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 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ------------------------------- End of Run after 0.657 Seconds. 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