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iphreeqc/phreeqc3-examples/examples_pc/ex18.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
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Input file: ..\examples\ex18
Output file: ex18.out
Database file: ..\database\phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 18.--Inverse modeling of Madison aquifer
SOLUTION 1 Recharge number 3
units mmol/kgw
temp 9.9
pe 0.
pH 7.55
Ca 1.2
Mg 1.01
Na 0.02
K 0.02
Fe(2) 0.001
Cl 0.02
S(6) 0.16
S(-2) 0
C(4) 4.30
isotope 13C -7.0 1.4
isotope 34S 9.7 0.9
SOLUTION 2 Mysse
units mmol/kgw
temp 63.
pH 6.61
pe 0.
redox S(6)/S(-2)
Ca 11.28
Mg 4.54
Na 31.89
K 2.54
Fe(2) 0.0004
Cl 17.85
S(6) 19.86
S(-2) 0.26
C(4) 6.87
isotope 13C -2.3 0.2
isotope 34S(6) 16.3 1.5
isotope 34S(-2) -22.1 7
INVERSE_MODELING 1
solutions 1 2
uncertainty 0.05
range
isotopes
13C
34S
balances
Fe(2) 1.0
ph 0.1
phases
Dolomite dis 13C 3.0 2
Calcite pre 13C -1.5 1
Anhydrite dis 34S 13.5 2
CH2O dis 13C -25.0 5
Goethite
Pyrite pre 34S -22. 2
CaX2 pre
Ca.75Mg.25X2 pre
MgX2 pre
NaX
Halite
Sylvite
PHASES
Sylvite
KCl = K+ + Cl-
log_k 0.0
CH2O
CH2O + H2O = CO2 + 4H+ + 4e-
log_k 0.0
EXCHANGE_SPECIES
0.75Ca+2 + 0.25Mg+2 + 2X- = Ca.75Mg.25X2
log_k 0.0
END
-----
TITLE
-----
Example 18.--Inverse modeling of Madison aquifer
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Recharge number 3
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 4.300e-003 4.300e-003
Ca 1.200e-003 1.200e-003
Cl 2.000e-005 2.000e-005
Fe(2) 1.000e-006 1.000e-006
K 2.000e-005 2.000e-005
Mg 1.010e-003 1.010e-003
Na 2.000e-005 2.000e-005
S(6) 1.600e-004 1.600e-004
----------------------------Description of solution----------------------------
pH = 7.550
pe = 0.000
Specific Conductance (uS/cm, 9 oC) = 272
Density (g/cm3) = 0.99999
Volume (L) = 1.00057
Activity of water = 1.000
Ionic strength = 6.547e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 4.016e-003
Total CO2 (mol/kg) = 4.300e-003
Temperature (deg C) = 9.90
Electrical balance (eq) = 1.061e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
Iterations = 8
Total H = 1.110164e+002
Total O = 5.551946e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.126e-007 1.034e-007 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-008 2.818e-008 -7.517 -7.550 -0.033 0.00
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000 18.02
C(4) 4.300e-003
HCO3- 3.929e-003 3.622e-003 -2.406 -2.441 -0.035 23.01
CO2 2.970e-004 2.974e-004 -3.527 -3.527 0.001 35.36
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-006 4.167e-006 -5.239 -5.380 -0.141 -6.79
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
Ca 1.200e-003
Ca+2 1.152e-003 8.322e-004 -2.939 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-005 2.793e-005 -4.519 -4.554 -0.035 8.96
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
CaCO3 4.729e-006 4.736e-006 -5.325 -5.325 0.001 -14.66
CaOH+ 5.327e-009 4.900e-009 -8.274 -8.310 -0.036 (0)
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
Cl 2.000e-005
Cl- 2.000e-005 1.838e-005 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(2) 1.000e-006
Fe+2 7.296e-007 5.297e-007 -6.137 -6.276 -0.139 -23.19
FeHCO3+ 2.086e-007 1.919e-007 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-008 5.295e-008 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
FeOH+ 1.965e-009 1.811e-009 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-011 1.344e-011 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-013 1.371e-013 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
Fe(OH)3- 1.677e-016 1.545e-016 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-018
H2 6.579e-019 6.588e-019 -18.182 -18.181 0.001 28.63
K 2.000e-005
K+ 1.999e-005 1.837e-005 -4.699 -4.736 -0.037 8.43
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
Mg 1.010e-003
Mg+2 9.661e-004 7.009e-004 -3.015 -3.154 -0.139 -21.10
MgHCO3+ 3.098e-005 2.848e-005 -4.509 -4.545 -0.036 4.93
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
MgCO3 2.207e-006 2.210e-006 -5.656 -5.656 0.001 -17.07
MgOH+ 2.324e-008 2.147e-008 -7.634 -7.668 -0.034 (0)
Na 2.000e-005
Na+ 1.982e-005 1.825e-005 -4.703 -4.739 -0.036 -2.33
NaHCO3 1.719e-007 1.721e-007 -6.765 -6.764 0.001 19.41
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
NaCO3- 3.459e-010 3.190e-010 -9.461 -9.496 -0.035 -2.67
NaOH 1.885e-022 1.888e-022 -21.725 -21.724 0.001 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -61.151 -61.151 0.001 28.94
S(6) 1.600e-004
SO4-2 1.364e-004 9.822e-005 -3.865 -4.008 -0.143 11.51
CaSO4 1.288e-005 1.290e-005 -4.890 -4.889 0.001 6.78
MgSO4 1.070e-005 1.071e-005 -4.971 -4.970 0.001 5.11
KSO4- 1.042e-008 9.604e-009 -7.982 -8.018 -0.035 (0)
NaSO4- 8.809e-009 8.122e-009 -8.055 -8.090 -0.035 18.16
FeSO4 6.907e-009 6.917e-009 -8.161 -8.160 0.001 (0)
HSO4- 2.151e-010 1.978e-010 -9.667 -9.704 -0.036 38.92
CaHSO4+ 2.152e-012 1.980e-012 -11.667 -11.703 -0.036 (0)
FeHSO4+ 1.370e-015 1.260e-015 -14.863 -14.900 -0.036 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(283 K, 1 atm)
Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.21 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3
CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2
Gypsum -2.50 -7.09 -4.59 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.01 -9.47 1.54 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O
O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl
Initial solution 2. Mysse
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 6.870e-003 6.870e-003
Ca 1.128e-002 1.128e-002
Cl 1.785e-002 1.785e-002
Fe(2) 4.000e-007 4.000e-007
K 2.540e-003 2.540e-003
Mg 4.540e-003 4.540e-003
Na 3.189e-002 3.189e-002
S(-2) 2.600e-004 2.600e-004
S(6) 1.986e-002 1.986e-002
----------------------------Description of solution----------------------------
pH = 6.610
pe = 0.000
Specific Conductance (uS/cm, 63 oC) = 10081
Density (g/cm3) = 0.98527
Volume (L) = 1.02100
Activity of water = 0.999
Ionic strength = 7.389e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.299e-003
Total CO2 (mol/kg) = 6.870e-003
Temperature (deg C) = 63.00
Electrical balance (eq) = 3.202e-003
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.12
Iterations = 8
Total H = 1.110179e+002
Total O = 5.560453e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
S(-2)/S(6) -3.6474 -0.2433
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 5.980e-007 4.607e-007 -6.223 -6.337 -0.113 -3.62
H+ 2.965e-007 2.455e-007 -6.528 -6.610 -0.082 0.00
H2O 5.551e+001 9.985e-001 1.744 -0.001 0.000 18.35
C(4) 6.870e-003
HCO3- 4.604e-003 3.656e-003 -2.337 -2.437 -0.100 26.24
CO2 1.740e-003 1.770e-003 -2.759 -2.752 0.007 23.72
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CO3-2 2.728e-006 1.085e-006 -5.564 -5.965 -0.401 -2.63
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
Ca 1.128e-002
Ca+2 7.604e-003 3.039e-003 -2.119 -2.517 -0.398 -17.56
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
CaHCO3+ 2.384e-004 1.909e-004 -3.623 -3.719 -0.097 10.66
CaCO3 1.595e-005 1.622e-005 -4.797 -4.790 0.007 -14.51
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
CaOH+ 2.614e-009 2.051e-009 -8.583 -8.688 -0.105 (0)
Cl 1.785e-002
Cl- 1.785e-002 1.382e-002 -1.748 -1.859 -0.111 18.29
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
Fe(2) 4.000e-007
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe+2 6.004e-008 2.467e-008 -7.222 -7.608 -0.386 -19.91
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
FeHCO3+ 1.149e-008 9.017e-009 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
FeCO3 6.311e-010 6.419e-010 -9.200 -9.193 0.007 (0)
FeCl+ 5.998e-010 4.707e-010 -9.222 -9.327 -0.105 (0)
FeOH+ 4.987e-010 3.937e-010 -9.302 -9.405 -0.103 (0)
Fe(OH)2 2.514e-013 2.557e-013 -12.600 -12.592 0.007 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
Fe(OH)3- 6.814e-017 5.380e-017 -16.167 -16.269 -0.103 (0)
H(0) 1.182e-009
H2 5.912e-010 6.013e-010 -9.228 -9.221 0.007 28.58
K 2.540e-003
K+ 2.393e-003 1.848e-003 -2.621 -2.733 -0.112 10.02
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
Mg 4.540e-003
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
Mg+2 2.094e-003 8.664e-004 -2.679 -3.062 -0.383 -22.47
MgHCO3+ 6.403e-005 4.976e-005 -4.194 -4.303 -0.109 6.11
MgCO3 1.581e-006 1.608e-006 -5.801 -5.794 0.007 -17.09
MgOH+ 3.332e-007 2.685e-007 -6.477 -6.571 -0.094 (0)
Na 3.189e-002
Na+ 3.074e-002 2.426e-002 -1.512 -1.615 -0.103 0.16
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
NaHCO3 2.029e-004 2.064e-004 -3.693 -3.685 0.007 19.41
NaCO3- 1.692e-007 1.343e-007 -6.772 -6.872 -0.100 1.12
NaOH 1.099e-018 1.118e-018 -17.959 -17.952 0.007 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -63.070 -63.062 0.007 32.51
S(-2) 2.600e-004
HS- 1.483e-004 1.143e-004 -3.829 -3.942 -0.113 21.39
H2S 1.111e-004 1.130e-004 -3.954 -3.947 0.007 37.26
Fe(HS)2 2.822e-007 2.871e-007 -6.549 -6.542 0.007 (0)
Fe(HS)3- 4.552e-009 3.572e-009 -8.342 -8.447 -0.105 (0)
S-2 1.456e-009 5.657e-010 -8.837 -9.247 -0.411 (0)
S(6) 1.986e-002
SO4-2 1.296e-002 5.003e-003 -1.887 -2.301 -0.413 16.30
CaSO4 3.422e-003 3.481e-003 -2.466 -2.458 0.007 8.42
MgSO4 2.380e-003 2.421e-003 -2.623 -2.616 0.007 6.77
NaSO4- 9.483e-004 7.531e-004 -3.023 -3.123 -0.100 17.89
KSO4- 1.473e-004 1.170e-004 -3.832 -3.932 -0.100 (0)
HSO4- 3.883e-007 3.047e-007 -6.411 -6.516 -0.105 41.70
FeSO4 3.995e-008 4.064e-008 -7.398 -7.391 0.007 (0)
CaHSO4+ 1.419e-008 1.113e-008 -7.848 -7.953 -0.105 (0)
FeHSO4+ 1.151e-013 9.036e-014 -12.939 -13.044 -0.105 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.82 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3
Calcite 0.31 -8.48 -8.79 CaCO3
CH2O -14.60 -14.60 0.00 CH2O
CO2(g) -0.97 -2.75 -1.79 CO2
Dolomite 0.36 -17.51 -17.87 CaMg(CO3)2
FeS(ppt) -1.02 -4.94 -3.92 FeS
Gypsum -0.15 -4.82 -4.67 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S
Halite -5.07 -3.47 1.59 NaCl
Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O
O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl
---------------------------------------------
Beginning of inverse modeling 1 calculations.
---------------------------------------------
Using Cl1 standard precision optimization routine.
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + 0.000e+000 = 6.870e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.704733 = 12.7953
13C CH2O -25 + 3.85425 = -21.1457
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 9.999e-001 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 1.120e-002 1.022e-002 1.195e-002 CaMg(CO3)2
Calcite -2.404e-002 -2.597e-002 -2.111e-002 CaCO3
Anhydrite 2.292e-002 2.036e-002 2.377e-002 CaSO4
CH2O 4.208e-003 2.467e-003 5.795e-003 CH2O
Goethite 9.829e-004 5.106e-004 1.414e-003 FeOOH
Pyrite -9.835e-004 -1.413e-003 -5.123e-004 FeS2
MgX2 -7.672e-003 -8.598e-003 -6.972e-003 MgX2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 9.829e-004
H(0) -1.182e-009
S(-2) -2.227e-003
Sum of residuals (epsilons in documentation): 2.303e+000
Sum of delta/uncertainty limit: 4.414e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Solution 1: Recharge number 3
Input Delta Input+Delta
pH 7.550e+000 + 0.000e+000 = 7.550e+000
Alkalinity 4.016e-003 + 1.061e-004 = 4.122e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 4.300e-003 + 0.000e+000 = 4.300e-003
Ca 1.200e-003 + 0.000e+000 = 1.200e-003
Cl 2.000e-005 + 0.000e+000 = 2.000e-005
Fe(2) 1.000e-006 + 0.000e+000 = 1.000e-006
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 0.000e+000 + 0.000e+000 = 0.000e+000
K 2.000e-005 + 0.000e+000 = 2.000e-005
Mg 1.010e-003 + 0.000e+000 = 1.010e-003
Na 2.000e-005 + 0.000e+000 = 2.000e-005
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 0.000e+000 + 0.000e+000 = 0.000e+000
S(6) 1.600e-004 + 0.000e+000 = 1.600e-004
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -7 + 0 = -7
13C(4) -7 + 0 = -7
34S(-2) 9.7 + 0 = 9.7
34S(6) 9.7 + 0 = 9.7
Solution 2: Mysse
Input Delta Input+Delta
pH 6.610e+000 + 0.000e+000 = 6.610e+000
Alkalinity 5.299e-003 + 0.000e+000 = 5.299e-003
C(-4) 0.000e+000 + 0.000e+000 = 0.000e+000
C(4) 6.870e-003 + -3.353e-004 = 6.535e-003
Ca 1.128e-002 + 0.000e+000 = 1.128e-002
Cl 1.785e-002 + 0.000e+000 = 1.785e-002
Fe(2) 4.000e-007 + 0.000e+000 = 4.000e-007
Fe(3) 0.000e+000 + 0.000e+000 = 0.000e+000
H(0) 1.182e-009 + 0.000e+000 = 1.182e-009
K 2.540e-003 + 0.000e+000 = 2.540e-003
Mg 4.540e-003 + 0.000e+000 = 4.540e-003
Na 3.189e-002 + -1.216e-003 = 3.067e-002
O(0) 0.000e+000 + 0.000e+000 = 0.000e+000
S(-2) 2.600e-004 + 0.000e+000 = 2.600e-004
S(6) 1.986e-002 + 9.930e-004 = 2.085e-002
X 0.000e+000 + 0.000e+000 = 0.000e+000
13C(-4) -2.3 + 0 = -2.3
13C(4) -2.3 + 0 = -2.3
34S(-2) -22.1 + 0 = -22.1
34S(6) 16.3 + 0 = 16.3
Isotopic composition of phases:
13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.147137 = 13.3529
13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum
Solution 1 1.000e+000 1.000e+000 1.000e+000
Solution 2 1.000e+000 1.000e+000 1.000e+000
Phase mole transfers: Minimum Maximum
Dolomite 5.448e-003 4.995e-003 5.843e-003 CaMg(CO3)2
Calcite -1.215e-002 -1.336e-002 -1.065e-002 CaCO3
Anhydrite 2.254e-002 2.036e-002 2.298e-002 CaSO4
CH2O 3.489e-003 2.467e-003 4.303e-003 CH2O
Goethite 7.913e-004 5.106e-004 1.016e-003 FeOOH
Pyrite -7.919e-004 -1.016e-003 -5.123e-004 FeS2
Ca.75Mg.25X2 -7.672e-003 -8.598e-003 -6.972e-003 Ca.75Mg.25X2
NaX 1.534e-002 1.394e-002 1.720e-002 NaX
Halite 1.531e-002 1.429e-002 1.633e-002 NaCl
Sylvite 2.520e-003 2.392e-003 2.648e-003 KCl
Redox mole transfers:
Fe(3) 7.913e-004
H(0) -1.182e-009
S(-2) -1.844e-003
Sum of residuals (epsilons in documentation): 3.290e+000
Sum of delta/uncertainty limit: 7.340e+000
Maximum fractional error in element concentration: 5.000e-002
Model contains minimum number of phases.
===============================================================================
Summary of inverse modeling:
Number of models found: 2
Number of minimal models found: 2
Number of infeasible sets of phases saved: 28
Number of calls to cl1: 80
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End of simulation.
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Reading input data for simulation 2.
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End of Run after 0.657 Seconds.
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