.019    -15.61
 ------------------------------Saturation indices-------------------------------
@ -220,18 +223,18 @@ Reaction 1.
                                       pH  =   3.148      Charge balance
                                       pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 345
+      Specific Conductance (µS/cm,  25°C)  = 292
                          Density (g/cm³)  =   0.99709
                               Volume (L)  =   0.05017
                        Viscosity (mPa s)  =   0.89045
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.530e-03
+                 Ionic strength (mol/kgw)  =   1.529e-03
                       Mass of water (kg)  =   5.002e-02
                 Total alkalinity (eq/kg)  =  -7.555e-04
                       Total CO2 (mol/kg)  =   2.182e-04
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   2.581e-05
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
                               Iterations  =  32
                                  Total H  = 5.552525e+00
                                  Total O  = 2.776344e+00
@ -248,19 +251,20 @@ C(-4)         0.000e+00
   CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
   CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
   (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
   Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
   CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@ -269,18 +273,19 @@ Cl            1.331e-04
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
   NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
   N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@ -289,27 +294,27 @@ N(3)          2.623e-15
 N(5)          1.601e-04
   NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
-   O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
+   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
 ------------------------------Saturation indices-------------------------------
@ -389,18 +394,18 @@ Mixture 1.
                                       pH  =   3.148      Charge balance
                                       pe  =  16.529      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 345
+      Specific Conductance (µS/cm,  25°C)  = 292
                          Density (g/cm³)  =   0.99709
                               Volume (L)  =   1.00332
                        Viscosity (mPa s)  =   0.89045
                        Activity of water  =   1.000
-                 Ionic strength (mol/kgw)  =   1.530e-03
+                 Ionic strength (mol/kgw)  =   1.529e-03
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =  -7.555e-04
                       Total CO2 (mol/kg)  =   2.182e-04
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =   5.162e-04
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.28
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  24.29
                               Iterations  =   0
                                  Total H  = 1.110505e+02
                                  Total O  = 5.552687e+01
@ -417,19 +422,20 @@ C(-4)         0.000e+00
   CH4             0.000e+00   0.000e+00  -136.694  -136.693     0.000     35.46
 C(4)          2.182e-04
   CO2             2.180e-04   2.181e-04    -3.661    -3.661     0.000     34.43
-   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.56
+   HCO3-           1.425e-07   1.365e-07    -6.846    -6.865    -0.019     24.59
   (CO2)2          8.728e-10   8.731e-10    -9.059    -9.059     0.000     68.87
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
   CO3-2           1.069e-14   9.006e-15   -13.971   -14.045    -0.075     -3.90
   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 Ca            1.916e-04
   Ca+2            1.857e-04   1.564e-04    -3.731    -3.806    -0.075    -18.12
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaHCO3+         8.591e-11   8.233e-11   -10.066   -10.084    -0.019    122.64
   CaOH+           3.814e-14   3.651e-14   -13.419   -13.438    -0.019     (0)  
   CaCO3           2.365e-15   2.366e-15   -14.626   -14.626     0.000    -14.60
 Cl            1.331e-04
@ -438,18 +444,19 @@ Cl            1.331e-04
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.506   -42.506     0.000     28.61
 K             1.841e-05
-   K+              1.839e-05   1.760e-05    -4.735    -4.754    -0.019      9.02
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
   KHCO3           1.071e-12   1.071e-12   -11.970   -11.970     0.000     41.03
 Mg            3.536e-05
-   Mg+2            3.380e-05   2.849e-05    -4.471    -4.545    -0.074    -21.80
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
   MgHCO3+         4.754e-11   4.551e-11   -10.323   -10.342    -0.019      5.48
   MgOH+           1.519e-13   1.456e-13   -12.819   -12.837    -0.018     (0)  
   MgCO3           2.448e-16   2.449e-16   -15.611   -15.611     0.000    -17.09
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.97
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
   NH3             0.000e+00   0.000e+00   -54.553   -54.553     0.000     24.42
 N(0)          4.751e-04
   N2              2.375e-04   2.376e-04    -3.624    -3.624     0.000     29.29
@ -458,27 +465,27 @@ N(3)          2.623e-15
 N(5)          1.601e-04
   NO3-            1.601e-04   1.532e-04    -3.796    -3.815    -0.019     29.50
 Na            1.226e-04
-   Na+             1.225e-04   1.173e-04    -3.912    -3.931    -0.019     -1.47
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   NaOH            1.666e-25   1.667e-25   -24.778   -24.778     0.000     (0)  
 O(0)          8.552e-08
-   O2              4.276e-08   4.277e-08    -7.369    -7.369     0.000     30.40
+   O2              4.276e-08   4.278e-08    -7.369    -7.369     0.000     30.40
 S(-2)         0.000e+00
-   H2S             0.000e+00   0.000e+00  -126.808  -126.808     0.000     36.27
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   (H2S)2          0.000e+00   0.000e+00  -254.895  -254.895     0.000     30.09
 S(6)          2.706e-04
-   SO4-2           2.480e-04   2.086e-04    -3.606    -3.681    -0.075     14.82
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg(SO4)2-2      1.263e-09   1.067e-09    -8.899    -8.972    -0.073     -2.63
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4SO4-         0.000e+00   0.000e+00   -51.013   -51.032    -0.019     -9.55
 ------------------------------Saturation indices-------------------------------
--- a/phreeqc3-examples/ex5.out
+++ b/phreeqc3-examples/ex5.out
--- a/phreeqc3-examples/ex5.sel
+++ b/phreeqc3-examples/ex5.sel
@ -1,8 +1,8 @@
         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	          Cl	      pyrite	    d_pyrite	    goethite	  d_goethite	     calcite	   d_calcite	      CO2(g)	    d_CO2(g)	      gypsum	    d_gypsum	   si_Gypsum	
           1	      i_soln	           1	         -99	         -99	         -99	           7	           4	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	
-           1	       react	           1	         -99	           0	           1	     8.27917	    -4.94281	  0.0000e+00	  1.0000e+01	 -3.1435e-08	  1.0000e+01	  1.0959e-08	  9.9995e+00	 -4.9333e-04	  9.9995e+00	 -4.8687e-04	  0.0000e+00	  0.0000e+00	     -6.1255	
+           1	       react	           1	         -99	           0	           1	     8.27866	    -4.94223	  0.0000e+00	  1.0000e+01	 -3.1401e-08	  1.0000e+01	  1.0888e-08	  9.9995e+00	 -4.9102e-04	  9.9995e+00	 -4.8459e-04	  0.0000e+00	  0.0000e+00	     -6.1251	
-           1	       react	           1	         -99	           0	           2	     8.17027	    -4.28555	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2684e-04	  1.0000e+01	  1.4257e-04	  0.0000e+00	  0.0000e+00	     -2.0130	
+           1	       react	           1	         -99	           0	           2	     8.16976	    -4.28517	  5.0000e-04	  9.9997e+00	 -2.6667e-04	  1.0000e+01	  2.6666e-04	  9.9991e+00	 -9.2415e-04	  1.0000e+01	  1.4524e-04	  0.0000e+00	  0.0000e+00	     -2.0139	
-           1	       react	           1	         -99	           0	           3	     7.97956	    -3.96634	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9359e-03	  1.0002e+01	  2.3964e-03	  0.0000e+00	  0.0000e+00	     -1.0495	
+           1	       react	           1	         -99	           0	           3	     7.97867	    -3.96612	  2.5000e-03	  9.9987e+00	 -1.3333e-03	  1.0001e+01	  1.3333e-03	  9.9971e+00	 -2.9318e-03	  1.0002e+01	  2.4006e-03	  0.0000e+00	  0.0000e+00	     -1.0546	
-           1	       react	           1	         -99	           0	           4	     7.88084	    -3.81205	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5578e-03	  1.0005e+01	  5.1067e-03	  0.0000e+00	  0.0000e+00	     -0.6331	
+           1	       react	           1	         -99	           0	           4	      7.8793	    -3.81158	  5.0001e-03	  9.9973e+00	 -2.6667e-03	  1.0003e+01	  2.6666e-03	  9.9944e+00	 -5.5524e-03	  1.0005e+01	  5.1122e-03	  0.0000e+00	  0.0000e+00	     -0.6412	
-           1	       react	           1	         -99	           0	           5	     7.72534	    -3.57335	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6174e-02	  1.0016e+01	  1.5823e-02	  0.0000e+00	  0.0000e+00	     -0.0108	
+           1	       react	           1	         -99	           0	           5	     7.72165	    -3.57159	  1.5001e-02	  9.9920e+00	 -8.0000e-03	  1.0008e+01	  7.9999e-03	  9.9838e+00	 -1.6165e-02	  1.0016e+01	  1.5831e-02	  0.0000e+00	  0.0000e+00	     -0.0253	
-           1	       react	           1	         -99	           0	           6	     7.72035	    -3.56679	  2.5012e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6842e-02	  1.0026e+01	  2.6488e-02	  9.6305e-03	  9.6305e-03	      0.0000	
+           1	       react	           1	         -99	           0	           6	     7.70941	    -3.55585	  2.5011e-02	  9.9867e+00	 -1.3333e-02	  1.0013e+01	  1.3333e-02	  9.9732e+00	 -2.6831e-02	  1.0026e+01	  2.6499e-02	  8.9755e-03	  8.9755e-03	      0.0000	
--- a/phreeqc3-examples/ex6.out
+++ b/phreeqc3-examples/ex6.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -267,10 +268,10 @@ Using pure phase assemblage 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Gibbsite         -0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
+Gibbsite          0.00     8.05      8.05    0.000e+00   1.785e-06   1.785e-06
 K-feldspar       -5.86    -4.99      0.88    0.000e+00           0   0.000e+00
 K-mica           -1.86    11.11     12.97    0.000e+00           0   0.000e+00
-Kaolinite        -0.00     5.71      5.71
+Kaolinite         0.00     5.71      5.71
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.178e-06
 -----------------------------Solution composition------------------------------
@ -294,7 +295,7 @@ Kaolinite        -0.00     5.71      5.71
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   3.359e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.403e-17
+                  Electrical balance (eq)  =  -3.402e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =  13
                                  Total H  = 1.110124e+02
@ -331,12 +332,12 @@ Si            6.535e-06
  Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
  Chalcedony       -1.64     -5.20   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
  H2(g)           -34.79    -37.89   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -5.86     -4.99    0.88  KAlSi3O8
  K-mica           -1.86     11.11   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
  O2(g)           -13.70    -16.59   -2.89  O2
  Quartz           -1.21     -5.20   -3.98  SiO2
  SiO2(a)          -2.48     -5.20   -2.71  SiO2
@ -386,7 +387,7 @@ Gibbsite         -0.73     7.32      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.54    -1.67      0.88    0.000e+00           0   0.000e+00
 K-mica            0.00    12.97     12.97
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -2.010e-05
-Kaolinite        -0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
+Kaolinite         0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
 -----------------------------Solution composition------------------------------
@ -409,7 +410,7 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   9.760e-06   9.760e-06
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.184e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.047e-17
+                  Electrical balance (eq)  =  -2.771e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =  15
                                  Total H  = 1.110124e+02
@ -429,12 +430,12 @@ Al            5.799e-07
   Al(OH)2+        1.275e-12   1.268e-12   -11.895   -11.897    -0.002     (0)  
   AlOH+2          1.291e-16   1.265e-16   -15.889   -15.898    -0.009    -27.86
   Al+3            1.043e-20   9.949e-21   -19.982   -20.002    -0.020    -42.50
-H(0)          2.557e-38
+H(0)          2.558e-38
   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             2.010e-05
   K+              2.010e-05   2.000e-05    -4.697    -4.699    -0.002      8.98
-O(0)          5.099e-17
+O(0)          5.097e-17
-   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
+   O2              2.549e-17   2.549e-17   -16.594   -16.594     0.000     30.40
 Si            4.078e-05
   H4SiO4          3.428e-05   3.428e-05    -4.465    -4.465     0.000     52.08
   H3SiO4-         6.501e-06   6.468e-06    -5.187    -5.189    -0.002     27.95
@ -451,7 +452,7 @@ Si            4.078e-05
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -2.54     -1.67    0.88  KAlSi3O8
  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
  O2(g)           -13.70    -16.59   -2.89  O2
  Quartz           -0.48     -4.46   -3.98  SiO2
  SiO2(a)          -1.75     -4.46   -2.71  SiO2
@ -498,9 +499,9 @@ Using pure phase assemblage 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar        0.00     0.88      0.88
+K-feldspar       -0.00     0.87      0.88
 	 KAlSi3O8           is reactant       1.000e+01   1.000e+01  -1.909e-04
-K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 -----------------------------Solution composition------------------------------
@ -514,7 +515,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
                                       pH  =   9.388      Charge balance
-                                       pe  =   7.983      Adjusted to redox equilibrium
+                                       pe  =   7.984      Adjusted to redox equilibrium
      Specific Conductance (µS/cm,  25°C)  = 14
                          Density (g/cm³)  =   0.99707
                               Volume (L)  =   1.00297
@ -524,9 +525,9 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.275e-04
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.135e-17
+                  Electrical balance (eq)  =  -3.034e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  17
+                               Iterations  =  15
                                  Total H  = 1.110123e+02
                                  Total O  = 5.550698e+01
@ -544,12 +545,12 @@ Al            5.973e-08
   Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
   AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
   Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          2.558e-38
+H(0)          2.557e-38
-   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
+   H2              1.278e-38   1.278e-38   -37.893   -37.893     0.000     28.61
 K             1.273e-04
   K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          5.095e-17
+O(0)          5.102e-17
-   O2              2.547e-17   2.548e-17   -16.594   -16.594     0.000     30.40
+   O2              2.551e-17   2.551e-17   -16.593   -16.593     0.000     30.40
 Si            3.819e-04
   H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
   H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@ -564,8 +565,8 @@ Si            3.819e-04
  Gibbsite         -2.00      6.05    8.05  Al(OH)3
  H2(g)           -34.79    -37.89   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar        0.00      0.88    0.88  KAlSi3O8
+  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
  O2(g)           -13.70    -16.59   -2.89  O2
  Quartz            0.43     -3.55   -3.98  SiO2
@ -659,8 +660,8 @@ H(0)          2.557e-38
   H2              1.279e-38   1.279e-38   -37.893   -37.893     0.000     28.61
 K             3.025e-06
   K+              3.025e-06   3.018e-06    -5.519    -5.520    -0.001      8.98
-O(0)          5.100e-17
+O(0)          5.099e-17
-   O2              2.550e-17   2.550e-17   -16.593   -16.593     0.000     30.40
+   O2              2.550e-17   2.550e-17   -16.594   -16.594     0.000     30.40
 Si            6.594e-06
   H4SiO4          6.383e-06   6.383e-06    -5.195    -5.195     0.000     52.08
   H3SiO4-         2.114e-07   2.110e-07    -6.675    -6.676    -0.001     27.95
@ -1062,7 +1063,7 @@ Reaction 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Gibbsite          0.00     8.05      8.05    0.000e+00   1.163e-07   1.163e-07
+Gibbsite         -0.00     8.05      8.05    0.000e+00   1.163e-07   1.163e-07
 K-feldspar      -11.34   -10.47      0.88    0.000e+00           0   0.000e+00
 K-mica           -7.34     5.63     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -2.25     3.46      5.71    0.000e+00           0   0.000e+00
@ -1125,7 +1126,7 @@ Si            4.800e-07
  Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
  Chalcedony       -2.77     -6.32   -3.55  SiO2
-  Gibbsite          0.00      8.05    8.05  Al(OH)3
+  Gibbsite         -0.00      8.05    8.05  Al(OH)3
  H2(g)           -12.06    -15.16   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar      -11.34    -10.47    0.88  KAlSi3O8
@ -1268,7 +1269,7 @@ Reaction 1.
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Gibbsite         -0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
+Gibbsite          0.00     8.05      8.05    0.000e+00   5.140e-07   5.140e-07
 K-feldspar       -8.47    -7.59      0.88    0.000e+00           0   0.000e+00
 K-mica           -4.47     8.50     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
@ -1294,7 +1295,7 @@ Kaolinite        -1.05     4.66      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.018e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.816e-15
+                  Electrical balance (eq)  =  -3.477e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =  10
                                  Total H  = 1.110124e+02
@ -1331,7 +1332,7 @@ Si            1.920e-06
  Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
  Chalcedony       -2.17     -5.72   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
  H2(g)           -11.47    -14.57   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -8.47     -7.59    0.88  KAlSi3O8
@ -1397,7 +1398,7 @@ Kaolinite        -0.67     5.04      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.571e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.305e-17
+                  Electrical balance (eq)  =  -3.344e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  =  11
                                  Total H  = 1.110124e+02
@ -1603,8 +1604,8 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   1.714e-06   1.714e-06
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   5.714e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -6.910e-17
+                  Electrical balance (eq)  =   2.000e-16
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  12
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550623e+01
@ -1706,9 +1707,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   3.697e-06   3.697e-06
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   9.817e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -7.217e-16
+                  Electrical balance (eq)  =  -3.042e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  12
+                               Iterations  =  13
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550625e+01
@ -1726,12 +1727,12 @@ Al            6.057e-07
   Al(OH)2+        6.137e-12   6.117e-12   -11.212   -11.213    -0.001     (0)  
   AlOH+2          1.327e-15   1.310e-15   -14.877   -14.883    -0.006    -27.86
   Al+3            2.280e-19   2.213e-19   -18.642   -18.655    -0.013    -42.51
-H(0)          4.275e-39
+H(0)          4.273e-39
-   H2              2.137e-39   2.137e-39   -38.670   -38.670     0.000     28.61
+   H2              2.136e-39   2.136e-39   -38.670   -38.670     0.000     28.61
 K             8.000e-06
   K+              8.000e-06   7.974e-06    -5.097    -5.098    -0.001      8.98
-O(0)          1.825e-15
+O(0)          1.827e-15
-   O2              9.126e-16   9.126e-16   -15.040   -15.040     0.000     30.40
+   O2              9.133e-16   9.133e-16   -15.039   -15.039     0.000     30.40
 Si            1.661e-05
   H4SiO4          1.526e-05   1.526e-05    -4.816    -4.816     0.000     52.08
   H3SiO4-         1.345e-06   1.341e-06    -5.871    -5.873    -0.001     27.95
@ -1786,7 +1787,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.64     7.41      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.89    -2.01      0.88    0.000e+00           0   0.000e+00
 K-mica           -0.17    12.80     12.97    0.000e+00           0   0.000e+00
-Kaolinite         0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
+Kaolinite        -0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
 -----------------------------Solution composition------------------------------
@ -1809,9 +1810,9 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   7.703e-06   7.703e-06
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.778e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.356e-16
+                  Electrical balance (eq)  =  -3.041e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  13
+                               Iterations  =  14
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550628e+01
@ -1851,7 +1852,7 @@ Si            3.259e-05
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -2.89     -2.01    0.88  KAlSi3O8
  K-mica           -0.17     12.80   12.97  KAl3Si3O10(OH)2
-  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
  O2(g)           -60.56    -63.45   -2.89  O2
  Quartz           -0.57     -4.55   -3.98  SiO2
  SiO2(a)          -1.84     -4.55   -2.71  SiO2
@ -1888,8 +1889,8 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -0.93     7.12      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -2.14    -1.26      0.88    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
+K-mica            0.00    12.97     12.97    0.000e+00   1.014e-05   1.014e-05
-Kaolinite        -0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
+Kaolinite         0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
 -----------------------------Solution composition------------------------------
@ -1912,9 +1913,9 @@ Kaolinite        -0.00     5.71      5.71    0.000e+00   6.295e-07   6.295e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.287e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   4.982e-14
+                  Electrical balance (eq)  =   4.087e-14
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  14
+                               Iterations  =  13
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550635e+01
@ -1933,10 +1934,10 @@ Al            3.338e-07
   AlOH+2          9.565e-17   9.359e-17   -16.019   -16.029    -0.009    -27.86
   Al+3            8.407e-21   8.007e-21   -20.075   -20.097    -0.021    -42.50
 H(0)          1.177e-38
-   H2              5.884e-39   5.884e-39   -38.230   -38.230     0.000     28.61
+   H2              5.883e-39   5.884e-39   -38.230   -38.230     0.000     28.61
 K             2.186e-05
   K+              2.186e-05   2.175e-05    -4.660    -4.663    -0.002      8.98
-O(0)          2.408e-16
+O(0)          2.409e-16
   O2              1.204e-16   1.204e-16   -15.919   -15.919     0.000     30.40
 Si            6.433e-05
   H4SiO4          5.478e-05   5.478e-05    -4.261    -4.261     0.000     52.08
@ -1953,8 +1954,8 @@ Si            6.433e-05
  H2(g)           -35.13    -38.23   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -2.14     -1.26    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
-  Kaolinite        -0.00      5.71    5.71  Al2Si2O5(OH)4
+  Kaolinite         0.00      5.71    5.71  Al2Si2O5(OH)4
  O2(g)           -13.03    -15.92   -2.89  O2
  Quartz           -0.28     -4.26   -3.98  SiO2
  SiO2(a)          -1.55     -4.26   -2.71  SiO2
@ -1991,7 +1992,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -1.35     6.70      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -1.30    -0.42      0.88    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   2.127e-05   2.127e-05
 Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
 -----------------------------Solution composition------------------------------
@ -2015,9 +2016,9 @@ Kaolinite        -0.29     5.41      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   4.327e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -3.049e-17
+                  Electrical balance (eq)  =  -1.175e-13
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  13
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550647e+01
@ -2035,12 +2036,12 @@ Al            1.804e-07
   Al(OH)2+        2.326e-13   2.308e-13   -12.633   -12.637    -0.003     (0)  
   AlOH+2          1.816e-17   1.762e-17   -16.741   -16.754    -0.013    -27.85
   Al+3            1.136e-21   1.062e-21   -20.945   -20.974    -0.029    -42.48
-H(0)          8.193e-39
+H(0)          8.192e-39
   H2              4.096e-39   4.096e-39   -38.388   -38.388     0.000     28.61
 K             4.273e-05
   K+              4.273e-05   4.240e-05    -4.369    -4.373    -0.003      8.99
-O(0)          4.968e-16
+O(0)          4.970e-16
-   O2              2.484e-16   2.484e-16   -15.605   -15.605     0.000     30.40
+   O2              2.485e-16   2.485e-16   -15.605   -15.605     0.000     30.40
 Si            1.282e-04
   H4SiO4          1.027e-04   1.027e-04    -3.989    -3.989     0.000     52.08
   H3SiO4-         2.550e-05   2.530e-05    -4.594    -4.597    -0.003     27.95
@ -2056,7 +2057,7 @@ Si            1.282e-04
  H2(g)           -35.29    -38.39   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -1.30     -0.42    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.29      5.41    5.71  Al2Si2O5(OH)4
  O2(g)           -12.71    -15.60   -2.89  O2
  Quartz           -0.01     -3.99   -3.98  SiO2
@ -2094,7 +2095,7 @@ Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -1.62     6.43      8.05    0.000e+00           0   0.000e+00
 K-feldspar       -0.76     0.11      0.88    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    0.000e+00   3.329e-05   3.329e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   3.329e-05   3.329e-05
 Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
 -----------------------------Solution composition------------------------------
@ -2118,9 +2119,9 @@ Kaolinite        -0.48     5.23      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   6.706e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -4.146e-13
+                  Electrical balance (eq)  =  -2.874e-17
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  15
+                               Iterations  =  16
                                  Total H  = 1.110124e+02
                                  Total O  = 5.550662e+01
@ -2138,7 +2139,7 @@ Al            1.175e-07
   Al(OH)2+        1.049e-13   1.039e-13   -12.979   -12.984    -0.004     (0)  
   AlOH+2          6.853e-18   6.599e-18   -17.164   -17.181    -0.016    -27.84
   Al+3            3.599e-22   3.308e-22   -21.444   -21.480    -0.037    -42.47
-H(0)          3.760e-15
+H(0)          3.759e-15
   H2              1.880e-15   1.880e-15   -14.726   -14.726     0.000     28.61
 K             6.671e-05
   K+              6.671e-05   6.608e-05    -4.176    -4.180    -0.004      8.99
@ -2159,7 +2160,7 @@ Si            2.001e-04
  H2(g)           -11.62    -14.73   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -0.76      0.11    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.48      5.23    5.71  Al2Si2O5(OH)4
  O2(g)           -60.04    -62.93   -2.89  O2
  Quartz            0.17     -3.81   -3.98  SiO2
@ -2196,8 +2197,8 @@ Reaction 1.
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-feldspar        0.00     0.88      0.88    0.000e+00   9.093e-06   9.093e-06
+K-feldspar       -0.00     0.87      0.88    0.000e+00   9.093e-06   9.093e-06
-K-mica            0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
+K-mica           -0.00    12.97     12.97    0.000e+00   6.362e-05   6.362e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 -----------------------------Solution composition------------------------------
@ -2221,9 +2222,9 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.275e-04
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   1.541e-16
+                  Electrical balance (eq)  =   1.578e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
-                               Iterations  =  15
+                               Iterations  =  17
                                  Total H  = 1.110123e+02
                                  Total O  = 5.550698e+01
@ -2241,12 +2242,12 @@ Al            5.973e-08
   Al(OH)2+        3.600e-14   3.554e-14   -13.444   -13.449    -0.006     (0)  
   AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
   Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          3.149e-39
+H(0)          3.150e-39
   H2              1.575e-39   1.575e-39   -38.803   -38.803     0.000     28.61
 K             1.273e-04
   K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          3.362e-15
+O(0)          3.361e-15
-   O2              1.681e-15   1.681e-15   -14.774   -14.774     0.000     30.40
+   O2              1.680e-15   1.680e-15   -14.775   -14.775     0.000     30.40
 Si            3.819e-04
   H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
   H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@ -2261,8 +2262,8 @@ Si            3.819e-04
  Gibbsite         -2.00      6.05    8.05  Al(OH)3
  H2(g)           -35.70    -38.80   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
-  K-feldspar        0.00      0.88    0.88  KAlSi3O8
+  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
  O2(g)           -11.88    -14.77   -2.89  O2
  Quartz            0.43     -3.55   -3.98  SiO2
@ -2678,7 +2679,7 @@ A: Gibbsite                        1100   1.4048e-01   3.5642e-01  -6.3763e+00
                                                      Moles in assemblage
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
-Gibbsite         -0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
+Gibbsite          0.00     8.05      8.05    0.000e+00   9.946e-08   9.946e-08
 K-mica           -7.60     5.37     12.97    0.000e+00           0   0.000e+00
 Kaolinite        -2.36     3.35      5.71    0.000e+00           0   0.000e+00
@ -2740,7 +2741,7 @@ Si            4.214e-07
  Al(OH)3(a)       -2.75      8.05   10.80  Al(OH)3
  Chalcedony       -2.82     -6.38   -3.55  SiO2
-  Gibbsite         -0.00      8.05    8.05  Al(OH)3
+  Gibbsite          0.00      8.05    8.05  Al(OH)3
  H2(g)           -35.96    -39.06   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar      -11.60    -10.72    0.88  KAlSi3O8
@ -2898,7 +2899,7 @@ Kaolinite         0.00     5.71      5.71    0.000e+00   6.730e-06   6.730e-06
                                       pH  =   8.987      Charge balance
                                       pe  =  -3.532      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 3
+      Specific Conductance (µS/cm,  25°C)  = 2
                          Density (g/cm³)  =   0.99705
                               Volume (L)  =   1.00297
                        Viscosity (mPa s)  =   0.89003
@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica       2.6017e+06   3.2848e+01   4.4087e+00  -4.2499e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -1.76     6.29      8.05    0.000e+00           0   0.000e+00
-K-mica           -0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
+K-mica            0.00    12.97     12.97    0.000e+00   4.218e-05   4.218e-05
 Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 -----------------------------Solution composition------------------------------
@ -3002,7 +3003,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
 ----------------------------Description of solution----------------------------
                                       pH  =   9.338      Charge balance
-                                       pe  =   9.197      Adjusted to redox equilibrium
+                                       pe  =  -4.301      Adjusted to redox equilibrium
      Specific Conductance (µS/cm,  25°C)  = 10
                          Density (g/cm³)  =   0.99706
                               Volume (L)  =   1.00297
@ -3014,7 +3015,7 @@ Kaolinite        -0.57     5.14      5.71    6.730e-06           0  -6.730e-06
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.219e-09
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  = 3370
+                               Iterations  = 3497
                                  Total H  = 1.110123e+02
                                  Total O  = 5.550672e+01
@ -3032,12 +3033,12 @@ Al            9.244e-08
   Al(OH)2+        7.020e-14   6.946e-14   -13.154   -13.158    -0.005     (0)  
   AlOH+2          4.247e-18   4.070e-18   -17.372   -17.390    -0.018    -27.84
   Al+3            2.069e-22   1.882e-22   -21.684   -21.725    -0.041    -42.46
-H(0)          0.000e+00
+H(0)          1.194e-13
-   H2              0.000e+00   0.000e+00   -40.221   -40.221     0.000     28.61
+   H2              5.971e-14   5.971e-14   -13.224   -13.224     0.000     28.61
 K             8.445e-05
   K+              8.445e-05   8.355e-05    -4.073    -4.078    -0.005      8.99
-O(0)          2.302e-12
+O(0)          0.000e+00
-   O2              1.151e-12   1.151e-12   -11.939   -11.939     0.000     30.40
+   O2              0.000e+00   0.000e+00   -65.932   -65.932     0.000     30.40
 Si            2.534e-04
   H4SiO4          1.913e-04   1.913e-04    -3.718    -3.718     0.000     52.08
   H3SiO4-         6.207e-05   6.141e-05    -4.207    -4.212    -0.005     27.95
@ -3050,12 +3051,12 @@ Si            2.534e-04
  Al(OH)3(a)       -4.51      6.29   10.80  Al(OH)3
  Chalcedony       -0.17     -3.72   -3.55  SiO2
  Gibbsite         -1.76      6.29    8.05  Al(OH)3
-  H2(g)           -37.12    -40.22   -3.10  H2
+  H2(g)           -10.12    -13.22   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -0.48      0.39    0.88  KAlSi3O8
-  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.57      5.14    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.05    -11.94   -2.89  O2
+  O2(g)           -63.04    -65.93   -2.89  O2
  Quartz            0.26     -3.72   -3.98  SiO2
  SiO2(a)          -1.01     -3.72   -2.71  SiO2
@ -3094,7 +3095,7 @@ F: K-mica    -> K-feldspar   4.7638e+07   1.9074e+02   5.4868e+00  -3.5536e+00
 Phase               SI  log IAP  log K(T, P)   Initial       Final       Delta
 Gibbsite         -2.00     6.05      8.05    0.000e+00           0   0.000e+00
-K-mica            0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
+K-mica           -0.00    12.97     12.97    4.218e-05   6.362e-05   2.144e-05
 Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 -----------------------------Solution composition------------------------------
@ -3108,7 +3109,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
 ----------------------------Description of solution----------------------------
                                       pH  =   9.388      Charge balance
-                                       pe  =   9.153      Adjusted to redox equilibrium
+                                       pe  =  -4.487      Adjusted to redox equilibrium
      Specific Conductance (µS/cm,  25°C)  = 14
                          Density (g/cm³)  =   0.99707
                               Volume (L)  =   1.00297
@ -3118,7 +3119,7 @@ Kaolinite        -0.72     4.99      5.71    0.000e+00           0   0.000e+00
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.275e-04
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =  -1.220e-09
+                  Electrical balance (eq)  =  -1.219e-09
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
                               Iterations  = 1790
                                  Total H  = 1.110123e+02
@ -3138,12 +3139,12 @@ Al            5.973e-08
   Al(OH)2+        3.600e-14   3.553e-14   -13.444   -13.449    -0.006     (0)  
   AlOH+2          1.954e-18   1.855e-18   -17.709   -17.732    -0.023    -27.83
   Al+3            8.576e-23   7.641e-23   -22.067   -22.117    -0.050    -42.44
-H(0)          0.000e+00
+H(0)          2.228e-13
-   H2              0.000e+00   0.000e+00   -40.233   -40.233     0.000     28.61
+   H2              1.114e-13   1.114e-13   -12.953   -12.953     0.000     28.61
 K             1.273e-04
   K+              1.273e-04   1.256e-04    -3.895    -3.901    -0.006      8.99
-O(0)          2.435e-12
+O(0)          0.000e+00
-   O2              1.217e-12   1.218e-12   -11.915   -11.915     0.000     30.40
+   O2              0.000e+00   0.000e+00   -66.474   -66.474     0.000     30.40
 Si            3.819e-04
   H4SiO4          2.797e-04   2.797e-04    -3.553    -3.553     0.000     52.08
   H3SiO4-         1.021e-04   1.008e-04    -3.991    -3.996    -0.006     27.95
@ -3156,12 +3157,12 @@ Si            3.819e-04
  Al(OH)3(a)       -4.75      6.05   10.80  Al(OH)3
  Chalcedony       -0.00     -3.55   -3.55  SiO2
  Gibbsite         -2.00      6.05    8.05  Al(OH)3
-  H2(g)           -37.13    -40.23   -3.10  H2
+  H2(g)            -9.85    -12.95   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  K-feldspar       -0.00      0.87    0.88  KAlSi3O8
-  K-mica            0.00     12.97   12.97  KAl3Si3O10(OH)2
+  K-mica           -0.00     12.97   12.97  KAl3Si3O10(OH)2
  Kaolinite        -0.72      4.99    5.71  Al2Si2O5(OH)4
-  O2(g)            -9.02    -11.91   -2.89  O2
+  O2(g)           -63.58    -66.47   -2.89  O2
  Quartz            0.43     -3.55   -3.98  SiO2
  SiO2(a)          -0.84     -3.55   -2.71  SiO2
@ -3224,7 +3225,7 @@ Initial solution 1.
                                       pH  =  11.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 289
+      Specific Conductance (µS/cm,  25°C)  = 288
                          Density (g/cm³)  =   0.99712
                               Volume (L)  =   1.00297
                        Viscosity (mPa s)  =   0.89020
@ -3298,10 +3299,10 @@ Initial solution 2.
                                       pH  =   7.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                          Density (g/cm³)  =   0.99712
                               Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89010
+                        Viscosity (mPa s)  =   0.89011
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.333e-03
                       Mass of water (kg)  =   1.000e+00
@ -3372,10 +3373,10 @@ Initial solution 3.
                                       pH  =   7.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                          Density (g/cm³)  =   0.99715
                               Volume (L)  =   1.00302
-                        Viscosity (mPa s)  =   0.89005
+                        Viscosity (mPa s)  =   0.89007
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.333e-03
                       Mass of water (kg)  =   1.000e+00
@ -3555,7 +3556,7 @@ Initial solution 1.
                                       pH  =  11.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 280
+      Specific Conductance (µS/cm,  25°C)  = 279
                          Density (g/cm³)  =   0.99714
                               Volume (L)  =   1.00299
                        Viscosity (mPa s)  =   0.89016
@ -3629,10 +3630,10 @@ Initial solution 2.
                                       pH  =   7.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                          Density (g/cm³)  =   0.99715
                               Volume (L)  =   1.00302
-                        Viscosity (mPa s)  =   0.89005
+                        Viscosity (mPa s)  =   0.89007
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.333e-03
                       Mass of water (kg)  =   1.000e+00
@ -3703,10 +3704,10 @@ Initial solution 3.
                                       pH  =   7.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189
+      Specific Conductance (µS/cm,  25°C)  = 190
                          Density (g/cm³)  =   0.99712
                               Volume (L)  =   1.00299
-                        Viscosity (mPa s)  =   0.89010
+                        Viscosity (mPa s)  =   0.89011
                        Activity of water  =   1.000
                 Ionic strength (mol/kgw)  =   1.333e-03
                       Mass of water (kg)  =   1.000e+00
--- a/phreeqc3-examples/ex6A-B.sel
+++ b/phreeqc3-examples/ex6A-B.sel
@ -1,22 +1,22 @@
         sim	       state	        soln	      dist_x	        time	        step	          pH	          pe	       la_K+	       la_H+	   la_H4SiO4	    Gibbsite	  d_Gibbsite	   Kaolinite	 d_Kaolinite	      K-mica	    d_K-mica	  K-feldspar	d_K-feldspar	 si_Gibbsite	si_Kaolinite	   si_K-mica	si_K-feldspar	
           1	      i_soln	           1	         -99	         -99	         -99	     6.99738	           4	 -1.0000e+03	 -6.9974e+00	 -1.0000e+03	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	   -999.9990	   -999.9990	   -999.9990	   -999.9990	
           2	       react	           1	         -99	           0	           1	     7.00369	     10.3679	 -7.5756e+00	 -7.0037e+00	 -7.0990e+00	  1.0000e+01	 -2.6579e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -3.8080	    -10.6919	    -14.6949	
-           3	       react	           1	         -99	           0	           1	     8.20884	     9.16278	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -0.0000	     -1.8618	     -5.8648	
+           3	       react	           1	         -99	           0	           1	     8.20884	     9.16277	 -5.6626e+00	 -8.2088e+00	 -5.1950e+00	  1.7849e-06	  1.7849e-06	  1.0000e+01	 -2.1784e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	      0.0000	     -1.8618	     -5.8648	
-           4	       react	           1	         -99	           0	           1	     9.10706	     8.26456	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	     -0.0000	      0.0000	     -2.5429	
+           4	       react	           1	         -99	           0	           1	     9.10706	     8.26452	 -4.6991e+00	 -9.1071e+00	 -4.4650e+00	  0.0000e+00	  0.0000e+00	  9.7604e-06	  9.7604e-06	  1.0000e+01	 -2.0101e-05	  0.0000e+00	  0.0000e+00	     -0.7300	      0.0000	      0.0000	     -2.5429	
-           5	       react	           1	         -99	           0	           1	     9.38811	     7.98342	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	      0.0000	      0.0000	
+           5	       react	           1	         -99	           0	           1	     9.38811	     7.98357	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.9998e+00	 -1.9091e-04	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
-           6	       react	           1	         -99	           0	           1	     8.35063	       9.021	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
+           6	       react	           1	         -99	           0	           1	     8.35063	     9.02099	 -5.5202e+00	 -8.3506e+00	 -5.1950e+00	  1.0000e+01	 -3.0245e-06	  1.0000e+00	  1.2397e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0000	     -1.5776	     -5.5806	
           7	       react	           1	         -99	           0	           1	     9.06827	    -3.25856	 -4.6603e+00	 -9.0683e+00	 -4.2503e+00	  0.0000e+00	  0.0000e+00	  1.0000e+01	 -3.2815e-05	  1.0000e+00	  1.0830e-05	  0.0000e+00	  0.0000e+00	     -0.9448	      0.0000	      0.0000	     -2.1135	
           8	       react	           1	         -99	           0	           1	     7.02917	    -1.25493	 -7.3981e+00	 -7.0292e+00	 -6.9215e+00	  1.1996e-08	  1.1996e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -3.4530	     -9.9565	    -13.9595	
           8	       react	           1	         -99	           0	           2	     7.10321	     11.4626	 -7.0971e+00	 -7.1032e+00	 -6.6206e+00	  4.7312e-08	  4.7312e-08	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.8512	     -8.6787	    -12.6817	
-           8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -2.2497	     -7.3406	    -11.3436	
+           8	       react	           1	         -99	           0	           3	      7.2381	    -1.23219	 -6.7961e+00	 -7.2381e+00	 -6.3199e+00	  1.1631e-07	  1.1631e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -2.2497	     -7.3406	    -11.3436	
           8	       react	           1	         -99	           0	           4	     7.44792	    -1.59012	 -6.4952e+00	 -7.4479e+00	 -6.0195e+00	  2.5047e-07	  2.5047e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.6490	     -5.9288	     -9.9318	
-           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.0000	     -1.0500	     -4.4663	     -8.4693	
+           8	       react	           1	         -99	           0	           5	     7.71092	    -2.00241	 -6.1942e+00	 -7.7109e+00	 -5.7200e+00	  5.1404e-07	  5.1404e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -1.0500	     -4.4663	     -8.4693	
           8	       react	           1	         -99	           0	           6	     7.89183	     9.81356	 -6.0005e+00	 -7.8918e+00	 -5.5278e+00	  8.0972e-07	  8.0972e-07	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.6657	     -3.5152	     -7.5182	
           8	       react	           1	         -99	           0	           7	     8.17443	     9.60703	 -5.6997e+00	 -8.1744e+00	 -5.2313e+00	  1.6364e-06	  1.6364e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	      0.0000	     -0.0727	     -2.0422	     -6.0452	
           8	       react	           1	         -99	           0	           8	     8.48037	     -2.7668	 -5.3990e+00	 -8.4804e+00	 -5.0859e+00	  0.0000e+00	  0.0000e+00	  1.7143e-06	  1.7143e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.1091	     -0.0000	     -1.3266	     -5.1114	
-           8	       react	           1	         -99	           0	           9	     8.77515	     8.98491	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
+           8	       react	           1	         -99	           0	           9	     8.77515	       8.985	 -5.0983e+00	 -8.7752e+00	 -4.8164e+00	  0.0000e+00	  0.0000e+00	  3.6971e-06	  3.6971e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.3786	      0.0000	     -0.7312	     -3.9771	
-           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	      0.0000	     -0.1746	     -2.8896	
+           8	       react	           1	         -99	           0	          10	     9.03134	    -3.37462	 -4.7979e+00	 -9.0313e+00	 -4.5510e+00	  0.0000e+00	  0.0000e+00	  7.7032e-06	  7.7032e-06	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	     -0.6440	     -0.0000	     -0.1746	     -2.8896	
-           8	       react	           1	         -99	           0	          11	     9.07064	     8.46954	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	     -0.0000	     -0.0000	     -2.1358	
+           8	       react	           1	         -99	           0	          11	     9.07064	     8.46955	 -4.6626e+00	 -9.0706e+00	 -4.2614e+00	  0.0000e+00	  0.0000e+00	  6.2948e-07	  6.2948e-07	  1.0136e-05	  1.0136e-05	  0.0000e+00	  0.0000e+00	     -0.9336	      0.0000	      0.0000	     -2.1358	
-           8	       react	           1	         -99	           0	          12	     9.22303	     8.39576	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	      0.0000	     -1.2950	
+           8	       react	           1	         -99	           0	          12	     9.22303	      8.3958	 -4.3726e+00	 -9.2230e+00	 -3.9885e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  2.1273e-05	  2.1273e-05	  0.0000e+00	  0.0000e+00	     -1.3540	     -0.2950	     -0.0000	     -1.2950	
-           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51489	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	      0.0000	     -0.7610	
+           8	       react	           1	         -99	           0	          13	     9.30283	    -3.51486	 -4.1800e+00	 -9.3028e+00	 -3.8123e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  3.3294e-05	  3.3294e-05	  0.0000e+00	  0.0000e+00	     -1.6210	     -0.4766	     -0.0000	     -0.7610	
-           8	       react	           1	         -99	           0	          14	     9.38811	     8.43829	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	      0.0000	      0.0000	
+           8	       react	           1	         -99	           0	          14	     9.38811	     8.43824	 -3.9009e+00	 -9.3881e+00	 -3.5533e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  6.3616e-05	  6.3616e-05	  9.0932e-06	  9.0932e-06	     -2.0015	     -0.7195	     -0.0000	     -0.0000	
--- a/phreeqc3-examples/ex7.out
+++ b/phreeqc3-examples/ex7.out
--- a/phreeqc3-examples/ex7.sel
+++ b/phreeqc3-examples/ex7.sel
@ -1,28 +1,28 @@
         sim	       state	    reaction	   si_CO2(g)	   si_CH4(g)	    si_N2(g)	   si_NH3(g)	    pressure	   total mol	      volume	    g_CO2(g)	    g_CH4(g)	     g_N2(g)	    g_NH3(g)	
           1	      i_soln	         -99	   -999.9990	   -999.9990	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           1	       react	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           1	       react	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  1.0000e-03	     -1.3544	     -0.4983	     -3.9804	     -8.3808	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  1.0000e-03	     -1.3544	     -0.4983	     -3.9846	     -8.3828	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  2.0000e-03	     -1.2454	     -0.1973	     -3.7279	     -8.1825	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  2.0000e-03	     -1.2454	     -0.1973	     -3.7319	     -8.1845	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  3.0000e-03	     -1.1582	     -0.0212	     -3.6047	     -8.0876	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           2	       react	  3.0000e-03	     -1.1582	     -0.0212	     -3.6085	     -8.0895	  1.1000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           2	       react	  4.0000e-03	     -1.0914	     -0.0069	     -3.4389	     -8.0244	  1.1000e+00	  5.0197e-04	  1.1134e-02	  3.7187e-05	  4.5021e-04	  1.6610e-07	  0.0000e+00	
+           2	       react	  4.0000e-03	     -1.0914	     -0.0069	     -3.4425	     -8.0262	  1.1000e+00	  5.0196e-04	  1.1134e-02	  3.7187e-05	  4.5021e-04	  1.6474e-07	  0.0000e+00	
-           2	       react	  8.0000e-03	     -0.9098	     -0.0262	     -3.0143	     -7.8874	  1.1000e+00	  2.9373e-03	  6.5142e-02	  3.3055e-04	  2.5198e-03	  2.5836e-06	  0.0000e+00	
+           2	       react	  8.0000e-03	     -0.9098	     -0.0262	     -3.0171	     -7.8889	  1.1000e+00	  2.9372e-03	  6.5141e-02	  3.3055e-04	  2.5198e-03	  2.5666e-06	  0.0000e+00	
-           2	       react	  1.6000e-02	     -0.7177	     -0.0600	     -2.5772	     -7.7536	  1.1000e+00	  8.3718e-03	  1.8563e-01	  1.4663e-03	  6.6449e-03	  2.0143e-05	  0.0000e+00	
+           2	       react	  1.6000e-02	     -0.7177	     -0.0600	     -2.5789	     -7.7545	  1.1000e+00	  8.3716e-03	  1.8562e-01	  1.4663e-03	  6.6448e-03	  2.0062e-05	  0.0000e+00	
-           2	       react	  3.2000e-02	     -0.5499	     -0.1104	     -2.1263	     -7.6101	  1.1000e+00	  2.1071e-02	  4.6708e-01	  5.4326e-03	  1.4890e-02	  1.4316e-04	  0.0000e+00	
+           2	       react	  3.2000e-02	     -0.5499	     -0.1104	     -2.1267	     -7.6103	  1.1000e+00	  2.1071e-02	  4.6708e-01	  5.4325e-03	  1.4890e-02	  1.4303e-04	  0.0000e+00	
-           2	       react	  6.4000e-02	     -0.4348	     -0.1673	     -1.7739	     -7.4984	  1.1000e+00	  5.0847e-02	  1.1268e+00	  1.7087e-02	  3.1521e-02	  7.7758e-04	  0.0000e+00	
+           2	       react	  6.4000e-02	     -0.4348	     -0.1673	     -1.7737	     -7.4983	  1.1000e+00	  5.0849e-02	  1.1269e+00	  1.7088e-02	  3.1521e-02	  7.7795e-04	  0.0000e+00	
-           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5956	     -7.4482	  1.1000e+00	  1.1309e-01	  2.5057e+00	  4.3730e-02	  6.3498e-02	  2.6073e-03	  0.0000e+00	
+           2	       react	  1.2500e-01	     -0.3738	     -0.2103	     -1.5954	     -7.4481	  1.1000e+00	  1.1309e-01	  2.5058e+00	  4.3732e-02	  6.3499e-02	  2.6085e-03	  0.0000e+00	
-           2	       react	  2.5000e-01	     -0.3427	     -0.2370	     -1.5130	     -7.4286	  1.1000e+00	  2.4478e-01	  5.4231e+00	  1.0169e-01	  1.2922e-01	  6.8255e-03	  0.0000e+00	
+           2	       react	  2.5000e-01	     -0.3427	     -0.2370	     -1.5129	     -7.4285	  1.1000e+00	  2.4478e-01	  5.4232e+00	  1.0169e-01	  1.2922e-01	  6.8273e-03	  0.0000e+00	
-           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1308e+01	  2.1949e-01	  2.6076e-01	  1.5502e-02	  0.0000e+00	
+           2	       react	  5.0000e-01	     -0.3277	     -0.2513	     -1.4759	     -7.4210	  1.1000e+00	  5.1044e-01	  1.1309e+01	  2.1950e-01	  2.6076e-01	  1.5504e-02	  0.0000e+00	
-           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5605e-01	  5.2387e-01	  3.2966e-02	  0.0000e+00	
+           2	       react	  1.0000e+00	     -0.3204	     -0.2586	     -1.4585	     -7.4178	  1.1000e+00	  1.0429e+00	  2.3104e+01	  4.5606e-01	  5.2388e-01	  3.2968e-02	  0.0000e+00	
-           3	       i_gas	         -99	     -1.5001	    -21.5524	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
+           3	       i_gas	         -99	     -1.5001	    -21.5512	   -999.9990	   -999.9990	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	  0.0000e+00	
-           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4528	     -9.5993	  6.4109e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3422e-05	  0.0000e+00	
+           3	       react	  1.0000e-03	     -1.4939	     -3.2574	     -4.4529	     -9.5994	  6.4111e-02	  6.0800e-02	  2.3190e+01	  3.0424e-02	  5.2421e-04	  3.3415e-05	  0.0000e+00	
-           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1503	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7072e-05	  0.0000e+00	
+           3	       react	  2.0000e-03	     -1.4874	     -2.9563	     -4.1504	     -9.3376	  6.5180e-02	  6.1814e-02	  2.3190e+01	  3.0880e-02	  1.0486e-03	  6.7058e-05	  0.0000e+00	
-           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1855	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0078e-04	  0.0000e+00	
+           3	       react	  3.0000e-03	     -1.4811	     -2.7802	     -3.9735	     -9.1856	  6.6249e-02	  6.2828e-02	  2.3190e+01	  3.1336e-02	  1.5730e-03	  1.0076e-04	  0.0000e+00	
-           3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8480	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3452e-04	  0.0000e+00	
+           3	       react	  4.0000e-03	     -1.4748	     -2.6552	     -3.8481	     -9.0783	  6.7318e-02	  6.3843e-02	  2.3190e+01	  3.1792e-02	  2.0975e-03	  1.3450e-04	  0.0000e+00	
-           3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5461	     -8.8235	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1954e-03	  2.6960e-04	  0.0000e+00	
+           3	       react	  8.0000e-03	     -1.4506	     -2.3542	     -3.5462	     -8.8236	  7.1596e-02	  6.7900e-02	  2.3190e+01	  3.3615e-02	  4.1953e-03	  2.6955e-04	  0.0000e+00	
-           3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2447	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3973e-04	  0.0000e+00	
+           3	       react	  1.6000e-02	     -1.4059	     -2.0531	     -3.2448	     -8.5767	  8.0152e-02	  7.6015e-02	  2.3190e+01	  3.7262e-02	  8.3911e-03	  5.3964e-04	  0.0000e+00	
-           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9439	     -8.3425	  9.7257e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0788e-03	  0.0000e+00	
+           3	       react	  3.2000e-02	     -1.3283	     -1.7522	     -2.9440	     -8.3426	  9.7258e-02	  9.2242e-02	  2.3190e+01	  4.4554e-02	  1.6782e-02	  1.0786e-03	  0.0000e+00	
-           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6441	     -8.1258	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1518e-03	  0.0000e+00	
+           3	       react	  6.4000e-02	     -1.2055	     -1.4513	     -2.6442	     -8.1259	  1.3145e-01	  1.2468e-01	  2.3190e+01	  5.9133e-02	  3.3559e-02	  2.1514e-03	  0.0000e+00	
-           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3556	     -7.9353	  1.9656e-01	  1.8648e-01	  2.3190e+01	  8.6909e-02	  6.5530e-02	  4.1820e-03	  0.0000e+00	
+           3	       react	  1.2500e-01	     -1.0385	     -1.1608	     -2.3557	     -7.9353	  1.9656e-01	  1.8647e-01	  2.3190e+01	  8.6908e-02	  6.5529e-02	  4.1813e-03	  0.0000e+00	
-           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0577	     -7.7555	  3.2979e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3071e-03	  0.0000e+00	
+           3	       react	  2.5000e-01	     -0.8204	     -0.8602	     -2.0578	     -7.7555	  3.2978e-01	  3.1300e-01	  2.3190e+01	  1.4379e-01	  1.3102e-01	  8.3061e-03	  0.0000e+00	
-           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5884	  5.9573e-01	  5.6594e-01	  2.3190e+01	  2.5750e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
+           3	       react	  5.0000e-01	     -0.5684	     -0.5600	     -1.7598	     -7.5885	  5.9573e-01	  5.6594e-01	  2.3190e+01	  2.5750e-01	  2.6196e-01	  1.6510e-02	  0.0000e+00	
-           3	       react	  1.0000e+00	     -0.2955	     -0.2603	     -1.4608	     -7.4290	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8499e-01	  5.2384e-01	  3.2919e-02	  0.0000e+00	
+           3	       react	  1.0000e+00	     -0.2955	     -0.2603	     -1.4608	     -7.4289	  1.1262e+00	  1.0719e+00	  2.3190e+01	  4.8499e-01	  5.2384e-01	  3.2922e-02	  0.0000e+00	
--- a/phreeqc3-examples/ex8.out
+++ b/phreeqc3-examples/ex8.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                                       pH  =   8.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9916
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89481
@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.326e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.946e-16
+                  Electrical balance (eq)  =   6.944e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   9
                                  Total H  = 1.110124e+02
@ -184,7 +185,7 @@ Initial solution 2.
                                       pH  =   8.000    
                                       pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9913
                          Density (g/cm³)  =   1.00266
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -193,7 +194,7 @@ Initial solution 2.
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.447e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   7.169e-16
+                  Electrical balance (eq)  =   7.200e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   9
                                  Total H  = 1.110124e+02
@ -345,7 +346,7 @@ Hfo_w
                                       pH  =   5.000      Charge balance
                                       pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9915
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -356,7 +357,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.123e-04
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.06
-                               Iterations  =  17
+                               Iterations  =  16
                                  Total H  = 1.110122e+02
                                  Total O  = 5.580609e+01
@ -371,7 +372,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
 N(0)          1.543e-06
   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
@ -483,7 +484,7 @@ Hfo_w
                                       pH  =   5.250      Charge balance
                                       pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -509,7 +510,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
 N(0)          1.111e-06
   N2              5.553e-07   5.682e-07    -6.255    -6.246     0.010     29.29
@ -621,7 +622,7 @@ Hfo_w
                                       pH  =   5.500      Charge balance
                                       pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -632,7 +633,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -8.214e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  14
+                               Iterations  =  15
                                  Total H  = 1.110123e+02
                                  Total O  = 5.580613e+01
@ -647,7 +648,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
 N(0)          7.992e-07
   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
@ -759,7 +760,7 @@ Hfo_w
                                       pH  =   5.750      Charge balance
                                       pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -785,7 +786,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
 N(0)          5.752e-07
   N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
@ -897,7 +898,7 @@ Hfo_w
                                       pH  =   6.000      Charge balance
                                       pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -908,7 +909,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -5.700e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.03
-                               Iterations  =  14
+                               Iterations  =  15
                                  Total H  = 1.110123e+02
                                  Total O  = 5.580616e+01
@ -923,7 +924,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
 N(0)          4.140e-07
   N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
@ -1035,7 +1036,7 @@ Hfo_w
                                       pH  =   6.250      Charge balance
                                       pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -1061,7 +1062,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
 N(0)          2.979e-07
   N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
@ -1173,7 +1174,7 @@ Hfo_w
                                       pH  =   6.500      Charge balance
                                       pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -1199,7 +1200,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.921   -42.911     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.956   -54.084    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.956   -54.084    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
 N(0)          2.144e-07
   N2              1.072e-07   1.097e-07    -6.970    -6.960     0.010     29.29
@ -1311,7 +1312,7 @@ Hfo_w
                                       pH  =   6.750      Charge balance
                                       pe  =  13.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -1337,7 +1338,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.170   -54.298    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.170   -54.298    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.802   -56.792     0.010     24.42
 N(0)          1.543e-07
   N2              7.715e-08   7.895e-08    -7.113    -7.103     0.010     29.29
@ -1449,7 +1450,7 @@ Hfo_w
                                       pH  =   7.000      Charge balance
                                       pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9915
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -1475,7 +1476,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
 N(0)          1.111e-07
   N2              5.553e-08   5.682e-08    -7.256    -7.246     0.010     29.29
@ -1587,7 +1588,7 @@ Hfo_w
                                       pH  =   7.250      Charge balance
                                       pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -1613,7 +1614,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
 N(0)          7.992e-08
   N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
@ -1725,7 +1726,7 @@ Hfo_w
                                       pH  =   7.500      Charge balance
                                       pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89481
@ -1751,7 +1752,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.813   -54.941    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
 N(0)          5.752e-08
   N2              2.876e-08   2.943e-08    -7.541    -7.531     0.010     29.29
@ -1863,7 +1864,7 @@ Hfo_w
                                       pH  =   7.750      Charge balance
                                       pe  =  11.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9915
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89481
@ -1889,7 +1890,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
 N(0)          4.139e-08
   N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
@ -2001,7 +2002,7 @@ Hfo_w
                                       pH  =   8.000      Charge balance
                                       pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9863
+      Specific Conductance (µS/cm,  25°C)  = 9916
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89481
@ -2012,7 +2013,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.787e-08
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.00
-                               Iterations  =  14
+                               Iterations  =  15
                                  Total H  = 1.110124e+02
                                  Total O  = 5.580622e+01
@ -2027,7 +2028,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
 N(0)          2.979e-08
   N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
@ -2173,7 +2174,7 @@ Hfo_w
                                       pH  =   5.000      Charge balance
                                       pe  =  15.095      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9912
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89479
@ -2199,10 +2200,10 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.349   -43.339     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.670   -52.798    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -57.052   -57.042     0.010     24.42
 N(0)          1.543e-06
-   N2              7.716e-07   7.896e-07    -6.113    -6.103     0.010     29.29
+   N2              7.715e-07   7.895e-07    -6.113    -6.103     0.010     29.29
 N(3)          2.412e-13
   NO2-            2.412e-13   1.817e-13   -12.618   -12.741    -0.123     25.24
 N(5)          1.000e-01
@ -2311,7 +2312,7 @@ Hfo_w
                                       pH  =   5.250      Charge balance
                                       pe  =  14.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9911
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89479
@ -2322,7 +2323,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -9.689e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05
-                               Iterations  =  22
+                               Iterations  =  23
                                  Total H  = 1.110122e+02
                                  Total O  = 5.580611e+01
@ -2337,7 +2338,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.278   -43.268     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -52.884   -53.012    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -57.017   -57.007     0.010     24.42
 N(0)          1.110e-06
   N2              5.552e-07   5.682e-07    -6.256    -6.246     0.010     29.29
@ -2449,7 +2450,7 @@ Hfo_w
                                       pH  =   5.500      Charge balance
                                       pe  =  14.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9859
+      Specific Conductance (µS/cm,  25°C)  = 9911
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89479
@ -2460,7 +2461,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -8.259e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.04
-                               Iterations  =  22
+                               Iterations  =  21
                                  Total H  = 1.110123e+02
                                  Total O  = 5.580613e+01
@ -2475,19 +2476,19 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.206   -43.196     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.099   -53.227    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.098   -53.226    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.981   -56.971     0.010     24.42
-N(0)          7.992e-07
+N(0)          7.997e-07
-   N2              3.996e-07   4.089e-07    -6.398    -6.388     0.010     29.29
+   N2              3.998e-07   4.092e-07    -6.398    -6.388     0.010     29.29
-N(3)          3.351e-13
+N(3)          3.352e-13
-   NO2-            3.351e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
+   NO2-            3.352e-13   2.525e-13   -12.475   -12.598    -0.123     25.24
 N(5)          1.000e-01
   NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.972e-02
   Na+             9.972e-02   7.828e-02    -1.001    -1.106    -0.105     -1.09
   NaOH            2.440e-20   2.497e-20   -19.613   -19.603     0.010     (0)  
-O(0)          1.998e-06
+O(0)          1.997e-06
-   O2              9.990e-07   1.022e-06    -6.000    -5.990     0.010     30.40
+   O2              9.987e-07   1.022e-06    -6.001    -5.991     0.010     30.40
 Zn            9.832e-05
   Zn+2            9.830e-05   3.697e-05    -4.007    -4.432    -0.425    -24.68
   ZnOH+           1.636e-08   1.278e-08    -7.786    -7.894    -0.107     (0)  
@ -2587,7 +2588,7 @@ Hfo_w
                                       pH  =   5.750      Charge balance
                                       pe  =  14.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9859
+      Specific Conductance (µS/cm,  25°C)  = 9911
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89479
@ -2613,7 +2614,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.135   -43.125     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.313   -53.441    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.945   -56.935     0.010     24.42
 N(0)          5.751e-07
   N2              2.876e-07   2.943e-07    -6.541    -6.531     0.010     29.29
@ -2725,7 +2726,7 @@ Hfo_w
                                       pH  =   6.000      Charge balance
                                       pe  =  13.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9911
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89479
@ -2751,7 +2752,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -43.063   -43.053     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.527   -53.655    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.909   -56.899     0.010     24.42
 N(0)          4.139e-07
   N2              2.070e-07   2.118e-07    -6.684    -6.674     0.010     29.29
@ -2863,7 +2864,7 @@ Hfo_w
                                       pH  =   6.250      Charge balance
                                       pe  =  13.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9912
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -2889,7 +2890,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.992   -42.982     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.741   -53.869    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.874   -56.864     0.010     24.42
 N(0)          2.979e-07
   N2              1.490e-07   1.524e-07    -6.827    -6.817     0.010     29.29
@ -3001,7 +3002,7 @@ Hfo_w
                                       pH  =   6.500      Charge balance
                                       pe  =  13.380      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9860
+      Specific Conductance (µS/cm,  25°C)  = 9912
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3025,21 +3026,21 @@ Hfo_w
   OH-             4.189e-08   3.190e-08    -7.378    -7.496    -0.118     -3.73
   H2O             5.551e+01   9.966e-01     1.744    -0.001     0.000     18.07
 H(0)          0.000e+00
-   H2              0.000e+00   0.000e+00   -42.921   -42.910     0.010     28.61
+   H2              0.000e+00   0.000e+00   -42.920   -42.910     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -53.955   -54.084    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -53.955   -54.083    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.838   -56.828     0.010     24.42
-N(0)          2.145e-07
+N(0)          2.146e-07
-   N2              1.072e-07   1.097e-07    -6.970    -6.960     0.010     29.29
+   N2              1.073e-07   1.098e-07    -6.969    -6.959     0.010     29.29
-N(3)          6.471e-13
+N(3)          6.472e-13
-   NO2-            6.471e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
+   NO2-            6.472e-13   4.875e-13   -12.189   -12.312    -0.123     25.24
 N(5)          1.000e-01
   NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.978e-02
   Na+             9.978e-02   7.833e-02    -1.001    -1.106    -0.105     -1.09
   NaOH            2.442e-19   2.499e-19   -18.612   -18.602     0.010     (0)  
-O(0)          5.359e-07
+O(0)          5.358e-07
-   O2              2.679e-07   2.742e-07    -6.572    -6.562     0.010     30.40
+   O2              2.679e-07   2.741e-07    -6.572    -6.562     0.010     30.40
 Zn            9.075e-05
   Zn+2            9.059e-05   3.407e-05    -4.043    -4.468    -0.425    -24.68
   ZnOH+           1.507e-07   1.177e-07    -6.822    -6.929    -0.107     (0)  
@ -3139,7 +3140,7 @@ Hfo_w
                                       pH  =   6.750      Charge balance
                                       pe  =  13.094      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9912
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3165,18 +3166,18 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.849   -42.839     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.169   -54.297    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.802   -56.792     0.010     24.42
+   NH3             0.000e+00   0.000e+00   -56.801   -56.791     0.010     24.42
-N(0)          1.545e-07
+N(0)          1.546e-07
-   N2              7.727e-08   7.907e-08    -7.112    -7.102     0.010     29.29
+   N2              7.731e-08   7.911e-08    -7.112    -7.102     0.010     29.29
 N(3)          7.630e-13
-   NO2-            7.630e-13   5.748e-13   -12.117   -12.240    -0.123     25.24
+   NO2-            7.630e-13   5.749e-13   -12.117   -12.240    -0.123     25.24
 N(5)          1.000e-01
   NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.980e-02
   Na+             9.980e-02   7.835e-02    -1.001    -1.106    -0.105     -1.09
   NaOH            4.343e-19   4.444e-19   -18.362   -18.352     0.010     (0)  
-O(0)          3.855e-07
+O(0)          3.854e-07
   O2              1.927e-07   1.972e-07    -6.715    -6.705     0.010     30.40
 Zn            8.484e-05
   Zn+2            8.458e-05   3.181e-05    -4.073    -4.497    -0.425    -24.68
@ -3277,7 +3278,7 @@ Hfo_w
                                       pH  =   7.000      Charge balance
                                       pe  =  12.809      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3303,7 +3304,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.778   -42.768     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.384   -54.512    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.767   -56.757     0.010     24.42
 N(0)          1.110e-07
   N2              5.552e-08   5.682e-08    -7.256    -7.246     0.010     29.29
@ -3415,7 +3416,7 @@ Hfo_w
                                       pH  =   7.250      Charge balance
                                       pe  =  12.523      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3426,7 +3427,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -2.512e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
+                               Iterations  =  25
                                  Total H  = 1.110125e+02
                                  Total O  = 5.580627e+01
@ -3441,19 +3442,19 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.706   -42.696     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.598   -54.727    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.599   -54.727    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.731   -56.721     0.010     24.42
-N(0)          7.993e-08
+N(0)          7.992e-08
-   N2              3.997e-08   4.090e-08    -7.398    -7.388     0.010     29.29
+   N2              3.996e-08   4.089e-08    -7.398    -7.388     0.010     29.29
 N(3)          1.060e-12
-   NO2-            1.060e-12   7.985e-13   -11.975   -12.098    -0.123     25.24
+   NO2-            1.060e-12   7.984e-13   -11.975   -12.098    -0.123     25.24
 N(5)          1.000e-01
   NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.985e-02
   Na+             9.985e-02   7.839e-02    -1.001    -1.106    -0.105     -1.09
   NaOH            1.374e-18   1.406e-18   -17.862   -17.852     0.010     (0)  
 O(0)          1.998e-07
-   O2              9.989e-08   1.022e-07    -7.000    -6.990     0.010     30.40
+   O2              9.990e-08   1.022e-07    -7.000    -6.990     0.010     30.40
 Zn            6.248e-05
   Zn+2            6.181e-05   2.325e-05    -4.209    -4.634    -0.425    -24.68
   ZnOH+           5.783e-07   4.517e-07    -6.238    -6.345    -0.107     (0)  
@ -3553,7 +3554,7 @@ Hfo_w
                                       pH  =   7.500      Charge balance
                                       pe  =  12.237      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9861
+      Specific Conductance (µS/cm,  25°C)  = 9913
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3579,10 +3580,10 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.635   -42.625     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -54.812   -54.940    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -54.812   -54.940    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.695   -56.685     0.010     24.42
-N(0)          5.760e-08
+N(0)          5.759e-08
-   N2              2.880e-08   2.947e-08    -7.541    -7.531     0.010     29.29
+   N2              2.879e-08   2.947e-08    -7.541    -7.531     0.010     29.29
 N(3)          1.250e-12
   NO2-            1.250e-12   9.414e-13   -11.903   -12.026    -0.123     25.24
 N(5)          1.000e-01
@ -3591,7 +3592,7 @@ Na            9.988e-02
   Na+             9.988e-02   7.841e-02    -1.001    -1.106    -0.105     -1.09
   NaOH            2.444e-18   2.501e-18   -17.612   -17.602     0.010     (0)  
 O(0)          1.437e-07
-   O2              7.185e-08   7.353e-08    -7.144    -7.134     0.010     30.40
+   O2              7.186e-08   7.353e-08    -7.144    -7.134     0.010     30.40
 Zn            4.944e-05
   Zn+2            4.841e-05   1.821e-05    -4.315    -4.740    -0.425    -24.68
   ZnOH+           8.055e-07   6.292e-07    -6.094    -6.201    -0.107     (0)  
@ -3690,8 +3691,8 @@ Hfo_w
 ----------------------------Description of solution----------------------------
                                       pH  =   7.750      Charge balance
-                                       pe  =  11.951      Adjusted to redox equilibrium
+                                       pe  =  11.952      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3702,7 +3703,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -2.080e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  23
+                               Iterations  =  25
                                  Total H  = 1.110126e+02
                                  Total O  = 5.580632e+01
@ -3717,19 +3718,19 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.563   -42.553     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.025   -55.153    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.027   -55.155    -0.128     18.15
-   NH3             0.000e+00   0.000e+00   -56.657   -56.647     0.010     24.42
+   NH3             0.000e+00   0.000e+00   -56.659   -56.649     0.010     24.42
-N(0)          4.167e-08
+N(0)          4.139e-08
-   N2              2.083e-08   2.132e-08    -7.681    -7.671     0.010     29.29
+   N2              2.070e-08   2.118e-08    -7.684    -7.674     0.010     29.29
-N(3)          1.475e-12
+N(3)          1.473e-12
-   NO2-            1.475e-12   1.111e-12   -11.831   -11.954    -0.123     25.24
+   NO2-            1.473e-12   1.109e-12   -11.832   -11.955    -0.123     25.24
 N(5)          1.000e-01
   NO3-            1.000e-01   7.534e-02    -1.000    -1.123    -0.123     29.77
 Na            9.991e-02
   Na+             9.991e-02   7.844e-02    -1.000    -1.105    -0.105     -1.09
   NaOH            4.348e-18   4.449e-18   -17.362   -17.352     0.010     (0)  
-O(0)          1.032e-07
+O(0)          1.035e-07
-   O2              5.161e-08   5.281e-08    -7.287    -7.277     0.010     30.40
+   O2              5.174e-08   5.295e-08    -7.286    -7.276     0.010     30.40
 Zn            3.752e-05
   Zn+2            3.594e-05   1.352e-05    -4.444    -4.869    -0.425    -24.68
   ZnOH+           1.063e-06   8.307e-07    -5.973    -6.081    -0.107     (0)  
@ -3745,7 +3746,7 @@ Zn            3.752e-05
  H2(g)           -39.45    -42.55   -3.10  H2
  H2O(g)           -1.50     -0.00    1.50  H2O
  N2(g)            -4.50     -7.67   -3.18  N2
-  NH3(g)          -58.44    -56.65    1.80  NH3
+  NH3(g)          -58.45    -56.65    1.80  NH3
  O2(g)            -4.38     -7.28   -2.89  O2
  Zn(OH)2(e)       -0.87     10.63   11.50  Zn(OH)2
@ -3829,7 +3830,7 @@ Hfo_w
                                       pH  =   8.000      Charge balance
                                       pe  =  11.666      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 9862
+      Specific Conductance (µS/cm,  25°C)  = 9914
                          Density (g/cm³)  =   1.00265
                               Volume (L)  =   1.00583
                        Viscosity (mPa s)  =   0.89480
@ -3840,7 +3841,7 @@ Hfo_w
                         Temperature (°C)  =  25.00
                  Electrical balance (eq)  =  -1.854e-05
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.01
-                               Iterations  =  25
+                               Iterations  =  24
                                  Total H  = 1.110127e+02
                                  Total O  = 5.580635e+01
@ -3855,7 +3856,7 @@ Hfo_w
 H(0)          0.000e+00
   H2              0.000e+00   0.000e+00   -42.492   -42.482     0.010     28.61
 N(-3)         0.000e+00
-   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.17
+   NH4+            0.000e+00   0.000e+00   -55.241   -55.369    -0.128     18.15
   NH3             0.000e+00   0.000e+00   -56.624   -56.614     0.010     24.42
 N(0)          2.979e-08
   N2              1.490e-08   1.524e-08    -7.827    -7.817     0.010     29.29
@ -3866,8 +3867,8 @@ N(5)          1.000e-01
 Na            9.993e-02
   Na+             9.993e-02   7.845e-02    -1.000    -1.105    -0.105     -1.09
   NaOH            7.734e-18   7.914e-18   -17.112   -17.102     0.010     (0)  
-O(0)          7.448e-08
+O(0)          7.447e-08
-   O2              3.724e-08   3.811e-08    -7.429    -7.419     0.010     30.40
+   O2              3.724e-08   3.810e-08    -7.429    -7.419     0.010     30.40
 Zn            2.762e-05
   Zn+2            2.514e-05   9.458e-06    -4.600    -5.024    -0.425    -24.68
   ZnOH+           1.323e-06   1.033e-06    -5.878    -5.986    -0.107     (0)  
--- a/phreeqc3-examples/ex8.sel
+++ b/phreeqc3-examples/ex8.sel
@ -12,16 +12,16 @@
          15	       react	           1	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 3.80557e-07	   0.0999953	           1	-1.01328e-05	 -0.00506665	  1.1918e-09	  4.0447e-09	  9.4738e-08	
          16	       react	           1	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 7.23295e-07	   0.0999982	           1	-4.96214e-06	 -0.00248112	  4.2167e-10	  4.0771e-09	  9.5483e-08	
          17	       react	           1	         -99	           0	           1	           8	      11.666	         -99	      25.000	  1.3124e-06	    0.100001	           1	 -1.7871e-08	 -8.9354e-06	  1.4817e-10	  4.0887e-09	  9.5749e-08	
-          20	       react	           2	         -99	           0	           1	           5	     15.0945	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
+          20	       react	           2	         -99	           0	           1	           5	     15.0946	         -99	      25.000	-1.21096e-05	    0.100042	    0.999998	-0.000112354	  -0.0562096	  9.9686e-05	  1.3167e-08	  2.9577e-07	
          21	       react	           2	         -99	           0	           1	        5.25	     14.8088	         -99	      25.000	-6.80176e-06	     0.10005	    0.999998	-9.68903e-05	  -0.0484692	  9.9221e-05	  3.6026e-08	  7.3398e-07	
          22	       react	           2	         -99	           0	           1	         5.5	     14.5231	         -99	      25.000	-3.81085e-06	    0.100056	    0.999998	-8.25933e-05	   -0.041314	  9.8302e-05	  9.7147e-08	  1.5849e-06	
          23	       react	           2	         -99	           0	           1	        5.75	     14.2374	         -99	      25.000	 -2.1182e-06	    0.100062	    0.999999	-6.96993e-05	   -0.034862	  9.6949e-05	  2.5852e-07	  2.7639e-06	
-          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82071e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
+          24	       react	           2	         -99	           0	           1	           6	     13.9517	         -99	      25.000	-1.14729e-06	    0.100066	    0.999999	-5.82072e-05	  -0.0291122	  9.5439e-05	  6.8198e-07	  3.8284e-06	
          25	       react	           2	         -99	           0	           1	        6.25	      13.666	         -99	      25.000	-5.67452e-07	    0.100069	    0.999999	 -4.8109e-05	  -0.0240603	  9.3655e-05	  1.7788e-06	  4.4775e-06	
          26	       react	           2	         -99	           0	           1	         6.5	     13.3802	         -99	      25.000	-1.82222e-07	    0.100071	           1	-3.95664e-05	  -0.0197871	  9.0590e-05	  4.4736e-06	  4.7812e-06	
          27	       react	           2	         -99	           0	           1	        6.75	     13.0945	         -99	      25.000	 1.33839e-07	    0.100068	           1	-3.28749e-05	  -0.0164401	  8.4578e-05	  1.0254e-05	  4.9050e-06	
          28	       react	           2	         -99	           0	           1	           7	     12.8088	         -99	      25.000	  4.7235e-07	     0.10006	           1	-2.81879e-05	  -0.0140959	  7.4599e-05	  2.0021e-05	  4.9534e-06	
          29	       react	           2	         -99	           0	           1	        7.25	     12.5231	         -99	      25.000	 9.25371e-07	    0.100049	           1	-2.51184e-05	  -0.0125608	  6.1808e-05	  3.2551e-05	  4.9732e-06	
          30	       react	           2	         -99	           0	           1	         7.5	     12.2374	         -99	      25.000	 1.63108e-06	    0.100037	           1	-2.28778e-05	  -0.0114402	  4.8410e-05	  4.5580e-05	  4.9823e-06	
-          31	       react	           2	         -99	           0	           1	        7.75	     11.9514	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
+          31	       react	           2	         -99	           0	           1	        7.75	     11.9517	         -99	      25.000	 2.83165e-06	    0.100026	           1	-2.08025e-05	  -0.0104023	  3.5937e-05	  5.7490e-05	  4.9870e-06	
          32	       react	           2	         -99	           0	           1	           8	      11.666	         -99	      25.000	 4.94809e-06	    0.100017	           1	-1.85413e-05	 -0.00927139	  2.5143e-05	  6.7388e-05	  4.9897e-06	
--- a/phreeqc3-examples/ex9.out
+++ b/phreeqc3-examples/ex9.out
@ -13,6 +13,7 @@ Reading data base.
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
 	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@ -178,7 +179,7 @@ Initial solution 1.
                                       pH  =   7.000    
                                       pe  =  13.629      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1190
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -187,7 +188,7 @@ Initial solution 1.
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.310e-07
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.834e-18
+                  Electrical balance (eq)  =   5.948e-19
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =   9
                                  Total H  = 1.110124e+02
@ -270,7 +271,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
                                       pH  =   6.045      Charge balance
                                       pe  =  14.585      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1191
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -279,7 +280,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -2.669e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.298e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.157e-16
+                  Electrical balance (eq)  =   8.244e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  = 208 (195 overall)
                                  Total H  = 1.110124e+02
@ -371,7 +372,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
                                       pH  =   5.807      Charge balance
                                       pe  =  14.823      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1192
+      Specific Conductance (µS/cm,  25°C)  = 1191
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -380,7 +381,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -1.858e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.041e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   8.186e-16
+                  Electrical balance (eq)  =   8.307e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  27
                                  Total H  = 1.110124e+02
@ -472,7 +473,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
                                       pH  =   5.522      Charge balance
                                       pe  =  15.107      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1193
+      Specific Conductance (µS/cm,  25°C)  = 1192
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -481,7 +482,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.073e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   3.670e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   9.113e-16
+                  Electrical balance (eq)  =   9.165e-16
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  67
                                  Total H  = 1.110124e+02
@ -573,7 +574,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
                                       pH  =   5.324      Charge balance
                                       pe  =  15.305      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1194
+      Specific Conductance (µS/cm,  25°C)  = 1192
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -582,7 +583,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.928e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   5.641e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.893e-15
+                  Electrical balance (eq)  =   6.899e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  26
                                  Total H  = 1.110124e+02
@ -674,7 +675,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.731e-07
                                       pH  =   5.195      Charge balance
                                       pe  =  15.435      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1194
+      Specific Conductance (µS/cm,  25°C)  = 1193
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -775,7 +776,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
                                       pH  =   5.072      Charge balance
                                       pe  =  15.557      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1195
+      Specific Conductance (µS/cm,  25°C)  = 1194
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00315
                        Viscosity (mPa s)  =   0.89124
@ -784,7 +785,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.071e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   9.960e-06
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.916e-15
+                  Electrical balance (eq)  =   6.927e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  24
                                  Total H  = 1.110124e+02
@ -876,7 +877,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
                                       pH  =   4.976      Charge balance
                                       pe  =  15.653      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1196
+      Specific Conductance (µS/cm,  25°C)  = 1194
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00314
                        Viscosity (mPa s)  =   0.89124
@ -885,7 +886,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -6.211e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.244e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.904e-15
+                  Electrical balance (eq)  =   6.924e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  23
                                  Total H  = 1.110124e+02
@ -977,7 +978,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
                                       pH  =   4.882      Charge balance
                                       pe  =  15.748      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1197
+      Specific Conductance (µS/cm,  25°C)  = 1195
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00314
                        Viscosity (mPa s)  =   0.89124
@ -986,7 +987,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -7.790e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.556e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   6.902e-15
+                  Electrical balance (eq)  =   6.927e-15
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  23
                                  Total H  = 1.110124e+02
@ -1078,7 +1079,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
                                       pH  =   4.827      Charge balance
                                       pe  =  15.803      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1197
+      Specific Conductance (µS/cm,  25°C)  = 1196
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00314
                        Viscosity (mPa s)  =   0.89124
@ -1087,7 +1088,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -5.440e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.774e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.314e-14
+                  Electrical balance (eq)  =   5.316e-14
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  20
                                  Total H  = 1.110124e+02
@ -1179,7 +1180,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
                                       pH  =   4.788      Charge balance
                                       pe  =  15.842      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1198
+      Specific Conductance (µS/cm,  25°C)  = 1197
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00314
                        Viscosity (mPa s)  =   0.89124
@ -1188,7 +1189,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -4.315e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   1.946e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.623e-14
+                  Electrical balance (eq)  =   5.627e-14
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  20
                                  Total H  = 1.110124e+02
@ -1280,7 +1281,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
                                       pH  =   4.758      Charge balance
                                       pe  =  15.871      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 1198
+      Specific Conductance (µS/cm,  25°C)  = 1197
                          Density (g/cm³)  =   0.99747
                               Volume (L)  =   1.00314
                        Viscosity (mPa s)  =   0.89124
@ -1289,7 +1290,7 @@ O2(g)            -0.67    -3.56     -2.89    1.000e+01   1.000e+01  -3.633e-07
                       Mass of water (kg)  =   1.000e+00
                 Total alkalinity (eq/kg)  =   2.091e-05
                         Temperature (°C)  =  25.00
-                  Electrical balance (eq)  =   5.664e-14
+                  Electrical balance (eq)  =   5.669e-14
 Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.00
                               Iterations  =  20
                                  Total H  = 1.110124e+02
--- a/phreeqc3-examples/radial
+++ b/phreeqc3-examples/radial
@ -9,137 +9,137 @@ SOLUTION 4; -water   1.3963e-03
 # cells in Opalinus Clay...	
-SOLUTION 5; -water   7.7322e-05	
+SOLUTION 5; -water   7.2695e-05	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 5; -equil 5;	
- Su_ 3.8224e-04  5.2840e+05   6.6087e-04	
+ Su_ 5.4363e-04  5.2840e+05   6.6087e-04	
 Su_ii 7.4371e-06	
 Su_fes 6.9841e-07	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 5; -equil 5;	
- X 4.6718e-04
+ X 5.8893e-04
-SOLUTION 6; -water   9.5113e-05	
+SOLUTION 6; -water   8.9423e-05	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 6; -equil 6;	
- Su_ 4.7019e-04  5.2840e+05   8.1293e-04	
+ Su_ 6.6871e-04  5.2840e+05   8.1293e-04	
 Su_ii 9.1484e-06	
 Su_fes 8.5911e-07	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 6; -equil 6;	
- X 5.7468e-04
+ X 7.2444e-04
-SOLUTION 7; -water   1.1291e-04	
+SOLUTION 7; -water   1.0615e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 7; -equil 7;	
- Su_ 5.5814e-04  5.2840e+05   9.6500e-04	
+ Su_ 7.9380e-04  5.2840e+05   9.6500e-04	
 Su_ii 1.0860e-05	
 Su_fes 1.0198e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 7; -equil 7;	
- X 6.8218e-04
+ X 8.5995e-04
-SOLUTION 8; -water   1.3070e-04	
+SOLUTION 8; -water   1.2288e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 8; -equil 8;	
- Su_ 6.4610e-04  5.2840e+05   1.1171e-03	
+ Su_ 9.1889e-04  5.2840e+05   1.1171e-03	
 Su_ii 1.2571e-05	
 Su_fes 1.1805e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 8; -equil 8;	
- X 7.8967e-04
+ X 9.9547e-04
-SOLUTION 9; -water   1.4849e-04	
+SOLUTION 9; -water   1.3960e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 9; -equil 9;	
- Su_ 7.3405e-04  5.2840e+05   1.2691e-03	
+ Su_ 1.0440e-03  5.2840e+05   1.2691e-03	
 Su_ii 1.4282e-05	
 Su_fes 1.3412e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 9; -equil 9;	
- X 8.9717e-04
+ X 1.1310e-03
-SOLUTION 10; -water   1.6628e-04	
+SOLUTION 10; -water   1.5633e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 10; -equil 10;	
- Su_ 8.2200e-04  5.2840e+05   1.4212e-03	
+ Su_ 1.1691e-03  5.2840e+05   1.4212e-03	
 Su_ii 1.5994e-05	
 Su_fes 1.5019e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 10; -equil 10;	
- X 1.0047e-03
+ X 1.2665e-03
-SOLUTION 11; -water   1.8407e-04	
+SOLUTION 11; -water   1.7306e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 11; -equil 11;	
- Su_ 9.0996e-04  5.2840e+05   1.5733e-03	
+ Su_ 1.2942e-03  5.2840e+05   1.5733e-03	
 Su_ii 1.7705e-05	
 Su_fes 1.6626e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 11; -equil 11;	
- X 1.1122e-03
+ X 1.4020e-03
-SOLUTION 12; -water   2.0186e-04	
+SOLUTION 12; -water   1.8979e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 12; -equil 12;	
- Su_ 9.9791e-04  5.2840e+05   1.7253e-03	
+ Su_ 1.4192e-03  5.2840e+05   1.7253e-03	
 Su_ii 1.9416e-05	
 Su_fes 1.8233e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 12; -equil 12;	
- X 1.2197e-03
+ X 1.5375e-03
-SOLUTION 13; -water   2.1966e-04	
+SOLUTION 13; -water   2.0651e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 13; -equil 13;	
- Su_ 1.0859e-03  5.2840e+05   1.8774e-03	
+ Su_ 1.5443e-03  5.2840e+05   1.8774e-03	
 Su_ii 2.1127e-05	
 Su_fes 1.9840e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 13; -equil 13;	
- X 1.3272e-03
+ X 1.6730e-03
-SOLUTION 14; -water   2.3745e-04	
+SOLUTION 14; -water   2.2324e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 14; -equil 14;	
- Su_ 1.1738e-03  5.2840e+05   2.0295e-03	
+ Su_ 1.6694e-03  5.2840e+05   2.0295e-03	
 Su_ii 2.2839e-05	
 Su_fes 2.1448e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 14; -equil 14;	
- X 1.4347e-03
+ X 1.8085e-03
-SOLUTION 15; -water   2.5524e-04	
+SOLUTION 15; -water   2.3997e-04	
 pH 7.6; pe 14 O2(g) -1.0; temp 23
 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476	
 SURFACE 15; -equil 15;	
- Su_ 1.2618e-03  5.2840e+05   2.1815e-03	
+ Su_ 1.7945e-03  5.2840e+05   2.1815e-03	
 Su_ii 2.4550e-05	
 Su_fes 2.3055e-06	
- -Donnan 1.6711e-09	
+ -Donnan 1.6843e-09 viscosity calc correct  false	
 EXCHANGE 15; -equil 15;	
- X 1.5422e-03
+ X 1.9441e-03
 # tracer-out filter cells...	
@ -170,18 +170,18 @@ END
 # mixing factors...	
 MIX 3;           4  6.6932e-04	
-MIX 4;           5  1.9640e-04	
+MIX 4;           5  1.9357e-04	
-MIX 5;           6  1.5725e-04	
+MIX 5;           6  1.5439e-04	
-MIX 6;           7  1.8971e-04	
+MIX 6;           7  1.8625e-04	
-MIX 7;           8  2.2216e-04	
+MIX 7;           8  2.1811e-04	
-MIX 8;           9  2.5461e-04	
+MIX 8;           9  2.4997e-04	
-MIX 9;          10  2.8706e-04	
+MIX 9;          10  2.8183e-04	
-MIX 10;          11  3.1951e-04	
+MIX 10;          11  3.1369e-04	
-MIX 11;          12  3.5196e-04	
+MIX 11;          12  3.4555e-04	
-MIX 12;          13  3.8441e-04	
+MIX 12;          13  3.7741e-04	
-MIX 13;          14  4.1686e-04	
+MIX 13;          14  4.0927e-04	
-MIX 14;          15  4.4931e-04	
+MIX 14;          15  4.4113e-04	
-MIX 15;          16  7.7653e-04	
+MIX 15;          16  7.6509e-04	
 MIX 16;          17  4.2533e-03	        
 END	  
 TRANSPORT	
@ -189,8 +189,8 @@ TRANSPORT
 -shifts 1120	
 -flow diff; -cells 1; -bcon 1 2; -stag 15	
 -time   1.5429e+03	
- -multi_D true   2.5000e-09  1.5900e-01 0.0 9.9000e-01	
+ -multi_D true   2.5000e-09  1.5900e-01 0.0 1	
- -interlayer_D false 0.001 0.0 1300	
+ -interlayer_D true 0.001 0.0 1300	
 -punch_fr 14; -punch_c 17	
 USER_GRAPH 1 Example 21
@ -207,41 +207,3 @@ USER_GRAPH 1 Example 21
 60 put(a, 2)	
 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
 END	
 TRANSPORT	 
 -shifts 0	
 -punch_fr 2; -punch_c 3-17	
 USER_GRAPH 1; -detach	
 USER_GRAPH 5 Example 21
 -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"	
 -axis_scale x_axis 0 2.2220e+01	
 -axis_scale y_axis 0 1.2e-9	
 -axis_scale sy_axis 0 1.2e-9	
 -axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"	
 -headings Hto_free Hto_tot	
 -plot_concentration_vs x	
 -initial_solutions true	
 10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)	
 20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60	
 30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03	
 40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03	
 50 GOTO 200	
 60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03	
 70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90	
 80 GOTO 200	
 90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03	
 100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03	
 110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03	
 200 y1 = TOT("Hto")	
 210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus	
 220 IF cell_no = 3 THEN put(y1, 15)	
 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400	
 240 y2 = SYS("Hto") / (tot("water") + edl("water"))	
 250 REM y2 = y2 / 1.4281e+01# conc / kg solid	
 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2	
 270 IF (cell_no > 6) THEN GOTO 400	
 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None	
 290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None	
 300 put(0, 15)	
 400 put(xval, 14)	        
 END	
--- a/poet/test/testPhreeqcEngine.cpp
+++ b/poet/test/testPhreeqcEngine.cpp
@ -29,8 +29,8 @@ POET_TEST(PhreeqcEngineStep) {
  EXPECT_NO_THROW(engine.runCell(cell_values, 100));
  for (std::size_t i = 0; i < cell_values.size(); ++i) {
-    // ignore H(0) and O(0)
+    // ignore Charge, H(0) and O(0)
-    if (i == 4 || i == 5) {
+    if (i >= 3 && i <= 5) {
      continue;
    }
    EXPECT_NEAR(cell_values[i], base_test::expected_values[i],
--- a/src/IPhreeqc.cpp
+++ b/src/IPhreeqc.cpp
@ -892,7 +892,7 @@ void IPhreeqc::SetBasicCallback(double (*fcn)(double x1, double x2, const char *
 	this->PhreeqcPtr->register_basic_callback(fcn, cookie1);
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l))
+void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	this->PhreeqcPtr->register_fortran_basic_callback(fcn);
 }
@ -1017,8 +1017,13 @@ int IPhreeqc::test_db(void)
 {
 	std::ostringstream oss;
 	int sn = this->PhreeqcPtr->next_user_number(Keywords::KEY_SOLUTION);
-	oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn;
+	//oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn;
-
+	oss << "SOLUTION " << sn << ";";
 	if (this->PhreeqcPtr->llnl_temp.size() > 0)
 	{
 		oss << "-temp " << this->PhreeqcPtr->llnl_temp[0] << ";";
 	}
 	oss << "DELETE; -solution " << sn;
 	this->PhreeqcPtr->set_reading_database(TRUE);
 	int n = this->RunString(oss.str().c_str());
 	this->PhreeqcPtr->set_reading_database(FALSE);
--- a/src/IPhreeqc.h
+++ b/src/IPhreeqc.h
@ -6,6 +6,10 @@
 #include "Var.h"
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 #include <stddef.h>
 #endif
 /**
 * @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@)
 *
@ -1707,7 +1711,7 @@ Headings
 *  @include ic
 */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	IPQ_DLL_EXPORT IPQ_RESULT  SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
--- a/src/IPhreeqc.hpp
+++ b/src/IPhreeqc.hpp
@ -718,7 +718,7 @@ public:
 	 *  @see                    SetBasicCallback
 	 */
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l));
+	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
 	void                     SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
--- a/src/IPhreeqcLib.cpp
+++ b/src/IPhreeqcLib.cpp
@ -802,7 +802,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo
 #if !defined(R_SO)
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
 	if (IPhreeqcPtr)
--- a/src/IPhreeqc_interface_F.cpp
+++ b/src/IPhreeqc_interface_F.cpp
@ -414,7 +414,7 @@ RunStringF(int *id, char* input)
 }
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
--- a/src/IPhreeqc_interface_F.h
+++ b/src/IPhreeqc_interface_F.h
@ -133,7 +133,7 @@ extern "C" {
  IPQ_DLL_EXPORT int        RunFileF(int *id, char* filename);
  IPQ_DLL_EXPORT int        RunStringF(int *id, char* input);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
 #else
  IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l));
 #endif
--- a/src/fimpl.h
+++ b/src/fimpl.h
@ -208,7 +208,7 @@ IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(runstring, RUNSTRING, runstring_, RUNS
 {
 	return RunStringF(id, input, len);
 }
-IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+IPQ_DLL_EXPORT int  IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return SetBasicFortranCallbackF(id, fcn);
 }
--- a/src/fwrap.cpp
+++ b/src/fwrap.cpp
@ -482,7 +482,7 @@ RunStringF(int *id, char* input, size_t input_length)
 }
 IPQ_RESULT
-SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l))
+SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
 {
 	return ::SetBasicFortranCallback(*id, fcn);
 }
--- a/src/fwrap.h
+++ b/src/fwrap.h
@ -135,7 +135,7 @@ extern "C" {
  int        RunAccumulatedF(int *id);
  int        RunFileF(int *id, char* filename, size_t filename_length);
  int        RunStringF(int *id, char* input, size_t input_length);
-  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l));
+  IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
  IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n);
  IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length);
  IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on);
--- a/src/phreeqcpp/PBasic.cpp
+++ b/src/phreeqcpp/PBasic.cpp
@ -24,6 +24,16 @@
 #define toklength       20
 typedef long chset[9];
 #if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
 #  define nullptr NULL
 #endif
 #if __cplusplus < 201103L // Check if C++ standard is pre-C++11
 #  ifndef nullptr
 #    define nullptr NULL
 #  endif
 #endif
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
 #define new DEBUG_NEW
@ -1346,6 +1356,9 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokget:
 			output_msg("GET");
 			break;
 		case tokget_:
 			output_msg("GET$");
 			break;
 		case tokget_por:
 			output_msg("GET_POR");
 			break;
@ -1452,6 +1465,18 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokparm:
 			output_msg("PARM");
 			break;
 		case tokrate_pk:
 			output_msg("RATE_PK");
 			break;
 		case tokrate_svd:
 			output_msg("RATE_SVD");
 			break;
 		case tokrate_hermanska:
 			output_msg("RATE_HERMANSKA");
 			break;
 		case tokmeang:
 			output_msg("MEANG");
 			break;
 		case tokpercent_error:
 			output_msg("PERCENT_ERROR");
 			break;
@ -1488,6 +1513,9 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokput:
 			output_msg("PUT");
 			break;
 		case tokput_:
 			output_msg("PUT$");
 			break;
 		case tokqbrn:
 			output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2)
 			break;
@ -1530,6 +1558,14 @@ listtokens(FILE * f, tokenrec * l_buf)
 		case tokspecies_formula_:
 			output_msg("SPECIES_FORMULA$");
 			break;
 		case tokphase_equation:
 		case tokphase_equation_:
 			output_msg("PHASE_EQUATION$");
 			break;
 		case tokspecies_equation:
 		case tokspecies_equation_:
 			output_msg("SPECIES_EQUATION$");
 			break;
 		case toksr:
 			output_msg("SR");
 			break;
@ -2660,6 +2696,51 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 	case tokget_:
 	{
 		std::ostringstream oss;
 		require(toklp, LINK);
 		/* get first subscript */
 		if (LINK->t != NULL && LINK->t->kind != tokrp)
 		{
 			i = intexpr(LINK);
 			oss << i << ",";
 		}
 		/* get other subscripts */
 		for (;;)
 		{
 			if (LINK->t != NULL && LINK->t->kind == tokcomma)
 			{
 				LINK->t = LINK->t->next;
 				j = intexpr(LINK);
 				oss << j << ",";
 			}
 			else
 			{
 				/* get right parentheses */
 				require(tokrp, LINK);
 				break;
 			}
 		}
 		if (parse_all)
 		{
 			n.UU.val = 1;
 		}
 		else
 		{
 			n.stringval = true;
 			n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
 			if (n.UU.sval == NULL)
 				PhreeqcPtr->malloc_error();
 			std::map<std::string, std::string>::iterator it = PhreeqcPtr->save_strings.find(oss.str());
 			n.UU.sval = (it == PhreeqcPtr->save_strings.end()) ? strcpy(n.UU.sval, "unknown") :
 				strcpy(n.UU.sval, it->second.c_str());
 		}
 		break;
 	}
 	case tokget:
 	{
 		std::ostringstream oss;
@ -2699,7 +2780,6 @@ factor(struct LOC_exec * LINK)
 		}
 		break;
 	}
 	case tokget_por:
 	{
 		i = intfactor(LINK);
@ -3149,13 +3229,15 @@ factor(struct LOC_exec * LINK)
 	case tokpad_:
 	case tokpad:
 	{
 		char* str;
 		n.stringval = true;
 		require(toklp, LINK);
-		string1 = stringfactor(STR1, LINK);
+		str = strexpr(LINK);
 		require(tokcomma, LINK);
 		i = intexpr(LINK);
 		require(tokrp, LINK);
-		n.UU.sval = PhreeqcPtr->string_pad(string1, i);
+		n.UU.sval = PhreeqcPtr->string_pad(str, i);
 		PhreeqcPtr->PHRQ_free(str);
 	}
 	break;
@ -3177,6 +3259,464 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 	case tokrate_pk:
 	{
 		require(toklp, LINK);
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
 			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
 		std::string min_string = min_name;
 		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_pk.end())
 		{
 			std::ostringstream oss;
 			oss << "PK rate parameters not found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		//if (it->second.size() != 8)
 		//{
 		//	std::ostringstream oss;
 		//	oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
 		//	snerr(oss.str().c_str());
 		//}
 		// temperature factor, gas constant
 		double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15;
 		double dT_R = dif_temp / (2.303 * 8.314e-3);
 		int Table = 0;
 		double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0;
 		double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0;
 		if (it->second.size() > 8)
 			Table = (int) it->second.back();
 		switch (Table)
 		{
 		case 0:
 			if (it->second.size() != 8)
 			{
 				std::ostringstream oss;
 				oss << "Expected 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
 				snerr(oss.str().c_str());
 			}
 			break;
 		case 33:
 			if (it->second.size() != 9)
 			{
 				std::ostringstream oss;
 				oss << "Expected 8 rate parameters for table 33 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
 				snerr(oss.str().c_str());
 			}
 			break;
 		case 35:
 			if (it->second.size() != 11)
 			{
 				std::ostringstream oss;
 				oss << "Expected 10 rate parameters for table 35 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
 				snerr(oss.str().c_str());
 			}
 			break;
 		default:
 		{
 			std::ostringstream oss;
 			oss << "Unknown table value " << Table << " for " << min_name << ".";
 			snerr(oss.str().c_str());
 		}
 		break;
 		}
 		switch (Table)
 		{
 		case 0:
 			// rate by H+
 			if ((lgk_H = it->second[0]) > -30)
 			{
 				double e_H = it->second[1];
 				double nH = it->second[2];
 				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
 			}
 			// rate by hydrolysis
 			if ((lgk_H2O = it->second[3]) > -30)
 			{
 				double e_H2O = it->second[4];
 				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
 			}
 			//	 rate by OH-
 			if ((lgk_OH = it->second[5]) > -30)
 			{
 				double e_OH = it->second[6];
 				double n_OH = it->second[7];
 				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
 			}
 			break;
 		case 33:
 			// rate by H+
 			if ((lgk_H = it->second[0]) > -30)
 			{
 				double e_H = it->second[1];
 				double nH = it->second[2];
 				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
 			}
 			// rate by hydrolysis
 			if ((lgk_H2O = it->second[3]) > -30)
 			{
 				double e_H2O = it->second[4];
 				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
 			}
 			//	 rate by P_CO2
 			if ((lgk_OH = it->second[5]) > -30)
 			{
 				double e_OH = it->second[6];
 				double n_PCO2 = it->second[7];
 				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2);
 			}
 			break;
 		case 35:
 			// rate by H+ and Fe+3
 			if ((lgk_H = it->second[0]) > -30)
 			{
 				double e_H = it->second[1];
 				double nH = it->second[2];
 				double nFe = it->second[3];
 				rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH) * pow(PhreeqcPtr->activity("Fe+3"), nFe);
 			}
 			// rate by hydrolysis and O2
 			if ((lgk_H2O = it->second[4]) > -30)
 			{
 				double e_H2O = it->second[5];
 				double n_O2 = it->second[6];
 				rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * pow(PhreeqcPtr->activity("O2"), n_O2);
 			}
 			//	 rate by OH-
 			if ((lgk_OH = it->second[7]) > -30)
 			{
 				double e_OH = it->second[8];
 				double n_OH = it->second[9];
 				rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
 			}
 			break;
 		}
 		// sum rates
 		double rate = rate_H + rate_H2O + rate_OH;
 		n.UU.val = rate;
 		//	# affinity_factor m ^ 2 / mol roughness, lgkH  e_H  nH, lgkH2O e_H2O, lgkOH e_OH nOH
 		//		# parm number  1       2          3, 4    5   6, 7     8, 9     10  11
 		//		10  affinity = get(-99, 1) # retrieve number from memory
 		//		20
 		//		30  REM # specific area m2 / mol, surface roughness
 		//		40  sp_area = get(-99, 2) : roughness = get(-99, 3)
 		//		50
 		//		60  REM # temperature factor, gas constant
 		//		70  dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
 		//		80
 		//		90  REM # rate by H +
 		//		100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
 		//		110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH
 		//		120
 		//		130 REM # rate by hydrolysis
 		//		140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8)
 		//		150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R)
 		//		160
 		//		170 REM # rate by OH -
 		//		180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
 		//		190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH
 		//		200
 		//		210 rate = rate_H + rate_H2O + rate_OH
 		//		220 area = sp_area * M0 * (M / M0) ^ 0.67
 		//		230
 		//		240 rate = area * roughness * rate * affinity
 		//		250 SAVE rate * TIME
 		//		-end
 	}
 	break;
 	case tokrate_svd:
 	{
 		require(toklp, LINK);
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
 			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
 		std::string min_string = min_name;
 		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_svd.end())
 		{
 			std::ostringstream oss;
 			oss << "SVD rate parameters not found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		if (it->second.size() != 31)
 		{
 			std::ostringstream oss;
 			oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		// temperature factor, gas constant
 		double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0;
 		double e_H = it->second[0];
 		double e_H2O = it->second[1];
 		double e_CO2 = it->second[2];
 		double e_OA = it->second[3];
 		double e_OH = it->second[4];
 		double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") +
 			PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2");
 		double aAl = PhreeqcPtr->activity("Al+3");
 		double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2");
 		double R = PhreeqcPtr->total("Organicmatter");
 		//	rate by H +
 		double pkH = it->second[5];
 		double nH = it->second[6];
 		double yAl = it->second[7];
 		double CAl = it->second[8];
 		double xBC = it->second[9];
 		double CBC = it->second[10];
 		double pk_H = pkH - 3.0 + e_H * dif_temp;
 		CAl *= 1e-6;
 		CBC *= 1e-6;
 		double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) / 
 			(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC));
 		//	rate by hydrolysis
 		double pkH2O = it->second[11];
 		yAl = it->second[12];
 		CAl = it->second[13];
 		xBC = it->second[14];
 		CBC = it->second[15];
 		double zSi = it->second[16];
 		double CSi = it->second[17];
 		CAl *= 1e-6;
 		CBC *= 1e-6;
 		CSi *= 1e-6;
 		double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp;
 		double rate_H2O = pow(10.0, -pk_H2O) / (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
 		//	rate by CO2
 		double pKCO2 = it->second[18];
 		double nCO2 = it->second[19];
 		double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp;
 		double rate_CO2 = pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2);
 		//	rate by Organic Acids
 		double pkOrg = it->second[20];
 		double nOrg = it->second[21];
 		double COrg = it->second[22];
 		COrg *= 1e-6;
 		double pk_Org = pkOrg - 3.0 + e_OA * dif_temp;
 		double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg);
 		//	rate by OH-
 		double pkOH = it->second[23];
 		double wOH = it->second[24];
 		yAl = it->second[25];
 		CAl = it->second[26];
 		xBC = it->second[27];
 		CBC = it->second[28];
 		zSi = it->second[29];
 		CSi = it->second[30];
 		CAl *= 1e-6;
 		CBC *= 1e-6;
 		CSi *= 1e-6;
 		double pk_OH = pkOH - 3.0 + e_OH * dif_temp;
 		double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) /
 			(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
 		// sum rates
 		double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH;
 		n.UU.val = rate;
 		//	Sverdrup_rate
 		//		# in KINETICS, define 34 parms:
 		//	#          affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) : e_H e_H2O e_CO2 e_OA e_OH, \
 		//# (TABLE 3): pkH  nH yAl CAl xBC CBC,   pKH2O yAl CAl xBC CBC zSi CSi,  pKCO2 nCO2  pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
 		//		10  affinity = get(-99, 1)
 		//		20
 		//		30  REM # specific area m2 / mol, surface roughness
 		//		40  sp_area = get(-99, 2) : roughness = get(-99, 3)
 		//		50
 		//		60  REM # temperature factors
 		//		70  dif_temp = 1 / TK - 1 / 281
 		//		80  e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8)
 		//		90
 		//		100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
 		//		110 aAl = act("Al+3")
 		//		120 aSi = act("H4SiO4")
 		//		130 R = tot("OrganicMatter")
 		//		140
 		//		150 REM # rate by H +
 		//		160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
 		//		170 pk_H = pkH - 3 + e_H * dif_temp
 		//		180 CAl = CAl * 1e-6
 		//		190 CBC = CBC * 1e-6
 		//		200 rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC)
 		//		210
 		//		220 REM # rate by hydrolysis
 		//		230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
 		//		240 CAl = CAl * 1e-6
 		//		250 CBC = CBC * 1e-6
 		//		260 CSi = CSi * 1e-6
 		//		270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp
 		//		280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)
 		//		290
 		//		300 REM # rate by CO2
 		//		310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
 		//		320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp
 		//		330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2
 		//		340
 		//		350 REM # rate by Organic Acids
 		//		360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
 		//		370 COrg = COrg * 1e-6
 		//		380 pk_Org = pkOrg - 3 + e_OA * dif_temp
 		//		390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg
 		//		400
 		//		410 REM # rate by OH -
 		//		420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
 		//		430 CAl = CAl * 1e-6
 		//		440 CBC = CBC * 1e-6
 		//		450 CSi = CSi * 1e-6
 		//		460 pk_OH = pkOH - 3 + e_OH * dif_temp
 		//		470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)#  : print rate_OH
 		//		480
 		//		490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
 		//		500 area = sp_area * M0 * (M / M0) ^ 0.67
 		//		510
 		//		520 rate = roughness * area * rate * affinity
 		//		530 SAVE rate * TIME
 		//		- end
 	}
 	break;
 	case tokrate_hermanska:
 	{
 		require(toklp, LINK);
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
 			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
 		std::string min_string = min_name;
 		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string);
 		if (it == PhreeqcPtr->rate_parameters_hermanska.end())
 		{
 			std::ostringstream oss;
 			oss << "Hermanska rate parameters not found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		if (it->second.size() != 11)
 		{
 			std::ostringstream oss;
 			oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		//	gas constant * Tk, act("H+")
 		double RT = 8.314e-3 * PhreeqcPtr->tk_x;
 		double aH = PhreeqcPtr->activity("H+");
 		//	rate by H+
 		double lgk_H = it->second[0];
 		double Aa = it->second[1];
 		double e_H = it->second[2];
 		double nH = it->second[3];
 		double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH);
 		//	rate by hydrolysis
 		double rate_H2O = 0.0, lgk_H2O = it->second[4];
 		if (lgk_H2O)
 		{
 			double Ab = it->second[5];
 			double e_H2O = it->second[6];
 			rate_H2O = Ab * exp(-e_H2O / RT);
 		}
 		//	rate by OH-
 		//	180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
 		//	190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
 		double  rate_OH = 0.0, lgk_OH = it->second[7];
 		if (lgk_OH)
 		{
 			double Ac = it->second[8];
 			double e_OH = it->second[9];
 			double nOH = it->second[10];
 			rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH);
 		}
 		// sum rates
 		double rate = rate_H + rate_H2O + rate_OH;
 		n.UU.val = rate;
 //		Hermanska_rate
 //			# in KINETICS, define 14 parms:
 //		# parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc
 //# (Note that logk25 values are not used, they were transformed to A's.)
 //	10  affinity = get(-99, 1) # retrieve number from memory
 //	20
 //	30  REM # specific area m2 / mol, surface roughness
 //	40  sp_area = get(-99, 2) : roughness = get(-99, 3)
 //	50
 //	60  REM # gas constant * Tk, act("H+")
 //	70  RT = 8.314e-3 * TK     : aH = act("H+")
 //	80
 //	90  REM # rate by H +
 //	100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
 //	110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH
 //	120
 //	130 REM # rate by hydrolysis
 //	140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
 //	150 rate_H2O = Ab * exp(-e_H2O / RT)
 //	160
 //	170 REM # rate by OH -
 //	180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
 //	190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
 //	200
 //	210 rate = rate_H + rate_H2O + rate_OH
 //	220 area = sp_area * M0 * (M / M0) ^ 0.67
 //	230
 //	240 rate = area * roughness * rate * affinity
 //	250 SAVE rate * TIME
 //	- end
 	}
 	break;
 	case tokmeang:
 	{
 		require(toklp, LINK);
 		char* min_name = strexpr(LINK);
 		require(tokrp, LINK);
 		if (parse_all) {
 			PhreeqcPtr->PHRQ_free(min_name);
 			n.UU.val = 1;
 			break;
 		}
 		std::string min_string = min_name;
 		PhreeqcPtr->PHRQ_free(min_name);
 		Utilities::str_tolower(min_string);
 		std::map<std::string, cxxNameDouble>::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string);
 		if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0)
 		{
 			std::ostringstream oss;
 			oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n";
 			snerr(oss.str().c_str());
 		}
 		double mg = 1.0;
 		double sum = 0.0;
 		cxxNameDouble::const_iterator it_nd = it->second.begin();
 		for (; it_nd != it->second.end(); it_nd++)
 		{
 			double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str());
 			mg *= pow(g, it_nd->second);
 			sum += it_nd->second;
 		}
 		mg = pow(mg, 1.0 / sum);
 		n.UU.val = mg;
 	}
 	break;
 	case tokpercent_error:
 	{
 		n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x;
@ -3380,20 +3920,22 @@ factor(struct LOC_exec * LINK)
 	case toksetdiff_c:
 	{
-		double d;
+		double d, d_v_d = 0;
 		require(toklp, LINK);
 		const char* str = stringfactor(STR1, LINK);
 		require(tokcomma, LINK);
 		// double arugument
 		d = realexpr(LINK);
 		if (LINK->t != NULL && LINK->t->kind == tokcomma)
 		{
 			LINK->t = LINK->t->next;
 			d_v_d = realexpr(LINK);
 		}
 		require(tokrp, LINK);
-		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d);
+		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d);
 		//PhreeqcPtr->PHRQ_free((void *) str);
 	}
 	break;
@ -3556,6 +4098,202 @@ factor(struct LOC_exec * LINK)
 	}
 	break;
 	case tokphase_equation:
 	case tokphase_equation_:
 	{
 		require(toklp, LINK);
 		std::string phase_name(stringfactor(STR1, LINK));
 		varrec* elts_varrec = NULL, * coef_varrec = NULL;
 		std::vector<std::pair<std::string, double> > stoichiometry;
 		/*
 		*  Parse arguments
 		*/
 		require(tokcomma, LINK);
 		count_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
 			snerr(": Cannot find count variable");
 		/* return number of names of species */
 		LINK->t = LINK->t->next;
 		require(tokcomma, LINK);
 		elts_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
 			snerr(": Cannot find species string variable");
 		/* return coefficients of species */
 		LINK->t = LINK->t->next;
 		require(tokcomma, LINK);
 		coef_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
 			snerr(": Cannot find coefficient variable");
 		LINK->t = LINK->t->next;
 		require(tokrp, LINK);
 		free_dim_stringvar(elts_varrec);
 		PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
 		coef_varrec->UU.U0.arr = NULL;
 		/*
 		*  Call subroutine
 		*/
 		std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry);
 		// put type as return value
 		n.stringval = true;
 		n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
 		/*
 		*  fill in varrec structure
 		*/
 		size_t count = stoichiometry.size();
 		*count_varrec->UU.U0.val = (LDBLE)count;
 		/*
 		* malloc space
 		*/
 		elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
 		if (elts_varrec->UU.U1.sarr == NULL)
 		{
 			PhreeqcPtr->malloc_error();
 #if !defined(R_SO)
 			exit(4);
 #endif
 		}
 		coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
 		if (coef_varrec->UU.U0.arr == NULL)
 		{
 			PhreeqcPtr->malloc_error();
 #if !defined(R_SO)
 			exit(4);
 #endif
 		}
 		// first position not used
 		elts_varrec->UU.U1.sarr[0] = NULL;
 		coef_varrec->UU.U0.arr[0] = 0;
 		// set dims for Basic array
 		for (i = 0; i < maxdims; i++)
 		{
 			elts_varrec->dims[i] = 0;
 			coef_varrec->dims[i] = 0;
 		}
 		// set dims for first dimension and number of dims
 		elts_varrec->dims[0] = (long)(count + 1);
 		coef_varrec->dims[0] = (long)(count + 1);
 		elts_varrec->numdims = 1;
 		coef_varrec->numdims = 1;
 		// fill in arrays
 		i = 1;
 		for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
 		{
 			elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
 			coef_varrec->UU.U0.arr[i] = it->second;
 			i++;
 		}
 	}
 	break;
 	case tokspecies_equation:
 	case tokspecies_equation_:
 	{
 		require(toklp, LINK);
 		std::string species_name(stringfactor(STR1, LINK));
 		varrec* elts_varrec = NULL, * coef_varrec = NULL;
 		std::vector<std::pair<std::string, double> > stoichiometry;
 		/*
 		*  Parse arguments
 		*/
 		require(tokcomma, LINK);
 		count_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
 			snerr(": Cannot find count variable");
 		/* return number of names of species */
 		LINK->t = LINK->t->next;
 		require(tokcomma, LINK);
 		elts_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
 			snerr(": Cannot find species string variable");
 		/* return coefficients of species */
 		LINK->t = LINK->t->next;
 		require(tokcomma, LINK);
 		coef_varrec = LINK->t->UU.vp;
 		if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
 			snerr(": Cannot find coefficient variable");
 		LINK->t = LINK->t->next;
 		require(tokrp, LINK);
 		free_dim_stringvar(elts_varrec);
 		PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
 		coef_varrec->UU.U0.arr = NULL;
 		/*
 		*  Call subroutine
 		*/
 		std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry);
 		// put type as return value
 		n.stringval = true;
 		n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
 		/*
 		*  fill in varrec structure
 		*/
 		size_t count = stoichiometry.size();
 		*count_varrec->UU.U0.val = (LDBLE)count;
 		/*
 		* malloc space
 		*/
 		elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
 		if (elts_varrec->UU.U1.sarr == NULL)
 		{
 			PhreeqcPtr->malloc_error();
 #if !defined(R_SO)
 			exit(4);
 #endif
 		}
 		coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
 		if (coef_varrec->UU.U0.arr == NULL)
 		{
 			PhreeqcPtr->malloc_error();
 #if !defined(R_SO)
 			exit(4);
 #endif
 		}
 		// first position not used
 		elts_varrec->UU.U1.sarr[0] = NULL;
 		coef_varrec->UU.U0.arr[0] = 0;
 		// set dims for Basic array
 		for (i = 0; i < maxdims; i++)
 		{
 			elts_varrec->dims[i] = 0;
 			coef_varrec->dims[i] = 0;
 		}
 		// set dims for first dimension and number of dims
 		elts_varrec->dims[0] = (long)(count + 1);
 		coef_varrec->dims[0] = (long)(count + 1);
 		elts_varrec->numdims = 1;
 		coef_varrec->numdims = 1;
 		// fill in arrays
 		i = 1;
 		for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
 		{
 			elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
 			coef_varrec->UU.U0.arr[i] = it->second;
 			i++;
 		}
 	}
 	break;
 	case toksr:
 	{
 		const char* str = stringfactor(STR1, LINK);
@ -4004,6 +4742,8 @@ factor(struct LOC_exec * LINK)
 	case tokviscos:
 	{
 		if (PhreeqcPtr->print_viscosity)
 			PhreeqcPtr->viscosity(nullptr);
 		n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos;
 	}
 	break;
@ -4879,6 +5619,40 @@ cmdput(struct LOC_exec *LINK)
 	}
 }
 void PBasic::
 cmdput_(struct LOC_exec* LINK)
 {
 	int j;
 	std::ostringstream oss;
 	/* get parentheses */
 	require(toklp, LINK);
 	/* get first argumen */
 	char* str = strexpr(LINK);
 	std::string s_value = str;
 	PhreeqcPtr->PHRQ_free(str);
 	for (;;)
 	{
 		if (LINK->t != NULL && LINK->t->kind == tokcomma)
 		{
 			LINK->t = LINK->t->next;
 			j = intexpr(LINK);
 			oss << j << ",";
 		}
 		else
 		{
 			/* get right parentheses */
 			require(tokrp, LINK);
 			break;
 		}
 	}
 	if (!parse_all)
 	{
 		PhreeqcPtr->save_strings[oss.str()] = s_value;
 	}
 }
 void PBasic::
 cmdchange_por(struct LOC_exec *LINK)
 {
@ -6118,6 +6892,10 @@ exec(void)
 						cmdput(&V);
 						break;
 					case tokput_:
 						cmdput_(&V);
 						break;
 					case tokchange_por:
 						cmdchange_por(&V);
 						break;
@ -7452,6 +8230,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p",              PBasic::tokgas_p),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm",             PBasic::tokgas_vm),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get",                PBasic::tokget),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get$",               PBasic::tokget_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por",            PBasic::tokget_por),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw",                PBasic::tokgfw),
 #if defined (PHREEQ98) || defined (MULTICHART)
@ -7490,6 +8269,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad",                PBasic::tokpad),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$",               PBasic::tokpad_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm",               PBasic::tokparm),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_pk",            PBasic::tokrate_pk),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_svd",           PBasic::tokrate_svd),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_hermanska",     PBasic::tokrate_hermanska),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("meang",              PBasic::tokmeang),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error",      PBasic::tokpercent_error),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula",      PBasic::tokphase_formula),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$",     PBasic::tokphase_formula_),
@ -7505,6 +8288,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print", PBasic::tokprint),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch", PBasic::tokpunch),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put",                PBasic::tokput),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put$",               PBasic::tokput_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn",               PBasic::tokqbrn),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem",                PBasic::tokrem),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho",                PBasic::tokrho),
@ -7520,6 +8304,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol",           PBasic::toksoln_vol),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula",    PBasic::tokspecies_formula),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$",   PBasic::tokspecies_formula_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation",     PBasic::tokphase_equation),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation$",    PBasic::tokphase_equation_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation",   PBasic::tokspecies_equation),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation$",  PBasic::tokspecies_equation_),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr",                 PBasic::toksr),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no",            PBasic::tokstep_no),
 	std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$",             PBasic::tokstr_e_),
--- a/src/phreeqcpp/PBasic.h
+++ b/src/phreeqcpp/PBasic.h
@ -254,6 +254,7 @@ public:
 		tokgas_p,
 		tokgas_vm,
 		tokget,
 		tokget_,
 		tokget_por,
 		tokgfw,
 		tokgraph_x,
@ -290,6 +291,10 @@ public:
 		tokpad_,
 		tokpad,
 		tokparm,
 		tokrate_pk,
 		tokrate_svd,
 		tokrate_hermanska,
 		tokmeang,
 		tokpercent_error,
 		tokphase_formula,
 		tokphase_formula_,
@ -302,6 +307,7 @@ public:
 		tokprint,
 		tokpunch,
 		tokput,
 		tokput_,
 		tokqbrn,
 		tokrho,
 		tokrho_0,
@ -317,6 +323,10 @@ public:
 		toksoln_vol,
 		tokspecies_formula,
 		tokspecies_formula_,
 		tokphase_equation,
 		tokphase_equation_,
 		tokspecies_equation,
 		tokspecies_equation_,
 		toksr,
 		tokstep_no,
 		tokstr_e_,
@ -443,6 +453,7 @@ public:
 	void cmdrun(struct LOC_exec *LINK);
 	void cmdsave(struct LOC_exec *LINK);
 	void cmdput(struct LOC_exec *LINK);
 	void cmdput_(struct LOC_exec* LINK);
 	void cmdchange_por(struct LOC_exec *LINK);
 	void cmdchange_surf(struct LOC_exec *LINK);
 	void cmdbye(void);
--- a/src/phreeqcpp/Phreeqc.cpp
+++ b/src/phreeqcpp/Phreeqc.cpp
@ -583,7 +583,6 @@ void Phreeqc::init(void)
 	solution_pe_x           = 0;
 	mu_x                    = 0;
 	ah2o_x                  = 1.0;
 	density_x               = 0;
 	total_h_x               = 0;
 	total_o_x               = 0;
 	cb_x                    = 0;
@ -898,6 +897,7 @@ void Phreeqc::init(void)
 	viscos                  = 0.0;
 	viscos_0                = 0.0;
 	viscos_0_25             = 0.0;
 	density_x               = 0.0;
 	rho_0                   = 0.0;
 	kappa_0                 = 0.0;
 	p_sat                   = 0.0;
@ -1201,6 +1201,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	Rxn_kinetics_map = pSrc->Rxn_kinetics_map;
 	use_kinetics_limiter = pSrc->use_kinetics_limiter;
 	save_values = pSrc->save_values;
 	save_strings = pSrc->save_strings;
 	save = pSrc->save;
 	//class copier copy_solution;
 	//class copier copy_pp_assemblage;
@ -1216,6 +1217,12 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	//	Inverse not implemented
 	//std::vector<class inverse> inverse;
 	count_inverse = 0;
 	/* rate parameters */
 	rate_parameters_pk = pSrc->rate_parameters_pk;
 	rate_parameters_svd = pSrc->rate_parameters_svd;
 	rate_parameters_hermanska = pSrc->rate_parameters_hermanska;
 	// Mean gammas
 	mean_gammas = pSrc->mean_gammas;
 	//   Mix
 	Rxn_mix_map = pSrc->Rxn_mix_map;
 	Dispersion_mix_map = pSrc->Dispersion_mix_map;
@ -1714,7 +1721,11 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	viscos = pSrc->viscos;
 	viscos_0 = pSrc->viscos_0;
 	viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
-	cell_pore_volume = pSrc->cell_pore_volume;;
+	density_x = pSrc->density_x;
 	solution_volume_x = pSrc->solution_volume_x;
 	solution_mass_x = pSrc->solution_mass_x;
 	kgw_kgs = pSrc->kgw_kgs;
 	cell_pore_volume = pSrc->cell_pore_volume;
 	cell_porosity = pSrc->cell_porosity;
 	cell_volume = pSrc->cell_volume;
 	cell_saturation = pSrc->cell_saturation;
@ -1722,9 +1733,6 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	sys_tot = pSrc->sys_tot;
 	// solution properties
 	V_solutes = pSrc->V_solutes;
 	viscos = pSrc->viscos;
 	viscos_0 = pSrc->viscos_0;
 	viscos_0_25 = pSrc->viscos_0_25;
 	rho_0 = pSrc->rho_0;
 	kappa_0 = pSrc->kappa_0;
 	p_sat = pSrc->p_sat;
--- a/src/phreeqcpp/Phreeqc.h
+++ b/src/phreeqcpp/Phreeqc.h
@ -93,13 +93,13 @@ public:
 	int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
 	void basic_free(void);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double basic_callback(double x1, double x2, char* str);
+	double basic_callback(double x1, double x2, const char* str);
 #else
 	double basic_callback(double x1, double x2, const char* str);
 #endif
 	void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l));
+	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l));
 #else
 	void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
 #endif
@ -110,7 +110,7 @@ public:
 	LDBLE aqueous_vm(const char* species_name);
 	LDBLE phase_vm(const char* phase_name);
 	LDBLE diff_c(const char* species_name);
-	LDBLE setdiff_c(const char* species_name, double d);
+	LDBLE setdiff_c(const char * species_name, double d, double d_v_d);
 	LDBLE flux_mcd(const char* species_name, int option);
 	LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
 	LDBLE calc_SC(void);
@ -167,6 +167,8 @@ public:
 	std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry);
 	std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry);
 	std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry);
 	std::string phase_equation(std::string phase_name, std::vector<std::pair<std::string, double> >& stoichiometry);
 	std::string species_equation(std::string species_name, std::vector<std::pair<std::string, double> >& stoichiometry);
 	LDBLE list_ss(std::string ss_name, cxxNameDouble& composition);
 	int system_total_elements(void);
 	int system_total_si(void);
@ -283,7 +285,7 @@ public:
 	int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1);
 	int calc_all_donnan(void);
 	int calc_init_donnan(void);
-	LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr);
+	LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector<LDBLE> &zcorr);
 	LDBLE g_function(LDBLE x_value);
 	LDBLE midpnt(LDBLE x1, LDBLE x2, int n);
 	void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv,
@ -425,8 +427,6 @@ public:
 	int initial_gas_phases(int print);
 	int initial_solutions(int print);
        int initial_solutions_poet(int sol_id);
        int step_save_exch(int n_user);
 	int step_save_surf(int n_user);
 	int initial_surfaces(int print);
@ -558,6 +558,7 @@ public:
 	LDBLE calc_PR(std::vector<class phase*> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m);
 	LDBLE calc_PR();
 	int calc_vm(LDBLE tc, LDBLE pa);
 	LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu);
 	int clear(void);
 	int convert_units(cxxSolution* solution_ptr);
 	class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane);
@ -696,6 +697,10 @@ public:
 	bool read_vector_ints(const char** cptr, std::vector<int>& v, int positive);
 	bool read_vector_t_f(const char** ptr, std::vector<bool>& v);
 	int read_master_species(void);
 	int read_rate_parameters_pk(void);
 	int read_rate_parameters_svd(void);
 	int read_rate_parameters_hermanska(void);
 	int read_mean_gammas(void);
 	int read_mix(void);
 	int read_entity_mix(std::map<int, cxxMix>& mix_map);
 	//int read_solution_mix(void);
@ -998,7 +1003,7 @@ public:
 		LDBLE new_Dw);
 	int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name,
 		LDBLE new_Dw, int cell);
-	LDBLE viscosity(void);
+	LDBLE viscosity(cxxSurface *surf_ptr);
 	LDBLE calc_f_visc(const char *name);
 	LDBLE calc_vm_Cl(void);
 	int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
@ -1157,6 +1162,7 @@ protected:
 	*   Save
 	*---------------------------------------------------------------------- */
 	std::map<std::string, double> save_values;
 	std::map<std::string, std::string> save_strings;
 	class save save;
 	/*----------------------------------------------------------------------
@ -1184,7 +1190,16 @@ protected:
 	*---------------------------------------------------------------------- */
 	std::vector<class inverse> inverse;
 	int count_inverse;
-
+	/*----------------------------------------------------------------------
 	*   Rates
 	*---------------------------------------------------------------------- */
 	std::map<std::string, std::vector<double> > rate_parameters_pk;
 	std::map<std::string, std::vector<double> > rate_parameters_svd;
 	std::map<std::string, std::vector<double> > rate_parameters_hermanska;
 	/*----------------------------------------------------------------------
 	*   Mean gammas
 	*---------------------------------------------------------------------- */
 	std::map<std::string, cxxNameDouble> mean_gammas;
 	/*----------------------------------------------------------------------
 	*   Mix
 	*---------------------------------------------------------------------- */
@ -1284,7 +1299,6 @@ protected:
 	LDBLE solution_pe_x;
 	LDBLE mu_x;
 	LDBLE ah2o_x;
 	LDBLE density_x;
 	LDBLE total_h_x;
 	LDBLE total_o_x;
 	LDBLE cb_x;
@ -1519,6 +1533,7 @@ protected:
 	int iterations;
 	int gamma_iterations;
 	size_t density_iterations;
 	LDBLE kgw_kgs;
 	int run_reactions_iterations;
 	int overall_iterations;
@ -1624,6 +1639,9 @@ protected:
 	int print_viscosity;
 	LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
 	LDBLE density_x;
 	LDBLE solution_volume_x;
 	LDBLE solution_mass_x;
 	LDBLE cell_pore_volume;
 	LDBLE cell_porosity;
 	LDBLE cell_volume;
@ -1651,7 +1669,7 @@ protected:
 	double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
 	void* basic_callback_cookie;
 #ifdef IPHREEQC_NO_FORTRAN_MODULE
-	double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l);
+	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l);
 #else
 	double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
 #endif
@ -1894,7 +1912,8 @@ namespace Utilities
 		for (it = b.begin(); it != b.end(); ++it)
 		{
 			// Adding logic to dump only non-negative entities
-			if (it->second.Get_n_user() >= 0)
+			//if (it->second.Get_n_user() >= 0)
 			if (it->first >= 0 && it->second.Get_n_user() >= 0)
 			{
 				it->second.dump_raw(s_oss, indent);
 			}
--- a/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp
+++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.cpp
@ -130,6 +130,10 @@ std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure",
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressures", 			Keywords::KEY_REACTION_PRESSURE),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_raw", 		Keywords::KEY_REACTION_PRESSURE_RAW),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_modify", 	Keywords::KEY_REACTION_PRESSURE_MODIFY),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_pk",           Keywords::KEY_RATE_PARAMETERS_PK),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_svd",          Keywords::KEY_RATE_PARAMETERS_SVD),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_hermanska",    Keywords::KEY_RATE_PARAMETERS_HERMANSKA),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mean_gammas",                  Keywords::KEY_MEAN_GAMMAS),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", 	            Keywords::KEY_EXCHANGE_MIX),
@ -221,6 +225,10 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTI
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE,			"REACTION_PRESSURE"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_RAW,		"REACTION_PRESSURE_RAW"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY,		"REACTION_PRESSURE_MODIFY"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_PK,		    "RATE_PARAMETERS_PK"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD,		    "RATE_PARAMETERS_SVD"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA,    "RATE_PARAMETERS_HERMANSKA"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "RATE_MEAN_GAMMAS"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),
--- a/src/phreeqcpp/PhreeqcKeywords/Keywords.h
+++ b/src/phreeqcpp/PhreeqcKeywords/Keywords.h
@ -76,6 +76,10 @@ public:
 		KEY_REACTION_PRESSURE,
 		KEY_REACTION_PRESSURE_RAW,
 		KEY_REACTION_PRESSURE_MODIFY,
 		KEY_RATE_PARAMETERS_PK,
 		KEY_RATE_PARAMETERS_SVD,
 		KEY_RATE_PARAMETERS_HERMANSKA,
 		KEY_MEAN_GAMMAS,
 		KEY_SOLUTION_MIX,
 		KEY_EXCHANGE_MIX,
 		KEY_GAS_PHASE_MIX,
--- a/src/phreeqcpp/Serializer.cxx
+++ b/src/phreeqcpp/Serializer.cxx
@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
 #if !defined(R_SO)
 			std::cerr << "Unknown pack type in deserialize " << type << std::endl;
 			exit(4);
 #else
 			std::ostringstream oss;
 			oss << "Unknown pack type in deserialize " << type << std::endl;
 			phreeqc_ref.error_msg(oss.str().c_str(), STOP);
 #endif
 			break;
 		}
--- a/src/phreeqcpp/Solution.cxx
+++ b/src/phreeqcpp/Solution.cxx
@ -2,18 +2,19 @@
 //
 //////////////////////////////////////////////////////////////////////
 #ifdef _DEBUG
-#pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
+#pragma warning(                                                               \
    disable : 4786) // disable truncation warning (Only used by debugger)
 #endif
 #include <set>
 #include <cassert>				// assert
 #include <algorithm>			// std::sort
 #include "Utils.h"				// define first
 #include "Phreeqc.h"
 #include "Solution.h"
 #include "Dictionary.h"
 #include "Phreeqc.h"
 #include "Utils.h" // define first
 #include "cxxMix.h"
 #include "phqalloc.h"
-#include "Dictionary.h"
+#include <algorithm> // std::sort
 #include <cassert>   // assert
 #include <set>
 #if defined(PHREEQCI_GUI)
 #ifdef _DEBUG
--- a/src/phreeqcpp/Solution.h
+++ b/src/phreeqcpp/Solution.h
@ -7,11 +7,11 @@
 #include <vector>				// std::vector
 #include <iostream>
 #include "NumKeyword.h"
 #include "SolutionIsotope.h"
 #include "NameDouble.h"
 #include "PHRQ_base.h"
 #include "PHRQ_io.h"
 #include "ISolution.h"
 #include "SolutionIsotope.h"
 class cxxMix;
 class cxxSolution:public cxxNumKeyword
--- a/src/phreeqcpp/Surface.cxx
+++ b/src/phreeqcpp/Surface.cxx
@ -36,9 +36,10 @@ cxxSurface::cxxSurface(PHRQ_io *io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
-	correct_GC = false;
+	correct_D = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
 	calc_DDL_viscosity = false;
 	DDL_viscosity = 1.0;
 	DDL_limit = 0.8;
 	transport = false;
@ -56,9 +57,10 @@ cxxNumKeyword(io)
 	dl_type = NO_DL;
 	sites_units = SITES_ABSOLUTE;
 	only_counter_ions = false;
-	correct_GC = false;
+	correct_D = false;
 	thickness = 1e-8;
 	debye_lengths = 0.0;
 	calc_DDL_viscosity = false;
 	DDL_viscosity = 1.0;
 	DDL_limit = 0.8;
 	transport = false;
@ -130,7 +132,7 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons
 	s_oss << indent1;
 	s_oss << "-only_counter_ions         " << this->only_counter_ions << "\n";
 	s_oss << indent1;
-	s_oss << "-correct_GC                " << this->correct_GC << "\n";
+	s_oss << "-correct_D                " << this->correct_D << "\n";
 	s_oss << indent1;
 	s_oss << "-thickness                 " << this->thickness << "\n";
 	s_oss << indent1;
@ -193,7 +195,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 	this->Set_tidied(true);
 	bool only_counter_ions_defined(false);
-	//bool correct_GC_defined(false);
+	//bool correct_D_defined(false);
 	bool thickness_defined(false);
 	bool type_defined(false);
 	bool dl_type_defined(false);
@ -395,7 +397,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
 		case 11:				// DDL_viscosity
 			if (!(parser.get_iss() >> this->DDL_viscosity))
 			{
-				this->DDL_viscosity = 0.0;
+				this->DDL_viscosity = 1.0;
 				parser.incr_input_error();
 				parser.error_msg("Expected numeric value for DDL_viscosity.",
 								 PHRQ_io::OT_CONTINUE);
@ -473,16 +475,16 @@ cxxSurface::read_raw(CParser & parser, bool check)
 					PHRQ_io::OT_CONTINUE);
 			}
 			break;
-		case 19:				// correct_GC
+		case 19:				// correct_D
-			if (!(parser.get_iss() >> this->correct_GC))
+			if (!(parser.get_iss() >> this->correct_D))
 			{
-				this->correct_GC = false;
+				this->correct_D = false;
 				parser.incr_input_error();
 				parser.
-					error_msg("Expected boolean value for correct_GC.",
+					error_msg("Expected boolean value for correct_D.",
 						PHRQ_io::OT_CONTINUE);
 			}
-			//correct_GC_defined = true;
+			//correct_D_defined = true;
 			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
@ -498,11 +500,11 @@ cxxSurface::read_raw(CParser & parser, bool check)
 				error_msg("Only_counter_ions not defined for SURFACE_RAW input.",
 				PHRQ_io::OT_CONTINUE);
 		}
-		//if (correct_GC_defined == false)
+		//if (correct_D_defined == false)
 		//{
 		//	parser.incr_input_error();
 		//	parser.
-		//		error_msg("correct_GC not defined for SURFACE_RAW input.",
+		//		error_msg("correct_D not defined for SURFACE_RAW input.",
 		//		PHRQ_io::OT_CONTINUE);
 		//}
 		if (thickness_defined == false)
@ -582,7 +584,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive)
 	if (this->surface_comps.size() == 0)
 	{
 		this->only_counter_ions = addee.only_counter_ions;
-		this->correct_GC = addee.correct_GC;
+		this->correct_D = addee.correct_D;
 		this->dl_type = addee.dl_type;
 		this->type = addee.type;
 		this->sites_units = addee.sites_units;
@ -754,7 +756,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->debye_lengths);
 	doubles.push_back(this->DDL_viscosity);
 	doubles.push_back(this->DDL_limit);
-	ints.push_back(this->correct_GC ? 1 : 0);
+	ints.push_back(this->correct_D ? 1 : 0);
 	ints.push_back(this->transport ? 1 : 0);
 	this->totals.Serialize(dictionary, ints, doubles);
 	ints.push_back(this->solution_equilibria ? 1 : 0);
@ -801,7 +803,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->debye_lengths = doubles[dd++];
 	this->DDL_viscosity = doubles[dd++];
 	this->DDL_limit = doubles[dd++];
-	this->correct_GC = (ints[ii++] != 0);
+	this->correct_D = (ints[ii++] != 0);
 	this->transport = (ints[ii++] != 0);
 	this->totals.Deserialize(dictionary, ints, doubles, ii, dd);
 	this->solution_equilibria = (ints[ii++] != 0);
@ -830,6 +832,6 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("n_solution"),	        // 16
 	std::vector< std::string >::value_type("totals"), 	            // 17
 	std::vector< std::string >::value_type("tidied"),	            // 18
-	std::vector< std::string >::value_type("correct_gc")	        // 19
+	std::vector< std::string >::value_type("correct_d")	            // 19
 };
 const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
--- a/src/phreeqcpp/Surface.h
+++ b/src/phreeqcpp/Surface.h
@ -67,10 +67,12 @@ public:
 	void Set_debye_lengths(LDBLE t) {debye_lengths = t;}
 	LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;}
 	void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;}
 	void Calc_DDL_viscosity(bool tf) {calc_DDL_viscosity = tf;}
 	bool Get_calc_viscosity(void) const { return calc_DDL_viscosity; }
 	LDBLE Get_DDL_limit(void) const {return DDL_limit;}
 	void Set_DDL_limit(LDBLE t) {DDL_limit = t;}
-	bool Get_correct_GC(void) const { return correct_GC; }
+	bool Get_correct_D(void) const { return correct_D; }
-	void Set_correct_GC(bool tf) { correct_GC = tf; }
+	void Set_correct_D(bool tf) { correct_D = tf; }
 	std::vector<LDBLE> Donnan_factors;
 	bool Get_transport(void) const {return transport;}
 	void Set_transport(bool tf) {transport = tf;}
@ -95,8 +97,9 @@ protected:
 	LDBLE thickness;
 	LDBLE debye_lengths;
 	LDBLE DDL_viscosity;
 	bool calc_DDL_viscosity;
 	LDBLE DDL_limit;
-	bool correct_GC;
+	bool correct_D;
 	bool transport;
 	cxxNameDouble totals;
 	bool solution_equilibria;
--- a/src/phreeqcpp/SurfaceCharge.cxx
+++ b/src/phreeqcpp/SurfaceCharge.cxx
@ -36,6 +36,8 @@ PHRQ_base(io)
 	grams = 0.0;
 	charge_balance = 0.0;
 	mass_water = 0.0;
 	DDL_viscosity = 0.0;
 	f_free = 0.0;
 	la_psi = 0.0;
 	capacitance[0] = 1.0;
 	capacitance[1] = 5.0;
@ -68,6 +70,7 @@ cxxSurfaceCharge::dump_xml(std::ostream & s_oss, unsigned int indent) const
 		charge_balance << "\"" << "\n";
 	s_oss << indent0 << "mass_water=\"" << this->
 		mass_water << "\"" << "\n";
 	s_oss << indent0 << "f_free=\"" << this->f_free << "\"" << "\n";
 	s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n";
 	s_oss << indent0 << "capacitance=\"" << this->
 		capacitance[0] << " " << this->capacitance[0] << "\"" << "\n";
@ -98,6 +101,8 @@ cxxSurfaceCharge::dump_raw(std::ostream & s_oss, unsigned int indent) const
 	s_oss << indent0 << "-grams                   " << this->grams << "\n";
 	s_oss << indent0 << "-charge_balance          " << this->charge_balance << "\n";
 	s_oss << indent0 << "-mass_water              " << this->mass_water << "\n";
 	s_oss << indent0 << "-f_free                  " << this->f_free << "\n";
 	s_oss << indent0 << "-ddl_viscosity           " << this->DDL_viscosity << "\n";
 	s_oss << indent0 << "-la_psi                  " << this->la_psi << "\n";
 	s_oss << indent0 << "-capacitance0            " << this->capacitance[0] << "\n";
 	s_oss << indent0 << "-capacitance1            " << this->capacitance[1] << "\n";
@ -155,6 +160,7 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 	bool capacitance0_defined(false);
 	bool capacitance1_defined(false);
 	bool g_map_first(true);
 	bool DDL_viscosity_defined(false);
 	for (;;)
 	{
@ -225,7 +231,6 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 			mass_water_defined = true;
 			break;
 		case 5:				// la_psi
 			if (!(parser.get_iss() >> this->la_psi))
 			{
@ -366,10 +371,27 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
 				}
 			}
 			opt_save = 16;
 			break;
 		case 17:				// f_free of water
 			if (!(parser.get_iss() >> this->f_free))
 			{
 				this->f_free = 0;
 				parser.incr_input_error();
 				parser.error_msg("Expected numeric value for f_free of mass_water.",
 					PHRQ_io::OT_CONTINUE);
 			}
 			break;
 		case 18:				// DDL_viscosity
 			if (!(parser.get_iss() >> this->DDL_viscosity))
 			{
 				this->DDL_viscosity = 1.0;
 				parser.incr_input_error();
 				parser.error_msg("Expected numeric value for DDL_viscosity.",
 					PHRQ_io::OT_CONTINUE);
 			}
 			DDL_viscosity_defined = true;
 			break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@ -454,9 +476,11 @@ cxxSurfaceCharge::add(const cxxSurfaceCharge & addee, LDBLE extensive)
 	this->mass_water += addee.mass_water * extensive;
 	this->la_psi = this->la_psi * f1 + addee.la_psi * f2;
 	this->capacitance[0] =
-		this->capacitance[0] * f1 + this->capacitance[0] * f2;
+		this->capacitance[0] * f1 + addee.capacitance[0] * f2;
 	this->capacitance[1] =
-		this->capacitance[1] * f1 + this->capacitance[1] * f2;
+		this->capacitance[1] * f1 + addee.capacitance[1] * f2;
 	this->f_free = this->f_free * f1 + addee.f_free * f2;
 	this->DDL_viscosity = this->DDL_viscosity * f1 + addee.DDL_viscosity * f2;
 	this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive);
 }
@ -486,6 +510,8 @@ cxxSurfaceCharge::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 	doubles.push_back(this->sigma1);
 	doubles.push_back(this->sigma2);
 	doubles.push_back(this->sigmaddl);
 	doubles.push_back(this->f_free);
 	doubles.push_back(this->DDL_viscosity);
 	ints.push_back((int) this->g_map.size());
 	{
 		std::map<LDBLE, cxxSurfDL>::iterator it;
@ -523,6 +549,8 @@ cxxSurfaceCharge::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
 	this->sigma1 = doubles[dd++];
 	this->sigma2 = doubles[dd++];
 	this->sigmaddl = doubles[dd++];
 	this->f_free = doubles[dd++];
 	this->DDL_viscosity = doubles[dd++];
 	{
 		this->g_map.clear();
 		int count = ints[ii++];
@ -581,6 +609,9 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("sigma2"),	            // 13 
 	std::vector< std::string >::value_type("sigmaddl"),	            // 14
 	std::vector< std::string >::value_type("g_map"),	            // 15
-	std::vector< std::string >::value_type("diffuse_layer_species") // 16
+	std::vector< std::string >::value_type("diffuse_layer_species"),// 16
 	std::vector< std::string >::value_type("f_free"),               // 17
 	std::vector< std::string >::value_type("ddl_viscosity")         // 18
 };									   
 const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	
--- a/src/phreeqcpp/SurfaceCharge.h
+++ b/src/phreeqcpp/SurfaceCharge.h
@ -87,6 +87,10 @@ public:
 	void Set_charge_balance(LDBLE d) {this->charge_balance = d;}
 	LDBLE Get_mass_water() const {return this->mass_water;}
 	void Set_mass_water(LDBLE d) {this->mass_water = d;}
 	LDBLE Get_DDL_viscosity(void) const { return DDL_viscosity; }
 	void Set_DDL_viscosity(LDBLE t) { DDL_viscosity = t; }
 	LDBLE Get_f_free() const {return this->f_free;}
 	void Set_f_free(LDBLE d) {this->f_free = d;}
 	LDBLE Get_la_psi() const {return this->la_psi;}
 	void Set_la_psi(LDBLE d) {this->la_psi = d;}
 	LDBLE Get_capacitance0() const {return this->capacitance[0];}
@ -117,6 +121,8 @@ protected:
 	LDBLE grams;
 	LDBLE charge_balance;
 	LDBLE mass_water;
 	LDBLE DDL_viscosity;
 	LDBLE f_free;
 	LDBLE la_psi;
 	LDBLE capacitance[2];
 	cxxNameDouble diffuse_layer_totals;
--- a/src/phreeqcpp/basicsubs.cpp
+++ b/src/phreeqcpp/basicsubs.cpp
--- a/src/phreeqcpp/class_main.cpp
+++ b/src/phreeqcpp/class_main.cpp
@ -1,6 +1,8 @@
 #ifndef NPP
 #ifdef DOS
 #include <windows.h>
 #endif
 #endif
 #include "Phreeqc.h"
 #include "NameDouble.h"
@ -122,12 +124,18 @@ main_method(int argc, char *argv[])
 	{
 		return errors;
 	}
 #ifdef NPP
 #ifdef DOS
 	write_banner();
 #endif
 #else
 #ifndef NO_UTF8_ENCODING
 #ifdef DOS
 	SetConsoleOutputCP(CP_UTF8);
 #endif
 	write_banner();
 #endif
 #endif
 /*
 *   Initialize arrays
@ -214,11 +222,17 @@ main_method(int argc, char *argv[])
 		{
 			return errors;
 		}
 #ifdef NPP
 #ifdef DOS
 		write_banner();
 #endif
 #else
 #ifndef NO_UTF8_ENCODING
 #ifdef DOS
 		SetConsoleOutputCP(CP_UTF8);
 #endif
 		write_banner();
 #endif
 #endif
 		/*
@ -281,6 +295,64 @@ main_method(int argc, char *argv[])
 	return 0;
 }
 #endif //TEST_COPY
 #ifdef NPP
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 write_banner(void)
 /* ---------------------------------------------------------------------- */
 {
 #ifdef TESTING
 	return OK;
 #endif
 #ifndef NO_UTF8_ENCODING
 	char buffer[80];
 	int len, indent;
 	screen_msg(
 			   "              ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n");
 	screen_msg(
 			   "              º                                                 º\n");
 	/* version */
 #ifdef NPP
 	len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0");
 #else
 	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (49 - len) / 2;
 	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
 			   49 - indent - len, ' '));
 	screen_msg(
 			   "              º                                                 º\n");
 	screen_msg(
 			   "              º        A hydrogeochemical transport model       º\n");
 	screen_msg(
 			   "              º                                                 º\n");
 	screen_msg(
 			   "              º                       by                        º\n");
 	screen_msg(
 			   "              º         D.L. Parkhurst and C.A.J. Appelo        º\n");
 	screen_msg(
 			   "              º                                                 º\n");
 	/* date */
 #ifdef NPP
 	len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items");
 #else
 	len = sprintf(buffer, "%s", "@VER_DATE@");
 #endif
 	indent = (49 - len) / 2;
 	screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
 			   49 - indent - len, ' '));
 	screen_msg(
 			   "              ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n");
 #endif
 	return 0;
 }
 #else
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 write_banner(void)
@ -298,11 +370,7 @@ write_banner(void)
 			   "              ║                                            ║\n");
 	/* version */
 #ifdef NPP
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
 #else
 	len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@ -322,11 +390,7 @@ write_banner(void)
 	/* date */
 #ifdef NPP
 	len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023");
 #else
 	len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
 #endif
 	indent = (44 - len) / 2;
 	screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
 			   44 - indent - len, ' '));
@ -336,6 +400,7 @@ write_banner(void)
 #endif
 	return 0;
 }
 #endif
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
@ -507,7 +572,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		output_msg(sformatf("   Input file: %s\n", in_file.c_str()));
 		output_msg(sformatf("  Output file: %s\n", out_file.c_str()));
 #ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.8.2, compiled August 27, 2024, with bug-fixes and new items\n"));
 #endif
 		output_msg(sformatf("Database file: %s\n\n", token.c_str()));
 #ifdef NPP
--- a/Show More
+++ b/Show More