added SolVol, pH and pe to (essentials)

feat: Optional redox states of species in solution

See merge request naaice/iphreeqc!27

.devcontainer/Dockerfile

@@ -0,0 +1,103 @@
+FROM gcc:11.2.0 AS builder
+
+ENV DEBIAN_FRONTEND=noninteractive
+
+RUN apt-get update \
+    && apt-get install -y \
+    sudo \
+    git \
+    ninja-build \
+    libmpfr-dev \
+    python3-dev && \
+    apt-get clean && \
+    rm -rf /var/lib/apt/lists/*
+
+WORKDIR /tmp
+
+# ARG OPENMPI_VERSION=4.1.1
+# ADD https://download.open-mpi.org/release/open-mpi/v${OPENMPI_VERSION%.*}/openmpi-${OPENMPI_VERSION}.tar.gz /tmp/openmpi.tar.gz
+
+# RUN mkdir openmpi && \ 
+#     tar xf openmpi.tar.gz -C openmpi --strip-components 1 && \
+#     cd openmpi && \
+#     ./configure --prefix=/usr/local && \
+#     make -j $(nproc) && \
+#     make install && \
+#     rm -rf /tmp/openmpi tmp/openmpi.tar.gz
+
+ARG CMAKE_VERSION=3.30.5
+ADD https://github.com/Kitware/CMake/releases/download/v${CMAKE_VERSION}/cmake-${CMAKE_VERSION}-linux-x86_64.sh /tmp/cmake.sh
+
+RUN bash ./cmake.sh --skip-license --prefix=/usr/local \
+    && rm cmake.sh
+
+# ARG LAPACK_VERSION=3.12.0
+# ADD https://github.com/Reference-LAPACK/lapack/archive/refs/tags/v${LAPACK_VERSION}.tar.gz /tmp/lapack.tar.gz
+
+# RUN mkdir lapack && \
+#     tar xf lapack.tar.gz -C lapack --strip-components 1 && \
+#     cd lapack && \
+#     mkdir build && \
+#     cd build && \
+#     cmake .. -G Ninja -DBUILD_SHARED_LIBS=ON && \
+#     ninja install && \
+#     rm -rf /tmp/lapack tmp/lapack.tar.gz
+
+# ARG R_VERSION=4.4.2
+# ADD https://cran.r-project.org/src/base/R-${R_VERSION%%.*}/R-${R_VERSION}.tar.gz /tmp/R.tar.gz
+
+# RUN mkdir R && \
+#     tar xf R.tar.gz -C R --strip-components 1 && \
+#     cd R && \
+#     ./configure --prefix=/usr/local --enable-R-shlib --with-blas --with-lapack && \
+#     make -j $(nproc) && \
+#     make install && \
+#     rm -rf /tmp/R tmp/R.tar.gz
+
+# RUN  /usr/local/bin/R -q -e "install.packages(c('Rcpp', 'RInside', 'qs'), repos='https://cran.rstudio.com/')"
+
+# ARG EIGEN_VERSION=3.4.0
+# ADD https://gitlab.com/libeigen/eigen/-/archive/${EIGEN_VERSION}/eigen-${EIGEN_VERSION}.tar.bz2 /tmp/eigen.tar.bz2
+
+# RUN mkdir eigen && \
+#     tar xf eigen.tar.bz2 -C eigen --strip-components 1 && \
+#     cd eigen && \
+#     mkdir build && \
+#     cd build && \
+#     cmake .. -G Ninja && \
+#     ninja install && \
+#     rm -rf /tmp/eigen tmp/eigen.tar.bz2
+
+ARG GDB_VERSION=15.2
+ADD https://ftp.gnu.org/gnu/gdb/gdb-${GDB_VERSION}.tar.xz /tmp/gdb.tar.xz
+
+RUN mkdir gdb && \
+    tar xf gdb.tar.xz -C gdb --strip-components 1 && \
+    cd gdb && \
+    ./configure --prefix=/usr/local && \
+    make -j $(nproc) && \
+    make install && \
+    rm -rf /tmp/gdb tmp/gdb.tar.xz
+
+RUN useradd -m -s /bin/bash -G sudo vscode \
+    && echo "vscode ALL=(ALL) NOPASSWD:ALL" >> /etc/sudoers
+
+USER vscode
+
+ENV LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH
+
+RUN sh -c "$(wget -O- https://github.com/deluan/zsh-in-docker/releases/download/v1.2.1/zsh-in-docker.sh)" -- \ 
+    -t agnoster \
+    -p zsh-syntax-highlighting
+
+RUN zsh -c "git clone https://github.com/zsh-users/zsh-syntax-highlighting.git ${ZSH_CUSTOM:-~/.oh-my-zsh/custom}/plugins/zsh-syntax-highlighting"
+
+RUN zsh -c "git clone --depth 1 https://github.com/junegunn/fzf.git ~/.fzf && ~/.fzf/install"
+
+RUN mkdir -p /home/vscode/.config/gdb \
+    && echo "set auto-load safe-path /" > /home/vscode/.config/gdb/gdbinit
+
+ENV CMAKE_GENERATOR=Ninja
+ENV CMAKE_EXPORT_COMPILE_COMMANDS=ON
+
+WORKDIR /home/vscode

.devcontainer/devcontainer.json

@@ -0,0 +1,29 @@
+// For format details, see https://aka.ms/devcontainer.json. For config options, see the
+// README at: https://github.com/devcontainers/templates/tree/main/src/docker-existing-dockerfile
+{
+	"build": {
+		"dockerfile": "Dockerfile"
+	},
+	// Features to add to the dev container. More info: https://containers.dev/features.
+	// "features": {},
+	// Use 'forwardPorts' to make a list of ports inside the container available locally.
+	// "forwardPorts": [],
+	// Uncomment the next line to run commands after the container is created.
+	// "postCreateCommand": "cat /etc/os-release",
+	// Configure tool-specific properties.
+	"customizations": {
+		"vscode": {
+			"extensions": [
+				"twxs.cmake",
+				"llvm-vs-code-extensions.vscode-clangd"
+			]
+		}
+	},
+	// in case you want to push/pull from remote repositories using ssh
+	"mounts": [
+		"source=${localEnv:HOME}/.ssh,target=/home/vscode/.ssh,type=bind,consistency=cached",
+		"source=${localEnv:HOME}/.gitconfig,target=/home/vscode/.gitconfig,type=bind,consistency=cached"
+	]
+	// Uncomment to connect as an existing user other than the container default. More info: https://aka.ms/dev-containers-non-root.
+	// "remoteUser": "devcontainer"
+}

.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
-        path: ${{ github.workspace }}/_ctest/Testing/
+        name: ${{ matrix.os }}-${{ github.job }}-results
+        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

.gitignore

@@ -232,4 +232,5 @@ m4/lt~obsolete.m4
 
 .vscode
 .cache
-.build
+.build
+build

.gitlab-ci.yml

@@ -1,134 +1,22 @@
-#
-# https://code.chs.usgs.gov/coupled/iphreeqc
-# SRC 2020-12-02T18:39:55-07:00
-# SRC 2021-10-31T11:23:46-06:00  -- changed pull to squash -- HEAD:9499e78cb2493da6f56683ea669cd7ed23541ddc
-#
-image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
-
-stages:
-  - sync
-  - trigger
+image: ubuntu:24.04
 
 before_script:
-  - eval $(ssh-agent -s)
-  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
-  - mkdir -p ~/.ssh
-  - chmod 700 ~/.ssh
-  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
-  - chmod 644 ~/.ssh/known_hosts
-  - git config --global user.email "darth@empire.com"
-  - git config --global user.name "Darth Vader"
- 
-subtree-sync:
-  stage: sync
+  - apt-get update -y
+  - apt-get install -y build-essential cmake git ninja-build
 
-  ##
-  ## Only run if on the master branch and the variable GROUP is set
-  ##
-  ## change this to
-  ## only:
-  ##  - master@$GROUP/iphreeqc
-  ## and set GROUP to coupled before merge
-  only:
-    refs:
-      - master
-    variables:
-      - $GROUP
-  
-  script:
-    ##
-    ## Must re-clone in order for the subtree merge to work
-    ## tried re-setting the url for the origin but didn't work
-    ##
-    - cd ..
-    - rm -rf ${CI_PROJECT_NAME}
-    - git clone git@${CI_SERVER_HOST}:${CI_PROJECT_PATH}.git
-    - cd ${CI_PROJECT_NAME}
+stages:
+    - test
 
-    ##
-    ## Sync subtrees
-    ##
-    - |
-      #!/bin/bash -ex
-      #
-      # iphreeqc/              git@${CI_SERVER_HOST}:${GROUP}/iphreeqc.git
-      # ├─database/            ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-database.git*                                  database*
-      # ├─examples/            │ └─examples
-      # │ ├─c/                 │   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-commanuscript-cgfinal-examples-c.git*       examples/c*
-      # │ ├─com/               │   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-commanuscript-cgfinal-examples-com.git*     examples/com*
-      # │ └─fortran/           │   └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git* examples/fortran*
-      # ├─phreeqc3-doc/        ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-doc.git*                                       phreeqc3-doc*
-      # ├─phreeqc3-examples/   ├─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-examples.git*                                  phreeqc3-examples*
-      # └─src/                 └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/iphreeqc-src.git%                                       src%
-      #   └─phreeqcpp/           └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src.git                                      src/phreeqcpp
-      #     └─common/              └─git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-src-common.git                             src/phreeqcpp/common
-
-      git_subtree() {
-        git subtree "${1}" --prefix="${2}" "${4}" master 2>&1 | grep -v "^[[:digit:]].*/[[:digit:]].*"
-      }
-
-      declare -A urls=( \
-        ["iphreeqc-src"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/iphreeqc-src.git" \
-        ["phreeqc-commanuscript-cgfinal-examples-c"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-commanuscript-cgfinal-examples-c.git" \
-        ["phreeqc-commanuscript-cgfinal-examples-com"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-commanuscript-cgfinal-examples-com.git" \
-        ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran.git" \
-        ["phreeqc3-database"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-database.git" \
-        ["phreeqc3-doc"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-doc.git" \
-        ["phreeqc3-examples"]="git@${CI_SERVER_HOST}:${GROUP}/subtrees/phreeqc3-examples.git" \
-      )
-
-      declare -A prefixes=( \
-        ["iphreeqc-src"]="src" \
-        ["phreeqc-commanuscript-cgfinal-examples-c"]="examples/c" \
-        ["phreeqc-commanuscript-cgfinal-examples-com"]="examples/com" \
-        ["phreeqc-COMManuscript-CGfinal-examples-fortran"]="examples/fortran" \
-        ["phreeqc3-database"]="database" \
-        ["phreeqc3-doc"]="phreeqc3-doc" \
-        ["phreeqc3-examples"]="phreeqc3-examples" \
-      )
-
-      export GIT_EDITOR=true
-
-      for remote in "${!urls[@]}"; do
-        # git_subtree "pull" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
-        git subtree pull --prefix "${prefixes[$remote]}" --squash "${urls[$remote]}" master
-      done
-
-      for remote in "${!urls[@]}"; do
-        git_subtree "push" "${prefixes[$remote]}" "$remote" "${urls[$remote]}"
-      done
-
-      git push origin master
-      git status
-
-trigger-downstream:
-  stage: trigger
-  ##
-  ## Only run if on the master branch and the variable GROUP is set
-  ##
-  ## change this to
-  ## only:
-  ##  - master@$GROUP/iphreeqc
-  ## and set GROUP to coupled before merge
-  only:
-    refs:
-      - master
-    variables:
-      - $GROUP
-
-  ## Downstream Projects
-  ## triggers and ids are stored at the group level
-  ## webmod https://code.chs.usgs.gov/coupled/webmod
-  script:
-    - echo triggering webmod
-    - curl -X POST -F token=${WEBMOD_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WEBMOD_ID}/trigger/pipeline
-    - sleep 180
-
-  ## Upstream Projects
-  ## iphreeqc-src https://code.chs.usgs.gov/coupled/subtrees/iphreeqc-src
-  ## phreeqc-commanuscript-cgfinal-examples-c https://code.chs.usgs.gov/coupled/subtrees/phreeqc-commanuscript-cgfinal-examples-c
-  ## phreeqc-commanuscript-cgfinal-examples-com https://code.chs.usgs.gov/coupled/subtrees/phreeqc-commanuscript-cgfinal-examples-com
-  ## phreeqc-COMManuscript-CGfinal-examples-fortran https://code.chs.usgs.gov/coupled/subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran
-  ## phreeqc3-database https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-database
-  ## phreeqc3-doc https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-doc
-  ## phreeqc3-examples https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-examples
+test:
+    stage: test
+    script:
+        - mkdir _build && cd _build
+        - cmake -DBUILD_SHARED_LIBS=ON -DCMAKE_BUILD_TYPE=Release -G Ninja ..
+        - ninja 
+        - ctest --output-junit test_results.xml
+    artifacts:
+        when: always
+        paths:
+            - _build/test_results.xml
+        reports:
+            junit: _build/test_results.xml

CMakeLists.txt

@@ -3,7 +3,7 @@ cmake_minimum_required(VERSION 3.20)
 
 project (
   IPhreeqc
-  VERSION 3.6.3
+  VERSION 3.8.5
   LANGUAGES CXX C
   )
 
@@ -220,6 +220,7 @@ target_sources(IPhreeqc
     src/phreeqcpp/UserPunch.cpp
     src/phreeqcpp/UserPunch.h
     src/phreeqcpp/utilities.cpp
+    src/phreeqcpp/GFZ.cpp
     src/thread.h
     src/Var.c
     src/Var.h
@@ -270,6 +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)
@@ -392,8 +399,6 @@ if (BUILD_CLR_LIBS)
 
 endif()
 
-add_subdirectory(poet)
-
 include (CTest)
 
 if (STANDALONE_BUILD)
@@ -410,10 +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
-      GIT_TAG        58d77fa8070e8cec2dc1ed015d66b454c8d78850 # release-1.12.1
+      URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz
       )
 
     mark_as_advanced(
@@ -448,16 +457,21 @@ if (STANDALONE_BUILD)
       gtest_hide_internal_symbols
       )
 
-    FetchContent_GetProperties(googletest)
+    FetchContent_MakeAvailable(googletest)
     if (NOT googletest_POPULATED)
-      FetchContent_Populate(googletest)
-      add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR})
+      # Always build googletest static
+      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)
   endif()
 endif()
 
+add_subdirectory(poet)
+
 # get_cmake_property(_variableNames VARIABLES)
 # list (SORT _variableNames)
 # foreach (_variableName ${_variableNames})

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 \

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) {
-    error("AccumulateLine:line is not a single string\n");
+  if (!Rf_isString(line) || Rf_length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) {
+    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)) {
-    error("a character vector argument expected");
+  if (!Rf_isString(line)) {
+    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_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, mkChar("VR_OUTOFMEMORY")); break;
-        case VR_BADVARTYPE:  SET_STRING_ELT(ans, r-1, mkChar("VR_BADVARTYPE"));  break;
-        case VR_INVALIDARG:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDARG"));  break;
-        case VR_INVALIDROW:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDROW"));  break;
-        case VR_INVALIDCOL:  SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDCOL"));  break;
+        case VR_OK:          SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OK"));          break;
+        case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OUTOFMEMORY")); break;
+        case VR_BADVARTYPE:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_BADVARTYPE"));  break;
+        case VR_INVALIDARG:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDARG"));  break;
+        case VR_INVALIDROW:  SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDROW"));  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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetDumpFileName()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetErrorFileName()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetLogFileName()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetOutputFileName()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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) {
-    error("GetSelectedOutputFileName:nuser must be a single integer\n");
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
+    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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetSelectedOutputFileName()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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));
-    PROTECT(attr = allocVector(STRSXP, n));
+    Rf_protect(list = Rf_allocVector(VECSXP, 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));
-  PROTECT(attr = allocVector(STRSXP, cols));
+  Rf_protect(list = Rf_allocVector(VECSXP, 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"));
-  setAttrib(list, R_ClassSymbol, klass);
+  Rf_protect(klass = Rf_mkString("data.frame"));
+  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));
-    PROTECT(attr = allocVector(STRSXP, n));
+    Rf_protect(list = Rf_allocVector(VECSXP, 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));
-  SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetVersionString()));
+  Rf_protect(ans = Rf_allocVector(STRSXP, 1));
+  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) {
-    error("'filename' is not a single string");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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)) {
-    error("a character vector argument expected");
+  if (!Rf_isString(input)) {
+    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) {
-    error("'input' is not a single string");
+  if (!Rf_isString(input) || Rf_length(input) != 1) {
+    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) {
-    error("'filename' must be a single character string");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1 || STRING_ELT(filename, 0) == NA_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)) {
-    error("a character vector argument expected");
+  if (!Rf_isString(input)) {
+    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)) {
-    error("a character vector argument expected");
+  if (!Rf_isString(input)) {
+    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) {
-    error("SetDumpFileName:filename is not a single string\n");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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) {
-    error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetErrorFileName:filename is not a single string\n");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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) {
-    error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetLogFileName:filename is not a single string\n");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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) {
-    error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetOutputFileName:filename is not a single string\n");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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) {
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetSelectedOutputFileName:nuser must be a single integer\n");
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
+    Rf_error("SetSelectedOutputFileName:nuser must be a single integer\n");
   }
-  if (!isString(filename) || length(filename) != 1) {
-    error("SetSelectedOutputFileName:filename is not a single string\n");
+  if (!Rf_isString(filename) || Rf_length(filename) != 1) {
+    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) {
-    error("nuser must be a single integer\n");
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
+    Rf_error("nuser must be a single integer\n");
   }
-  if (!isLogical(value) || length(value) != 1) {
-    error("value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    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) {
-    error("SetSelectedOutputStringOn:nuser must be a single integer\n");
+  if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
+    Rf_error("SetSelectedOutputStringOn:nuser must be a single integer\n");
   }
-  if (!isLogical(value) || length(value) != 1) {
-    error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
+  if (!Rf_isLogical(value) || Rf_length(value) != 1) {
+    Rf_error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
   }
   int save = R::singleton().GetCurrentSelectedOutputUserNumber();
   R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);

R/build-databases.R

@@ -10,19 +10,23 @@
 ##phreeqc.dat.string   <- paste(scan("../database/phreeqc.dat",   what="", sep="\n"), collapse="\n")
 ##wateq4f.dat.string   <- paste(scan("../database/wateq4f.dat",   what="", sep="\n"), collapse="\n")
 # lists
-Amm.dat            <- scan("Amm.ascii",            what="", sep="\n")
-ColdChem.dat       <- scan("ColdChem.ascii",       what="", sep="\n")
-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")
-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")
-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")
-phreeqc.dat        <- scan("phreeqc.ascii",        what="", sep="\n")
-wateq4f.dat        <- scan("wateq4f.ascii",        what="", sep="\n")
+Amm.dat                               <- scan("Amm.ascii",                               what="", sep="\n")
+ColdChem.dat                          <- scan("ColdChem.ascii",                          what="", sep="\n")
+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")
+phreeqc.dat                           <- scan("phreeqc.ascii",                           what="", sep="\n")
+wateq4f.dat                           <- scan("wateq4f.ascii",                           what="", sep="\n")
 save(list = ls(all = TRUE), file = "phreeqc/data/databases.rda", compress = "xz")
 rm(list = ls(all = TRUE))

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
-##' @title The Tipping_Hurley.dat database
-##' @description Tipping_Hurley.dat is a database for organic-ligand
-##' binding approximating WHAM by Tipping and Hurley.
+##' @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
-##' @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
-##' @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}}.
+##' @name iso.dat
+##' @title The iso.dat database.
+##' @description iso.dat is a partial implementation of the individual component
+##' 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
-##' @title The iso.dat database.
-##' @description iso.dat is a partial implementation of the individual component
-##' approach to isotope calculations as described by Thorstenson and Parkhurst.
-##' The database has been reformatted for use by
+##' @name Tipping_Hurley.dat
+##' @title The Tipping_Hurley.dat database
+##' @description Tipping_Hurley.dat is a database for organic-ligand
+##' binding approximating WHAM by Tipping and Hurley.
 ##' \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
 

build/Makefile

@@ -1,127 +0,0 @@
-# $Id: Makefile 4077 2010-02-18 04:05:37Z charlton $
-
-#
-# To run step by step
-# 1. make source
-# 2. make script
-# 3. make build_all
-# and step 3 may be broken using the following
-# 3a. make prep
-# 3b. make conf
-# 3c. make build
-# 3d. make install
-# 3e. make pkg
-# 3f. make spkg
-# 3g. make finish
-#
-
-NAME := IPhreeqc
-
-FORCE_UPDATE := $(shell svn up ..)
-
-RELEASE ?= $(shell svn st -v dist.sh | cut -b 10- | ( read one two ; echo $$one ) )
-
-ifneq ($(strip $(DATE)),)
-DATE_STAMP  := $(shell date -d $(DATE) "+%m-%d-%Y")
-TOUCH_STAMP :=  $(shell date -d $(DATE) "+%Y%m%d0000")
-endif
-
-TARBALL := $(NAME)-$(VERSION)-$(RELEASE).tar.gz
-
-BUILD_SCRIPT := $(NAME)-$(VERSION)-$(RELEASE).sh
-
-REPOS_PATH ?= trunk
-
-# (ie IPhreeqc-0.1-584-src.tar.bz2)
-SRC_PACKAGE := $(NAME)-$(VERSION)-$(RELEASE)-src.tar.bz2
-
-# (ie IPhreeqc-0.1-584.tar.bz2)
-BIN_PACKAGE := $(NAME)-$(VERSION)-$(RELEASE).tar.bz2
-
-all : check_args $(BIN_PACKAGE)
-	echo $(VERSION) > VERSION
-
-build_all : check_args $(BIN_PACKAGE)
-
-prep : check_args source script
-	time ./$(BUILD_SCRIPT) prep 2>&1 | tee prep-$(RELEASE).log
-
-conf : check_args source script
-	time ./$(BUILD_SCRIPT) conf 2>&1 | tee conf-$(RELEASE).log
-	
-reconf : check_args source script
-	time ./$(BUILD_SCRIPT) reconf 2>&1 | tee reconf-$(RELEASE).log	
-
-build : check_args source script
-	time ./$(BUILD_SCRIPT) build 2>&1 | tee build-$(RELEASE).log
-
-install : check_args source script
-	time ./$(BUILD_SCRIPT) install 2>&1 | tee install-$(RELEASE).log
-
-pkg : check_args source script
-	time ./$(BUILD_SCRIPT) pkg 2>&1 | tee pkg-$(RELEASE).log
-
-spkg : check_args source script
-	time ./$(BUILD_SCRIPT) spkg 2>&1 | tee spkg-$(RELEASE).log
-
-finish : check_args source script
-	time ./$(BUILD_SCRIPT) finish 2>&1 | tee finish-$(RELEASE).log
-	
-upto-conf : check_args source script
-	time ./$(BUILD_SCRIPT) upto-conf 2>&1 | tee upto-conf-$(RELEASE).log
-	
-upto-build : check_args source script
-	time ./$(BUILD_SCRIPT) upto-build 2>&1 | tee upto-build-$(RELEASE).log
-
-upto-install : check_args source script
-	time ./$(BUILD_SCRIPT) upto-install 2>&1 | tee upto-install-$(RELEASE).log
-
-upto-pkg : check_args source script
-	time ./$(BUILD_SCRIPT) upto-pkg 2>&1 | tee upto-pkg-$(RELEASE).log
-	
-upto-spkg : check_args source script
-	time ./$(BUILD_SCRIPT) upto-spkg 2>&1 | tee upto-spkg-$(RELEASE).log	
-
-$(BIN_PACKAGE) : $(TARBALL) $(BUILD_SCRIPT)
-	@echo "Building package $(BIN_PACKAGE) / $(SRC_PACKAGE)"	
-	time ./$(BUILD_SCRIPT) all 2>&1 | tee all-$(RELEASE).log
-	
-source : check_version check_date $(TARBALL)
-	@echo "created $(TARBALL)"
-
-$(TARBALL) : dist.sh $(DATE_STAMP).tstamp
-	@echo "Creating $(TARBALL)"
-	time ./dist.sh -v $(VERSION) -r $(RELEASE) -d $(DATE) -pr $(REPOS_PATH) 2>&1 | tee dist-$(RELEASE).log
-	
-script : check_version $(BUILD_SCRIPT)	
-	@echo "created $(BUILD_SCRIPT)"
-	
-$(BUILD_SCRIPT) : build.sh
-	ln -f build.sh $(BUILD_SCRIPT)
-	
-$(DATE_STAMP).tstamp : 
-	rm -rf *.tstamp
-	touch $(DATE_STAMP).tstamp
-	
-check_args : check_version check_date
-	
-check_version :
-ifeq ($(strip $(VERSION)),)
-	@echo "No version specified"
-	@make -s usage
-	@exit 1
-endif	
-
-check_date :
-ifeq ($(strip $(DATE)),)
-	@echo "No date specified"
-	make usage
-	exit 1
-endif
-
-usage:
-	@echo ""
-	@echo "usage: make VERSION=<number> DATE=<xx/xx/xxxx> [RELEASE=<number>] [SIG=<0|1>]"
-	@echo "    ie make VERSION=0.1 DATE=10/24/2005"
-	@echo "       make VERSION=0.1 DATE=10/24/2005 RELEASE=620 SIG=1"
-	@echo ""

build/build.sh

@@ -1,425 +0,0 @@
-#!/bin/sh
-#
-# IPhreeqc package build script
-#
-# $Id: build.sh 4133 2010-02-24 05:50:31Z charlton $
-#
-# Package maintainers: if the original source is not distributed as a
-# (possibly compressed) tarball, set the value of ${src_orig_pkg_name},
-# and redefine the unpack() helper function appropriately.
-# Also, if the Makefile rule to run the test suite is not "test", change
-# the definition of ${test_rule} below.
-
-# echo everything
-set -x
-
-# find out where the build script is located
-tdir=`echo "$0" | sed 's%[\\/][^\\/][^\\/]*$%%'`
-test "x$tdir" = "x$0" && tdir=.
-scriptdir=`cd $tdir; pwd`
-# find src directory.
-# If scriptdir ends in SPECS, then topdir is $scriptdir/..
-# If scriptdir ends in CYGWIN-PATCHES, then topdir is $scriptdir/../..
-# Otherwise, we assume that topdir = scriptdir
-topdir1=`echo ${scriptdir} | sed 's%/SPECS$%%'`
-topdir2=`echo ${scriptdir} | sed 's%/CYGWIN-PATCHES$%%'`
-if [ "x$topdir1" != "x$scriptdir" ] ; then # SPECS
-  topdir=`cd "${scriptdir}/.."; pwd`
-else
-  if [ "x$topdir2" != "x$scriptdir" ] ; then # CYGWIN-PATCHES
-    topdir=`cd "${scriptdir}/../.."; pwd`
-  else
-    topdir=`cd "${scriptdir}"; pwd`
-  fi
-fi
-
-tscriptname=`basename $0 .sh`
-export PKG=`echo $tscriptname | sed -e 's/\-[^\-]*\-[^\-]*$//'`
-export VER=`echo $tscriptname | sed -e "s/${PKG}\-//" -e 's/\-[^\-]*$//'`
-export REL=`echo $tscriptname | sed -e "s/${PKG}\-${VER}\-//"`
-export MAJOR=`echo $VER | sed -e 's/\.[^.]*//g'`
-export MINOR=`echo $VER | sed -e 's/[^\.]*\.//' -e 's/\.[^\.]*//'`
-export BASEPKG=${PKG}-${VER}-${REL}
-export FULLPKG=${BASEPKG}
-export DIFF_IGNORE="-x *.aps -x *.ncb -x *.opt -x *.dep -x *.mak -x *.chm"
-
-# determine correct decompression option and tarball filename
-export src_orig_pkg_name=
-if [ -e "${src_orig_pkg_name}" ] ; then
-  export opt_decomp=? # Make sure tar punts if unpack() is not redefined
-elif [ -e ${BASEPKG}.tar.gz ] ; then
-  export opt_decomp=z
-  export src_orig_pkg_name=${BASEPKG}.tar.gz
-else
-  echo Cannot find original package.
-  exit 1
-fi
-
-export src_orig_pkg=${topdir}/${src_orig_pkg_name}
-
-# determine correct names for generated files
-export src_pkg_name=${FULLPKG}-src.tar.bz2
-export src_patch_name=${FULLPKG}.patch
-export bin_pkg_name=${FULLPKG}.tar.bz2
-
-export src_pkg=${topdir}/${src_pkg_name}
-export src_patch=${topdir}/${src_patch_name}
-export bin_pkg=${topdir}/${bin_pkg_name}
-export srcdir=${topdir}/${BASEPKG}
-export objdir=${srcdir}/.build
-export instdir=${srcdir}/.inst
-export srcinstdir=${srcdir}/.sinst
-export checkfile=${topdir}/${FULLPKG}.check
-
-prefix=/usr
-sysconfdir=/etc
-localstatedir=/var
-if [ -z "$MY_CFLAGS" ]; then
-  MY_CFLAGS="-O2"
-fi
-if [ -z "$MY_LDFLAGS" ]; then
-  MY_LDFLAGS=
-fi
-
-export install_docs="\
-	ABOUT-NLS \
-	ANNOUNCE \
-	AUTHORS \
-	BUG-REPORTS \
-	CHANGES \
-	CONTRIBUTORS \
-	COPYING \
-	COPYRIGHT \
-	CREDITS \
-	CHANGELOG \
-	ChangeLog* \
-	FAQ \
-	HOW-TO-CONTRIBUTE \
-	INSTALL \
-	KNOWNBUG \
-	LEGAL \
-	LICENSE \
-	NEWS \
-	NOTES \
-	PROGLIST \
-	README \
-	RELEASE_NOTES \
-	THANKS \
-	TODO \
-"
-export install_docs="`for i in ${install_docs}; do echo $i; done | sort -u`"
-export test_rule=test
-if [ -z "$SIG" ]; then
-  export SIG=0	# set to 1 to turn on signing by default
-fi
-
-# helper function
-# unpacks the original package source archive into ./${BASEPKG}/
-# change this if the original package was not tarred
-# or if it doesn't unpack to a correct directory
-unpack() {
-  tar xv${opt_decomp}f "$1"
-}
-
-mkdirs() {
-  (cd "${topdir}" && \
-  rm -fr "${objdir}" "${instdir}" "${srcinstdir}" && \
-  mkdir -p "${objdir}" && \
-  mkdir -p "${instdir}" && \
-  mkdir -p "${srcinstdir}" )
-}
-prep() {
-  (cd "${topdir}" && \
-  unpack "${src_orig_pkg}" && \
-  cd "${topdir}" && \
-  if [ -f "${src_patch}" ] ; then \
-    patch -p0 --binary < "${src_patch}" ;\
-  fi && \
-  mkdirs )
-}
-conf() {
-  (cd "${objdir}" && \
-  CFLAGS="${MY_CFLAGS}" LDFLAGS="${MY_LDFLAGS}" \
-# copy links to ${objdir} for building
-  find "${srcdir}" -mindepth 1 -maxdepth 1 ! -name .build ! -name .inst ! -name .sinst -exec cp -al {} . \; )
-}
-reconf() {
-  (cd ${topdir} && \
-  rm -fr ${objdir} && \
-  mkdir -p ${objdir} && \
-  conf )
-}
-build() {
-  (
-# build IPhreeqc.chm
-# hhc can't handle directory names that begin with a period
-  cd "${topdir}" && \
-  mv "${srcdir}/.build" "${srcdir}/_build" && \
-  cd "${srcdir}/_build/doc" && \
-  make && \
-  cd "${topdir}" && \
-  mv "${srcdir}/_build" "${srcdir}/.build" && \
-# build Win32 libs
-  cd "${topdir}" && \
-  cd "${objdir}" && \
-  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=Release    /p:Platform=Win32 )
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=Debug      /p:Platform=Win32 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=ReleaseDll /p:Platform=Win32 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=DebugDll   /p:Platform=Win32 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=ReleaseCLR /p:Platform=Win32 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=DebugCLR   /p:Platform=Win32 && \
-### build x64 libs
-##  cd "${topdir}" && \
-##  cd "${objdir}" && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=Release    /p:Platform=x64 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=Debug      /p:Platform=x64 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=ReleaseDll /p:Platform=x64 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=DebugDll   /p:Platform=x64 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=ReleaseCLR /p:Platform=x64 && \
-##  MsBuild.exe IPhreeqc.2005.sln /t:IPhreeqc /p:Configuration=DebugCLR   /p:Platform=x64 )
-}
-check() {
-  (cd ${objdir} && \
-  make ${test_rule} | tee ${checkfile} 2>&1 )
-}
-clean() {
-  (cd ${objdir} && \
-  make clean )
-}
-install() {
-  (rm -fr "${instdir}/"* && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/clr" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/doc" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/lib" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/dll" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/include" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/database" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/c" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/c/advect" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/com" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/com/excel" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/com/python" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/cpp" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/cpp/advect" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/fortran" && \
-  mkdir "${instdir}/${FULLPKG}-vs2005-win32/examples/fortran/advect" && \
-  /usr/bin/install -m 755 "${objdir}/doc/IPhreeqc.chm"                       "${instdir}/${FULLPKG}-vs2005-win32/doc/IPhreeqc.chm" && \
-  /usr/bin/install -m 755 "${objdir}/doc/phreeqc3.chm"                       "${instdir}/${FULLPKG}-vs2005-win32/doc/phreeqc3.chm" && \
-  /usr/bin/install -m 755 "${objdir}/doc/IPhreeqc.pdf"                       "${instdir}/${FULLPKG}-vs2005-win32/doc/IPhreeqc.pdf" && \
-  /usr/bin/install -m 755 "${objdir}/phreeqc3-doc/NOTICE.TXT"                "${instdir}/${FULLPKG}-vs2005-win32/doc/NOTICE.txt" && \
-  /usr/bin/install -m 755 "${objdir}/phreeqc3-doc/RELEASE.TXT"               "${instdir}/${FULLPKG}-vs2005-win32/doc/RELEASE.txt" && \
-##  /usr/bin/install -m 755 "${objdir}/clr/"*                                  "${instdir}/${FULLPKG}-vs2005-win32/clr/." && \
-  /usr/bin/install -m 755 "${objdir}/lib/"*                                  "${instdir}/${FULLPKG}-vs2005-win32/lib/." && \
-##  /usr/bin/install -m 755 "${objdir}/dll/"*                                  "${instdir}/${FULLPKG}-vs2005-win32/dll/." && \
-  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.f.inc"                     "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.f90.inc"                   "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.h"                         "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.hpp"                       "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/IPhreeqcCallbacks.h"                "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/Var.h"                              "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/phreeqcpp/PHRQ_io.h"                "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/src/phreeqcpp/Keywords.h"               "${instdir}/${FULLPKG}-vs2005-win32/include/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"*.dat                         "${instdir}/${FULLPKG}-vs2005-win32/database/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/c/advect/"*                    "${instdir}/${FULLPKG}-vs2005-win32/examples/c/advect/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/com/README.txt"                "${instdir}/${FULLPKG}-vs2005-win32/examples/com/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/com/excel/"*                   "${instdir}/${FULLPKG}-vs2005-win32/examples/com/excel/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/com/python/"*                  "${instdir}/${FULLPKG}-vs2005-win32/examples/com/python/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/cpp/advect/"*                  "${instdir}/${FULLPKG}-vs2005-win32/examples/cpp/advect/." && \
-  /usr/bin/install -m 755 "${objdir}/examples/fortran/advect/"*              "${instdir}/${FULLPKG}-vs2005-win32/examples/fortran/advect/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/c/advect/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/com/excel/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/com/python/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"pitzer.dat                    "${instdir}/${FULLPKG}-vs2005-win32/examples/com/python/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"wateq4f.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/com/python/." && \
-  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/cpp/advect/." && \ 
-  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-win32/examples/fortran/advect/." && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/doc" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/clrx64" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/libx64" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/dllx64" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/include" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/database" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/c" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/c/advect" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/com" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/com/excel" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/com/python" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/cpp" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/cpp/advect" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/fortran" && \
-##  mkdir "${instdir}/${FULLPKG}-vs2005-x64/examples/fortran/advect" && \
-##  /usr/bin/install -m 755 "${objdir}/doc/IPhreeqc.chm"                       "${instdir}/${FULLPKG}-vs2005-x64/doc/IPhreeqc.chm" && \
-##  /usr/bin/install -m 755 "${objdir}/doc/phreeqc3.chm"                       "${instdir}/${FULLPKG}-vs2005-x64/doc/phreeqc3.chm" && \
-##  /usr/bin/install -m 755 "${objdir}/doc/IPhreeqc.pdf"                       "${instdir}/${FULLPKG}-vs2005-x64/doc/IPhreeqc.pdf" && \
-##  /usr/bin/install -m 755 "${objdir}/phreeqc3-doc/NOTICE.TXT"                "${instdir}/${FULLPKG}-vs2005-x64/doc/NOTICE.txt" && \
-##  /usr/bin/install -m 755 "${objdir}/phreeqc3-doc/RELEASE.TXT"               "${instdir}/${FULLPKG}-vs2005-x64/doc/RELEASE.txt" && \
-##  /usr/bin/install -m 755 "${objdir}/clrx64/"*                               "${instdir}/${FULLPKG}-vs2005-x64/clrx64/." && \
-##  /usr/bin/install -m 755 "${objdir}/libx64/"*                               "${instdir}/${FULLPKG}-vs2005-x64/libx64/." && \
-##  /usr/bin/install -m 755 "${objdir}/dllx64/"*                               "${instdir}/${FULLPKG}-vs2005-x64/dllx64/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.f.inc"                     "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.f90.inc"                   "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.h"                         "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/IPhreeqc.hpp"                       "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/IPhreeqcCallbacks.h"                "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/Var.h"                              "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/phreeqcpp/PHRQ_io.h"                "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/src/phreeqcpp/Keywords.h"               "${instdir}/${FULLPKG}-vs2005-x64/include/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"*.dat                         "${instdir}/${FULLPKG}-vs2005-x64/database/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/c/advect/"*                    "${instdir}/${FULLPKG}-vs2005-x64/examples/c/advect/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/com/README.txt"                "${instdir}/${FULLPKG}-vs2005-x64/examples/com/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/com/excel/"*                   "${instdir}/${FULLPKG}-vs2005-x64/examples/com/excel/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/com/python/"*                  "${instdir}/${FULLPKG}-vs2005-x64/examples/com/python/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/cpp/advect/"*                  "${instdir}/${FULLPKG}-vs2005-x64/examples/cpp/advect/." && \
-##  /usr/bin/install -m 755 "${objdir}/examples/fortran/advect/"*              "${instdir}/${FULLPKG}-vs2005-x64/examples/fortran/advect/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/c/advect/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/com/excel/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/com/python/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"pitzer.dat                    "${instdir}/${FULLPKG}-vs2005-x64/examples/com/python/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"wateq4f.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/com/python/." && \
-##  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/cpp/advect/." && \ 
-##  /usr/bin/install -m 755 "${objdir}/database/"phreeqc.dat                   "${instdir}/${FULLPKG}-vs2005-x64/examples/fortran/advect/." && \
-  cd "${instdir}" && \
-##  zip -r ${FULLPKG}-vs2005-win32.zip ${FULLPKG}-vs2005-win32 && \
-##  zip -r ${FULLPKG}-vs2005-x64.zip ${FULLPKG}-vs2005-x64 && \
-##  7z a -r ${FULLPKG}-vs2005-win32.7z ${FULLPKG}-vs2005-win32 && \
-##  7z a -r ${FULLPKG}-vs2005-x64.7z ${FULLPKG}-vs2005-x64 && \
-  rm -fr ${FULLPKG}-vs2005-win32 )
-##  rm -fr ${FULLPKG}-vs2005-x64 )
-}
-strip() {
-  (cd "${instdir}" && \
-  echo 'SKIPPING find . -name "*.dll" -or -name "*.exe" | xargs strip 2>&1' ; \
-  true )
-}
-list() {
-  (cd ${instdir} && \
-  find . -name "*" ! -type d | sed 's%^\.%  %' ; \
-  true )
-}
-depend() {
-  (cd ${instdir} && \
-  find ${instdir} -name "*.exe" -o -name "*.dll" | xargs cygcheck | \
-  sed -e '/\.exe/d' -e 's,\\,/,g' | sort -bu | xargs -n1 cygpath -u \
-  | xargs cygcheck -f | sed 's%^%  %' | sort -u ; \
-  true )
-}
-pkg() {
-  (cd "${instdir}" && \
-  tar cvjf "${bin_pkg}" * )
-}
-mkpatch() {
-  (cd "${srcdir}" && \
-  find . -name "autom4te.cache" | xargs rm -rf ; \
-  unpack "${src_orig_pkg}" && \
-  cd "${srcdir}" && \
-  mv "${BASEPKG}" ../${BASEPKG}-orig && \
-  cd "${topdir}" && \
-  diff -urN -x '.build' -x '.inst' -x '.sinst' \
-    ${DIFF_IGNORE} \
-    ${BASEPKG}-orig ${BASEPKG} > \
-    ${srcinstdir}/${src_patch_name} ; \
-  rm -rf ${BASEPKG}-orig )
-}
-# Note: maintainer-only functionality
-acceptpatch() {
-  cp --backup=numbered ${srcinstdir}/${src_patch_name} ${topdir}
-}
-spkg() {
-  (mkpatch && \
-  if [ "${SIG}" -eq 1 ] ; then \
-    name=${srcinstdir}/${src_patch_name} text="PATCH" sigfile ; \
-  fi && \
-  cp "${src_orig_pkg}" "${srcinstdir}/${src_orig_pkg_name}" && \
-  if [ "${SIG}" -eq 1 ] ; then \
-    name=${src_orig_pkg} text="ORIG_PKG" sigfile ; \
-  fi && \
-  cp dist.sh "${srcinstdir}/" && \
-  cp Makefile "${srcinstdir}/" && \
-  if [ -e ${src_orig_pkg}.sig ] ; then \
-    cp ${src_orig_pkg}.sig ${srcinstdir}/ ; \
-  fi && \
-  cp $0 "${srcinstdir}/`basename $0`" && \
-  name=$0 text="SCRIPT" sigfile && \
-  if [ "${SIG}" -eq 1 ] ; then \
-    cp $0.sig "${srcinstdir}/" ; \
-  fi && \
-  cd "${srcinstdir}" && \
-  tar cvjf "${src_pkg}" * )
-}
-finish() {
-  rm -rf `echo $phast_ser | sed "s^/.*^^"` && \
-  rm -rf "${srcdir}"
-}
-sigfile() {
-  if [ \( "${SIG}" -eq 1 \) -a \( -e $name \) -a \( \( ! -e $name.sig \) -o \( $name -nt $name.sig \) \) ]; then \
-    if [ -x /usr/bin/gpg ]; then \
-      echo "$text signature need to be updated"; \
-      rm -f $name.sig; \
-      /usr/bin/gpg --detach-sign $name; \
-    else \
-      echo "You need the gnupg package installed in order to make signatures."; \
-    fi; \
-  fi
-}
-checksig() {
-  if [ -x /usr/bin/gpg ]; then \
-    if [ -e ${src_orig_pkg}.sig ]; then \
-      echo "ORIGINAL PACKAGE signature follows:"; \
-      /usr/bin/gpg --verify ${src_orig_pkg}.sig ${src_orig_pkg}; \
-    else \
-      echo "ORIGINAL PACKAGE signature missing."; \
-    fi; \
-    if [ -e $0.sig ]; then \
-      echo "SCRIPT signature follows:"; \
-      /usr/bin/gpg --verify $0.sig $0; \
-    else \
-      echo "SCRIPT signature missing."; \
-    fi; \
-    if [ -e ${src_patch}.sig ]; then \
-      echo "PATCH signature follows:"; \
-      /usr/bin/gpg --verify ${src_patch}.sig ${src_patch}; \
-    else \
-      echo "PATCH signature missing."; \
-    fi; \
-  else
-    echo "You need the gnupg package installed in order to check signatures." ; \
-  fi
-}
-while test -n "$1" ; do
-  case $1 in
-    prep)		prep ; STATUS=$? ;;
-    mkdirs)		mkdirs ; STATUS=$? ;;
-    conf)		conf ; STATUS=$? ;;
-    configure)		conf ; STATUS=$? ;;
-    reconf)		reconf ; STATUS=$? ;;
-    build)		build ; STATUS=$? ;;
-    make)		build ; STATUS=$? ;;
-    check)		check ; STATUS=$? ;;
-    test)		check ; STATUS=$? ;;
-    clean)		clean ; STATUS=$? ;;
-    install)		install ; STATUS=$? ;;
-    list)		list ; STATUS=$? ;;
-    depend)		depend ; STATUS=$? ;;
-    strip)		strip ; STATUS=$? ;;
-    package)		pkg ; STATUS=$? ;;
-    pkg)		pkg ; STATUS=$? ;;
-    mkpatch)		mkpatch ; STATUS=$? ;;
-    acceptpatch)	acceptpatch ; STATUS=$? ;;
-    src-package)	spkg ; STATUS=$? ;;
-    spkg)		spkg ; STATUS=$? ;;
-    finish)		finish ; STATUS=$? ;;
-    checksig)		checksig ; STATUS=$? ;;
-    first)		mkdirs && spkg && finish ; STATUS=$? ;;
-    all)		checksig && prep && conf && build && install && \
-			strip && pkg && spkg && finish ; \
-			STATUS=$? ;;
-    *) echo "Error: bad arguments" ; exit 1 ;;
-  esac
-  ( exit ${STATUS} ) || exit ${STATUS}
-  shift
-done
-

build/dist.sh

@@ -1,290 +0,0 @@
-#!/bin/sh
-# $Id: dist.sh 4132 2010-02-24 05:35:35Z charlton $
-
-#
-# USAGE: ./dist.sh -v VERSION -r REVISION -d RELEASE_DATE 
-#                  [-rs REVISION-SVN] [-pr REPOS-PATH]
-#                  [-zip] [-alpha ALPHA_NUM|-beta BETA_NUM|-rc RC_NUM]
-#
-#   Create a distribution tarball, labelling it with the given VERSION.
-#   The REVISION or REVISION-SVN will be used in the version string.
-#   The tarball will be constructed from the root located at REPOS-PATH.
-#   If REPOS-PATH is not specified then the default is "branches/VERSION".
-#   For example, the command line:
-#
-#      ./dist.sh -v 0.24.2 -r 6284
-#
-#   from the top-level of a branches/0.24.2 working copy will create
-#   the 0.24.2 release tarball.
-#
-#   When building a alpha, beta or rc tarballs pass the apppropriate flag
-#   followed by the number for that release.  For example you'd do
-#   the following for a Beta 1 release:
-#      ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
-# 
-#   If neither an -alpha, -beta or -rc option with a number is
-#   specified, it will build a release tarball.
-#  
-#   To build a Windows zip file package pass -zip.
-
-# echo everything
-set -x
-
-# A quick and dirty usage message
-USAGE="USAGE: ./dist.sh -v VERSION -r REVISION -d RELEASE_DATE \
-[-rs REVISION-SVN ] [-pr REPOS-PATH] \
-[-alpha ALPHA_NUM|-beta BETA_NUM|-rc RC_NUM] \
-[-zip]
- EXAMPLES: ./dist.sh -v 0.36.0 -r 8278 -d 2/7/05
-           ./dist.sh -v 0.36.0 -r 8278 -d 2/7/05 -pr trunk
-           ./dist.sh -v 0.36.0 -r 8282 -d 2/7/05 -rs 8278 -pr tags/0.36.0
-           ./dist.sh -v 0.36.0 -r 8282 -d 2/7/05 -rs 8278 -pr tags/0.36.0 -alpha
-           ./dist.sh -v 0.36.0 -r 8282 -d 2/7/05 -rs 8278 -pr tags/0.36.0 -beta 1"
-
-
-
-
-# Let's check and set all the arguments
-ARG_PREV=""
-
-for ARG in $@
-do
-  if [ "$ARG_PREV" ]; then
-
-    case $ARG_PREV in
-         -v)  VERSION="$ARG" ;;
-         -r)  REVISION="$ARG" ;;
-        -rs)  REVISION_SVN="$ARG" ;;
-        -pr)  REPOS_PATH="$ARG" ;;
-        -rc)  RC="$ARG" ;;
-      -beta)  BETA="$ARG" ;;
-     -alpha)  ALPHA="$ARG" ;;
-         -d)  RDATE="$ARG" ;;
-          *)  ARG_PREV=$ARG ;;
-    esac
-
-    ARG_PREV=""
-
-  else
-
-    case $ARG in
-      -v|-r|-rs|-pr|-beta|-rc|-alpha|-d)
-        ARG_PREV=$ARG
-        ;;
-      -zip)
-        ZIP=1
-        ARG_PREV=""
-	;;
-      *)
-        echo " $USAGE"
-        exit 1
-        ;;
-    esac
-  fi
-done
-
-if [ -z "$REVISION_SVN" ]; then
-  REVISION_SVN=$REVISION
-fi
-
-if [ -n "$ALPHA" ] && [ -n "$BETA" ] ||
-   [ -n "$ALPHA" ] && [ -n "$RC" ] ||
-   [ -n "$BETA" ] && [ -n "$RC" ] ; then
-  echo " $USAGE"
-  exit 1
-elif [ -n "$ALPHA" ] ; then
-  VER_TAG="Alpha $ALPHA"
-  VER_NUMTAG="-alpha$ALPHA" 
-elif [ -n "$BETA" ] ; then
-  VER_TAG="Beta $BETA"
-  VER_NUMTAG="-beta$BETA"
-elif [ -n "$RC" ] ; then
-  VER_TAG="Release Candidate $RC"
-  VER_NUMTAG="-rc$RC"
-else
-  VER_TAG="r$REVISION_SVN"
-  VER_NUMTAG="-$REVISION"
-fi
-  
-if [ -n "$ZIP" ] ; then
-  EXTRA_EXPORT_OPTIONS="--native-eol CRLF"
-fi
-
-if [ -z "$VERSION" ] || [ -z "$REVISION" ] || [ -z "$RDATE" ]; then
-  echo " $USAGE"
-  exit 1
-fi
-
-VER="$VERSION"
-REL="$REVISION"
-LOWER='abcdefghijklmnopqrstuvwxyz'
-UPPER='ABCDEFGHIJKLMNOPQRSTUVWXYZ'
-VER_UC=`echo $VER | sed -e "y/$LOWER/$UPPER/"`
-
-RELEASE_DATE="`date -d "$RDATE" "+%B %e, %G"`"
-V_FIXDATE="`date -d "$RDATE" "+%d-%b-%G"`"
-
-if [ -z "$REPOS_PATH" ]; then
-  REPOS_PATH="branches/$VERSION"
-else
-  REPOS_PATH="`echo $REPOS_PATH | sed 's/^\/*//'`"
-fi
-
-DISTNAME="IPhreeqc-${VERSION}${VER_NUMTAG}"
-DIST_SANDBOX=.dist_sandbox
-DISTPATH="$DIST_SANDBOX/$DISTNAME"
-
-echo "Distribution will be named: $DISTNAME"
-echo " release branch's revision: $REVISION"
-echo "     executable's revision: $REVISION_SVN"
-echo "     constructed from path: /$REPOS_PATH"
-echo "              release date: $RELEASE_DATE"
-
-rm -rf "$DIST_SANDBOX"
-mkdir "$DIST_SANDBOX"
-echo "Removed and recreated $DIST_SANDBOX"
-
-echo "Exporting revision $REVISION of IPhreeqc into sandbox..."
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/IPhreeqc/$REPOS_PATH" \
-	     "$DISTNAME")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-	     
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc3/$REPOS_PATH/src" \
-	     "$DISTNAME/src/phreeqcpp")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-	     	     
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc3/$REPOS_PATH/doc" \
-	     "$DISTNAME/phreeqc3-doc")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-	     	     
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc3/$REPOS_PATH/database" \
-	     "$DISTNAME/database")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-	     
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc/trunk/COMManuscript/C&Gfinal/examples/c" \
-	     "$DISTNAME/examples/c")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc/trunk/COMManuscript/C&Gfinal/examples/com" \
-	     "$DISTNAME/examples/com")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc/trunk/COMManuscript/C&Gfinal/examples/fortran" \
-	     "$DISTNAME/examples/fortran")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-
-(cd "$DIST_SANDBOX" && \
- 	${SVN:-svn} export -q $EXTRA_EXPORT_OPTIONS --ignore-externals -r "$REVISION" \
-	     "http://internalbrr.cr.usgs.gov/svn_GW/phreeqc3/trunk/HTMLversion/phreeqc3.chm" \
-	     "$DISTNAME/doc")
-if [ $? != 0 ] ; then
-  echo "svn checkout error"
-  exit $?;
-fi
-
-
-
-ver_major=`echo $VERSION | cut -d '.' -f 1`
-ver_minor=`echo $VERSION | cut -d '.' -f 2`
-ver_patch=`echo $VERSION | cut -d '.' -f 3`
-
-if [ -z "$ver_patch" ]; then
-  ver_patch="0"
-fi
-
-SED_FILES="$DISTPATH/phreeqc3-doc/RELEASE.TXT \
-           $DISTPATH/src/Version.h \
-           $DISTPATH/src/IPhreeqc.h"
-
-for vsn_file in $SED_FILES
-do
-  sed \
-   -e "/#define *VER_MAJOR/s/[0-9]\+/$ver_major/" \
-   -e "/#define *VER_MINOR/s/[0-9]\+/$ver_minor/" \
-   -e "/#define *VER_PATCH/s/[0-9]\+/$ver_patch/" \
-   -e "/#define *VER_REVISION/s/[0-9]\+/$REVISION_SVN/" \
-   -e "s/@RELEASE_DATE@/$RELEASE_DATE/g" \
-   -e "s/@PHREEQC_VER@/$VER/g" \
-   -e "s/@PHREEQC_DATE@/$RELEASE_DATE/g" \
-   -e "s/@REVISION_SVN@/$REVISION_SVN/g" \
-    < "$vsn_file" > "$vsn_file.tmp"
-  unix2dos "$vsn_file.tmp" 2> /dev/null
-  mv -f "$vsn_file.tmp" "$vsn_file"
-  cp "$vsn_file" "$vsn_file.dist"
-done
-
-
-if [ -z "$ZIP" ]; then
-  echo "Rolling $DISTNAME.tar ..."
-  (cd "$DIST_SANDBOX" > /dev/null && tar c "$DISTNAME") > \
-    "$DISTNAME.tar"
-  echo "Compressing to $DISTNAME.tar.gz ..."
-  gzip -9f "$DISTNAME.tar"
-else
-  echo "Rolling $DISTNAME.zip ..."
-  (cd "$DIST_SANDBOX" > /dev/null && zip -q -r - "$DISTNAME") > \
-    "$DISTNAME.zip"
-fi
-echo "Removing sandbox..."
-rm -rf "$DIST_SANDBOX"
-
-echo ""
-echo "Done:"
-if [ -z "$ZIP" ]; then
-  ls -l "$DISTNAME.tar.gz"
-  echo ""
-  echo "md5sums:"
-  md5sum "$DISTNAME.tar.gz"
-  type sha1sum > /dev/null 2>&1
-  if [ $? -eq 0 ]; then
-    echo ""
-    echo "sha1sums:"
-    sha1sum "$DISTNAME.tar.gz"
-  fi
-else
-  ls -l "$DISTNAME.zip"
-  echo ""
-  echo "md5sum:"
-  md5sum "$DISTNAME.zip"
-  type sha1sum > /dev/null 2>&1
-  if [ $? -eq 0 ]; then
-    echo ""
-    echo "sha1sum:"
-    sha1sum "$DISTNAME.zip"
-  fi
-fi

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()

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

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. 

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. 

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\

database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat

@@ -14,7 +14,7 @@
 # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY
 # update 08.01.2019 - corrected INFCNA formula and reaction
 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to 
-# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018)
+# phreeqc A[3]*log10(T); for phases added in update 03.12.2018)
 #
 # for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch)
 

database/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat

@@ -12434,7 +12434,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12814,7 +12814,7 @@ References
 # 15bla/vie           Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780.
 # 17bbla              Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p.
 # 16bla               Blanc P., (2016) Biomore WP1 progress report
-# 17roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 17roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 07pow/bro           Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA.
 # 00pui               Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96.
 # 09xio               Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451.

database/OtherDatabases/THEREDA_2020_PHRQ.dat

@@ -1936,7 +1936,7 @@ K+ = K+
         # calculation mode: Entered
         # datatype category: R (Reaction Data)
         # evaluation data quality, data class, data source: 1, 1, 4
-        # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS
+        # data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS
         #                   contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and
         #                   characterized by EXAFS measurements
         # LOGK298 value reference: FEL/NEC2010
@@ -2672,7 +2672,7 @@ PHASES
         #   S298   = 669 J mol-1 K-1, GUI/FAN2003
 
 
-  # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
+  # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24
 Al(OH)3(am)             
         1 Al(OH)3 =  +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+
         log_k     -13.759         
@@ -19892,7 +19892,7 @@ O2                      Na+                     Mg+2                    -0.01709
 #    Volume: 40
 #    Page: 980-990
 #    Doi: 10.1016/j.jct.2008.02.006
-#    Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
+#    Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6
 
 # YOU/BAT1981
 #    Type: Book
@@ -20187,7 +20187,7 @@ O2                      Na+                     Mg+2                    -0.01709
 # STE/HOO1944
 #    Type: Journal
 #    Language: English
-#    Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature
+#    Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature
 #    Author: Hooley, J. G., Stephenson, C. C.
 #    Pubname: Journal of the American Chemical Society
 #    Year: 1944

database/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat

@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat

@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/ThermoddemV1.10_15Dec2020.dat

@@ -12554,7 +12554,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12588,7 +12588,7 @@ References
 # 17abla              Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
 # 17bbla              Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
 # 17gai/vie           Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
-# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 18nea               NEA, 2018. Forthcoming TDB selection on cement minerals
 # 18sig               SIGARRR, 2018. Forthcoming results from the project.
 # 33dan               D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11

database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat

@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat

@@ -3459,7 +3459,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6201,7 +6201,7 @@ SOLUTION_SPECIES
      -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7659,7 +7659,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10771,7 +10771,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat

@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      #-llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      #-llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      #-llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat

@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      #-llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      #-llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      #-llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat

@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 3.000e-     + 1.000Cm+3
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat

@@ -3430,7 +3430,7 @@ SOLUTION_SPECIES
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
      -llnl_gamma 5.7
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6692,7 +6692,7 @@ SOLUTION_SPECIES
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
      -llnl_gamma 3.4
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -8393,7 +8393,7 @@ SOLUTION_SPECIES
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
      -llnl_gamma 5.7
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -11759,7 +11759,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/OtherDatabases/thermochemie/sit.dat

@@ -3493,7 +3493,7 @@ SOLUTION_SPECIES
      -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0
 
 1.000Eu+3     + 1.000NO3-     = Eu(NO3)+2
-     log_k     1.210     #09RAO/TIA1 (Calculated usig SIT)
+     log_k     1.210     #09RAO/TIA1 (Calculated using SIT)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0
@@ -6277,7 +6277,7 @@ SOLUTION_SPECIES
      -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0
 
 1.000NpO2+2     - 2.000H+     + 2.000H2O     = NpO2(OH)2
-     log_k   -12.210     #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k   -12.210     #Estimated by correlation with An(VI) in function of ionic radii
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0
@@ -7740,7 +7740,7 @@ SOLUTION_SPECIES
      -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0
 
 1.000Sm+3     - 1.000H+     + 1.000H4(SiO4)     = SmSiO(OH)3+2
-     log_k    -2.620     #Orginal data 07THA/SIN and 96JEN/CHO1
+     log_k    -2.620     #Original data 07THA/SIN and 96JEN/CHO1
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0
@@ -10648,7 +10648,7 @@ Cm     = 1.000Cm+3     + 1.500H2O     - 3.000H+     - 0.750O2
 
 Cm2(CO3)3(am)
 Cm2(CO3)3     = 3.000CO3-2     + 2.000Cm+3
-     log_k   -33.900     #estimated in analogy wiht Ln(III) and Am(III)
+     log_k   -33.900     #estimated in analogy with Ln(III) and Am(III)
      # delta_h  0.000     #kJ/mol        
      # Enthalpy of formation:                   #kJ/mol        
      -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0

database/PHREEQC_ThermoddemV1.10_15Dec2020.dat

@@ -12554,7 +12554,7 @@ References
 # 08bas/pet           Basciano L.C., Peterson R.C. (2008)  Amer. Mineral., 93, 853-862
 # 08bla               Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p.
 # 08gai               Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR
-# 08las               Lassin A., 2008, personnal calculations.
+# 08las               Lassin A., 2008, personal calculations.
 # 08per/pok           Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731
 # 08sch/lot           Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349.
 # 08vie               Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p.
@@ -12571,7 +12571,7 @@ References
 # 11bla/las           Blanc P., Lassin A. 2011. Thermoddem report 2011
 # 11maj/dra           Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391
 # 11pal/ben           Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269.
-# 11par/cor           Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR
+# 11par/cor           Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR
 # 11sky               Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258.
 # 11vie/bla           Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014
 # 12bla               Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p
@@ -12588,7 +12588,7 @@ References
 # 17abla              Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR.
 # 17bbla              Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p.
 # 17gai/vie           Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry.
-# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited
+# 18roo/vie           Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted
 # 18nea               NEA, 2018. Forthcoming TDB selection on cement minerals
 # 18sig               SIGARRR, 2018. Forthcoming results from the project.
 # 33dan               D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11

database/SIT/ThermoChimie7d_sit_JUNE_2011.dat

@@ -4633,7 +4633,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -8006,7 +8006,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 

database/SIT/ThermoSIT.dat

@@ -4445,7 +4445,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -7829,7 +7829,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 

database/SIT/sit-total.txt

@@ -4448,7 +4448,7 @@ SOLUTION_SPECIES
 
 
 +1.000Sm+3     -1.000H+     +1.000H4(SiO4)          = SmSiO(OH)3+2
-     log_k    -2.62         #Orginal data 07THA/SIN and 96JEN/CHO
+     log_k    -2.62         #Original data 07THA/SIN and 96JEN/CHO
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -7838,7 +7838,7 @@ SOLUTION_SPECIES
 
 
 +1.000NpO2+2     -2.000H+     +2.000H2O          = NpO2(OH)2
-     log_k    -12.21        #Estimated by correlation with An(VI) in funciton of ionic radii
+     log_k    -12.21        #Estimated by correlation with An(VI) in function of ionic radii
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 
@@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+     +1.000CO3-2     +1.000Cm+3     +1.000H2O
 
 Cm2(CO3)3(am)
 Cm2(CO3)3 = +3.000CO3-2     +2.000Cm+3     
-     log_k    -33.9         #estimated in analogy wiht Ln(III) and Am(III)
+     log_k    -33.9         #estimated in analogy with Ln(III) and Am(III)
      #delta_h               kJ/mol        #
      # Enthalpy of formation:                           kJ/mol        
 

database/frezchem.dat

@@ -577,7 +577,7 @@ END
 #	Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
 #	Springer, Berlin/Heidelberg.
 #
-#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
+#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
 #
 #	Toner, J. D., and R. S. Sletten (2013)
 #	The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport

database/minimum.dat

@@ -1,66 +1,70 @@
+# 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(0)		H2	0	H
-H(1)		H+	-1.0	0           1
-E		e-	0	0.0		0
-O		H2O	0	O		16.0
-O(0)		O2	0	O
-O(-2)		H2O	0	0
-C		CO3-2	2.0	HCO3		12.0111       60                12
-Ca          Ca+2            0        40.08             40.08
-Al          Al+3             0        27               27
-Si          H4SiO4             0      SiO2      28.0843
+H H+ -1 H 1.008
+H(0) H2 0 H
+H(1) H+ -1 0 1
+E e- 1 0 0
+O H2O 0 O 16
+O(0) O2 0 O
+O(-2) H2O 0 0
+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
-	-dw	9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3.
+	-gamma 9 0
+	-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
-	-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
+	-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 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
 Al+3 = Al+3
-	-gamma	9.0	0
-	-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.
+	-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
 H4SiO4 = H4SiO4
-	-dw	 1.10e-9
-	-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1
+	-dw 1.1e-9
+	-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
+	-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 -22.9 1.89 0 1.09 0 0 1
 2 H2O = O2 + 4 H+ + 4 e-
-	-log_k	-86.08
+	-log_k -86.08
 	-delta_h 134.79 kcal
-	-dw	 2.35e-9
-	-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt
+	-dw 2.35e-9
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
 2 H+ + 2 e- = H2
-	-log_k	-3.15
+	-log_k -3.15
 	-delta_h -1.759 kcal
-	-dw	 5.13e-9
-	-Vm 6.52  0.78  0.12 # supcrt
+	-dw 5.13e-9
+	-Vm 6.52 0.78 0.12 # supcrt
 CO3-2 = CO3-2
-	-gamma	5.4	0
-        -dw	0.955e-9  28.9  14.3  98.1
-	-Vm  8.69  -10.2  -20.31  -0.131  4.65  0  3.75  0  -4.04e-2  0.678
+	-gamma 5.4 0
+        -dw 0.955e-9 28.9 14.3 98.1
+	-Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678
 CO3-2 + H+ = HCO3-
-	-log_k	10.329
-	-delta_h -3.561	kcal
-	-analytic  107.8871  0.03252849  -5151.79  -38.92561  563713.9
-	-gamma	5.4      0
-	-dw	1.18e-9  -182  0.351  -4.94
-	-Vm  9.03  -7.03e-2  -13.38  0  2.05  0  0  128  0  0.8242
+	-log_k 10.329
+	-delta_h -3.561 kcal
+	-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
+	-gamma 5.4 0
+	-dw 1.18e-9 -182 0.351 -4.94
+	-Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242
 CO3-2 + 2 H+ = CO2 + H2O
-	-log_k	16.681
-	-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
+	-log_k 16.681
+	-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 -1.6 # McBride et al. 2015, JCED 60, 171
 	-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
 END

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':
-        # 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()
+    start = time.perf_counter()
     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 '=========='
-        print 'number of cells:    ', ncells
-        print 'number of shifts:   ', nshifts
-        print 'number of processes:', processes
-        print 'run_time:           ', run_time
+        print('Statistics')
+        print('==========')
+        print('number of cells:    ', ncells)
+        print('number of shifts:   ', nshifts)
+        print('number of processes:', processes)
+        print('run_time:           ', run_time)
         plot(ncells, outflow, model.component_names)
 
     main(ncells=400, nshifts=1200, processes=2)

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>
-    )
-  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>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<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>
-    )
-  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>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<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>
-    )
-  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>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<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>
-    )
-  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>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<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>
-    )
-  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>
+    COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<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

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\

gtest/TestIPhreeqc.cpp

@@ -1929,7 +1929,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLineCount)
 	obj.SetDumpStringOn(true);
 	ASSERT_EQ(true, obj.GetDumpStringOn());
 	ASSERT_EQ(0, obj.RunAccumulated());
-	ASSERT_EQ(34, obj.GetDumpStringLineCount());
+	ASSERT_EQ(35, obj.GetDumpStringLineCount());
 }
 
 TEST(TestIPhreeqc, TestGetDumpStringLine)
@@ -1955,7 +1955,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine)
 	obj.SetDumpStringOn(true);
 	ASSERT_EQ(true, obj.GetDumpStringOn());
 	ASSERT_EQ(0, obj.RunAccumulated());
-	ASSERT_EQ(34, obj.GetDumpStringLineCount());
+	ASSERT_EQ(35, obj.GetDumpStringLineCount());
 
 	int line = 0;
 
@@ -1968,6 +1968,7 @@ TEST(TestIPhreeqc, TestGetDumpStringLine)
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-cb"));
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-density"));
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscosity"));
+	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-viscos_0"));
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr("-totals"));
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" C(4) "));
 	EXPECT_THAT(obj.GetDumpStringLine(line++), HasSubstr(" Ca "));
@@ -2125,6 +2126,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName)
 	{
 		++i;
 	}
+	ifs.close();
 
 	int line = 0;
 	EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW"));
@@ -2136,6 +2138,7 @@ TEST(TestIPhreeqc, TestSetDumpFileName)
 	EXPECT_THAT(lines[line++], HasSubstr("-cb"));
 	EXPECT_THAT(lines[line++], HasSubstr("-density"));
 	EXPECT_THAT(lines[line++], HasSubstr("-viscosity"));
+	EXPECT_THAT(lines[line++], HasSubstr("-viscos_0"));
 	EXPECT_THAT(lines[line++], HasSubstr("-totals"));
 	EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
 	EXPECT_THAT(lines[line++], HasSubstr(" Ca "));
@@ -2608,7 +2611,7 @@ 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 +2847,7 @@ 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 +4101,7 @@ 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());

gtest/TestIPhreeqcLib.cpp

@@ -1819,7 +1819,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLineCount)
 	ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0));
 	ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1));
 	ASSERT_EQ(0, ::RunAccumulated(n));
-	ASSERT_EQ(34, ::GetDumpStringLineCount(n));
+	ASSERT_EQ(35, ::GetDumpStringLineCount(n));
 
 	if (n >= 0)
 	{
@@ -1847,8 +1847,8 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine)
 	ASSERT_EQ(IPQ_OK, ::SetSelectedOutputFileOn(n, 0));
 	ASSERT_EQ(IPQ_OK, ::SetDumpFileOn(n, 0));
 	ASSERT_EQ(IPQ_OK, ::SetDumpStringOn(n, 1));
-	ASSERT_EQ(0, ::RunAccumulated(n));
-	ASSERT_EQ(34, ::GetDumpStringLineCount(n));
+	ASSERT_EQ(0,      ::RunAccumulated(n));
+	ASSERT_EQ(35,     ::GetDumpStringLineCount(n));
 
 	int line = 0;
 
@@ -1861,6 +1861,7 @@ TEST(TestIPhreeqcLib, TestGetDumpStringLine)
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-cb"));
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-density"));
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscosity"));
+	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-viscos_0"));
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr("-totals"));
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" C(4) "));
 	EXPECT_THAT(::GetDumpStringLine(n, line++), HasSubstr(" Ca "));
@@ -2343,6 +2344,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName)
 	{
 		++i;
 	}
+	ifs.close();
 
 	int line = 0;
 	EXPECT_THAT(lines[line++], HasSubstr("SOLUTION_RAW"));
@@ -2354,6 +2356,7 @@ TEST(TestIPhreeqcLib, TestSetDumpFileName)
 	EXPECT_THAT(lines[line++], HasSubstr("-cb"));
 	EXPECT_THAT(lines[line++], HasSubstr("-density"));
 	EXPECT_THAT(lines[line++], HasSubstr("-viscosity"));
+	EXPECT_THAT(lines[line++], HasSubstr("-viscos_0"));
 	EXPECT_THAT(lines[line++], HasSubstr("-totals"));
 	EXPECT_THAT(lines[line++], HasSubstr(" C(4) "));
 	EXPECT_THAT(lines[line++], HasSubstr(" Ca "));
@@ -2853,7 +2856,7 @@ 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 +3118,7 @@ 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 +4067,7 @@ 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));

phreeqc3-doc/README.Phreeqc.TXT

@@ -221,7 +221,7 @@ D.4. Compile and install PHREEQC
       Phreeqc_2_1999_manual.pdf         Manual for PHREEQC version 2
       phreeqc.txt                       Short explanation for PHREEQC
       phreeqc3.chm                      Latest PHREEQC documentation
-      wrir02-4172.pdf                   Documenation of isotope calculations
+      wrir02-4172.pdf                   Documentation of isotope calculations
     
    Install\examples files:
       Input files for the 22 examples described in the version 3 manual
@@ -332,7 +332,7 @@ E.8. Install the program.
       install/share/doc/phreeqc
          Phreeqc_3_2013_manual.pdf         Manual for Phreeqc version 3
          Phreeqc_2_1999_manual.pdf         Manual for Phreeqc version 2
-         wrir02-4172.pdf                   Documenation of isotope calculations
+         wrir02-4172.pdf                   Documentation of isotope calculations
          phreeqc.txt                       Short explanation for Phreeqc
          RELEASE                           Release notes
          README                            this readme file

phreeqc3-examples/CMakeLists.txt

@@ -1,7 +1,9 @@
 cmake_minimum_required (VERSION 3.9)
 
 SET(phreeqc_EXAMPLES
+co2.dat
 co2.tsv
+co2_VP.dat
 ex1
 ex2
 ex2b
@@ -17,6 +19,7 @@ ex10
 ex11
 ex12
 ex12a
+ex12b
 ex13a
 ex13ac
 ex13b
@@ -111,6 +114,18 @@ configure_file (
   "co2.tsv"
   )
 
+# co2.dat
+configure_file (
+  "co2.dat"
+  "co2.dat"
+  )
+
+# co2_VP.dat
+configure_file (
+  "co2_VP.dat"
+  "co2_VP.dat"
+  )
+  
 #
 # run examples for testing
 #

phreeqc3-examples/co2.dat

@@ -0,0 +1,84 @@
+P	25.oC	50.oC	75.oC	100oC
+10.7	0.3000
+26.3	0.7068
+35.8	0.9356
+50.1	1.2051
+50.1	1.2203
+75.2	1.3932
+100.2	1.4186
+101.4	1.4339
+136.0	1.4695
+150.4	1.4695
+151.6	1.4898
+176.6	1.5254
+200.5	1.5203
+202.9	1.5610
+249.4	1.5763
+299.5	1.6220
+399.8	1.7237
+9.5		0.1831
+25.3 		0.433
+40.5 		0.612
+50.6 		0.771
+50.7 		0.769
+60.6 		0.908
+68.2 		0.932
+70.8 		0.994
+75.3 		0.989
+76.0 		1.005
+80.8 		1.075
+87.2 		0.999
+90.9 		1.133
+100.9		1.162
+101  		1.176
+101.3		1.180
+101.3		1.143
+101.3		1.121
+111.0		1.191
+121.0		1.214
+122.1		1.188
+126.7		1.194
+141.1		1.231
+147.5		1.257
+147.5		1.253
+152.0		1.234
+152.0		1.191
+176.8		1.285
+200  		1.307
+201  		1.334
+202.7		1.300
+301  		1.431
+304.0		1.398
+405.3		1.485
+500  		1.599
+608  		1.639
+709.3		1.710
+8.4			0.0864
+25.1			0.3051
+51.3			0.5695
+75.2			0.7576
+101.4			0.9153
+150.4			1.0983
+199.3			1.1898
+201.7			1.1898
+299.5			1.3119
+399.8			1.4237
+699.3			1.6729
+3.2				0.025
+5.9				0.054
+9.1				0.088
+11.8				0.116
+14.3				0.145
+17.9				0.183
+22.8				0.231
+25.0				0.239
+50.0				0.454
+75.0				0.637
+100.0				0.788
+150.0				1.014
+197.4				1.133
+200.0				1.146
+300.0				1.317
+400.0				1.445
+493.5				1.599
+700.0				1.718

phreeqc3-examples/co2_VP.dat

@@ -0,0 +1,140 @@
+Vm	25ｺC	50ｺC	100ｺC	150ｺC
+1.195	18.537
+0.955	22.572
+0.796	26.371
+0.684	29.865
+0.596	33.307
+0.528	36.494
+0.476	39.407
+0.432	42.170
+0.490	38.585
+0.324	50.489
+0.246	57.871
+0.200	62.155
+0.058	74.739
+0.053	109.870
+0.049	180.783
+0.046	308.620
+0.043	523.452
+0.040	864.844
+0.038	1325.170
+0.188	63.114
+0.186	63.247
+0.184	63.403
+0.180	63.451
+0.175	63.446
+0.163	63.450
+0.119	63.468
+0.077	63.467
+0.077	63.456
+0.062	63.474
+0.062	63.513
+0.062	63.593
+0.062	63.760
+0.062	64.151
+0.061	65.259
+0.061	65.370
+0.060	67.514
+0.190	62.946
+0.186	63.231
+0.184	63.377
+0.178	63.450
+0.114	63.462
+0.068	63.459
+0.062	63.550
+0.062	64.073
+	
+1.195		20.445
+0.955		25.026
+0.796		29.397
+0.684		33.475
+0.596		37.559
+0.528		41.400
+0.476		44.982
+0.324		59.524
+0.246		70.782
+0.200		79.158
+0.168		85.738
+0.146		90.682
+0.132		94.048
+0.119		97.232
+0.109		100.111
+0.109		100.118
+0.099		103.257
+0.091		106.665
+0.084		110.491
+0.078		115.297
+0.073		121.776
+0.068		130.848
+0.064		142.376
+0.064		145.229
+0.058		180.898
+0.053		245.038
+0.049		350.279
+0.046		518.686
+0.043		781.537
+0.040		1178.980
+0.038		1697.790
+	
+1.195			24.2483
+0.955			29.8914
+0.796			35.3693
+0.684			40.5672
+0.596			45.863
+0.528			50.959
+0.476			55.798
+0.490			54.413
+0.324			76.745
+0.246			95.130
+0.200			110.947
+0.168			125.564
+0.146			138.669
+0.132			149.054
+0.119			160.256
+0.109			171.567
+0.099			184.991
+0.091			199.951
+0.084			216.386
+0.078			235.395
+0.073			258.216
+0.068			286.180
+0.064			317.264
+0.064			324.641
+0.058			403.553
+0.053			522.315
+0.049			691.824
+0.043			1289.390
+0.040			1792.290
+0.038			2419.970
+	
+1.195				28.031
+0.955				34.713
+0.796				41.266
+0.684				47.547
+0.596				54.026
+0.528				60.318
+0.476				66.370
+0.490				64.628
+0.324				93.426
+0.246				111.587
+0.200				141.534
+0.168				164.001
+0.146				185.206
+0.132				202.746
+0.119				222.250
+0.109				242.450
+0.109				242.478
+0.099				266.859
+0.091				294.204
+0.084				324.034
+0.078				357.992
+0.073				397.723
+0.068				444.846
+0.064				495.431
+0.064				507.212
+0.058				628.422
+0.053				799.215
+0.049				1030.05
+0.043				1782.41
+0.040				2384.27
+0.038				3117.01

phreeqc3-examples/ex1.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -111,7 +113,7 @@ 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 +122,15 @@ Initial solution 1.	SEAWATER FROM NORDSTROM AND OTHERS (1979)
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
-                          Density (g/cm³)  =   1.02327
-                               Volume (L)  =   1.01279
-                        Viscosity (mPa s)  =   0.95702
+      Specific Conductance (µS/cm,  25°C)  = 52856
+                          Density (g/cm³)  =   1.02328
+                               Volume (L)  =   1.01278
+                        Viscosity (mPa s)  =   0.96030
                         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 CO2 (mol/kg)  =   2.239e-03
+                    Total carbon (mol/kg)  =   2.238e-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 +142,7 @@ 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)           4.6753      0.2766
 	O(-2)/O(0)          12.4061      0.7339
 
 ----------------------------Distribution of species----------------------------
@@ -148,182 +150,183 @@ 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
-   H+              7.983e-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
-C(4)          2.239e-03
-   HCO3-           1.572e-03   1.062e-03    -2.804    -2.974    -0.170     26.61
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
-   CO3-2           3.972e-05   8.263e-06    -4.401    -5.083    -0.682     -0.40
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
-   UO2(CO3)3-4     1.262e-08   1.180e-10    -7.899    -9.928    -2.029     (0)  
-   UO2(CO3)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
-   (CO2)2          3.382e-12   3.949e-12   -11.471   -11.403     0.067     68.87
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
+C(4)          2.238e-03
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.983    -0.170     25.99
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   CO3-2           3.888e-05   8.103e-06    -4.410    -5.091    -0.681     -0.52
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
+   KHCO3           2.969e-06   3.013e-06    -5.527    -5.521     0.006     41.03
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
+   (CO2)2          3.254e-12   3.797e-12   -11.488   -11.421     0.067     68.87
+   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
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   CaHCO3+         4.751e-05   3.287e-05    -4.323    -4.483    -0.160      9.96
-   CaCO3           2.884e-05   3.369e-05    -4.540    -4.473     0.067    -14.60
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -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
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-20   -19.844   -19.777     0.067     (0)  
-Fe(2)         6.471e-19
-   Fe+2            4.889e-19   1.121e-19   -18.311   -18.950    -0.640    -20.71
-   FeCl+           7.393e-20   5.521e-20   -19.131   -19.258    -0.127     (0)  
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
-   FeCO3           1.902e-20   2.222e-20   -19.721   -19.653     0.067     (0)  
-   FeHCO3+         1.593e-20   1.190e-20   -19.798   -19.924    -0.127     (0)  
-   FeOH+           8.696e-21   5.768e-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)3-        7.282e-26   4.830e-26   -25.138   -25.316    -0.178     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
+Fe(2)         6.342e-19
+   Fe+2            4.879e-19   1.120e-19   -18.312   -18.951    -0.639    -20.72
+   FeCl+           7.395e-20   5.520e-20   -19.131   -19.258    -0.127     (0)  
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   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)  
+   FeOH+           8.686e-21   5.764e-21   -20.061   -20.239    -0.178     (0)  
+   Fe(OH)2         6.842e-24   7.984e-24   -23.165   -23.098     0.067     (0)  
+   Fe(OH)3-        7.275e-26   4.828e-26   -25.138   -25.316    -0.178     (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)4-        7.113e-09   4.804e-09    -8.148    -8.318    -0.170     (0)  
-   Fe(OH)2+        2.286e-09   1.544e-09    -8.641    -8.811    -0.170     (0)  
-   FeOH+2          1.480e-13   2.865e-14   -12.830   -13.543    -0.713     (0)  
-   FeCl+2          1.518e-18   2.939e-19   -17.819   -18.532    -0.713     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
-   FeCl2+          7.062e-19   4.684e-19   -18.151   -18.329    -0.178     (0)  
-   Fe+3            3.430e-19   2.727e-20   -18.465   -19.564    -1.100     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
-   FeCl3           1.431e-20   1.671e-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)  
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
-   Fe3(OH)4+5      1.055e-29   7.127e-33   -28.977   -32.147    -3.170     (0)  
+   Fe(OH)3         2.772e-08   3.235e-08    -7.557    -7.490     0.067     (0)  
+   Fe(OH)4-        7.107e-09   4.802e-09    -8.148    -8.319    -0.170     (0)  
+   Fe(OH)2+        2.284e-09   1.543e-09    -8.641    -8.812    -0.170     (0)  
+   FeOH+2          1.477e-13   2.863e-14   -12.831   -13.543    -0.712     (0)  
+   FeCl+2          1.515e-18   2.938e-19   -17.820   -18.532    -0.712     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
+   FeCl2+          7.061e-19   4.686e-19   -18.151   -18.329    -0.178     (0)  
+   Fe+3            3.421e-19   2.725e-20   -18.466   -19.565    -1.099     (0)  
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
+   FeCl3           1.434e-20   1.673e-20   -19.844   -19.777     0.067     (0)  
+   Fe2(OH)2+4      2.378e-24   2.207e-26   -23.624   -25.656    -2.032     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (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
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
+   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
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.782e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.523e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   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
-   MnCl+           1.053e-09   6.982e-10    -8.978    -9.156    -0.178     -2.79
-   MnCO3           2.699e-10   3.153e-10    -9.569    -9.501     0.067     (0)  
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
-   MnCl2           9.313e-11   1.088e-10   -10.031    -9.964     0.067     85.89
-   MnHCO3+         6.852e-11   4.545e-11   -10.164   -10.342    -0.178     (0)  
-   MnCl3-          1.612e-11   1.069e-11   -10.793   -10.971    -0.178     45.79
-   MnOH+           3.029e-12   2.009e-12   -11.519   -11.697    -0.178     (0)  
-   Mn(OH)3-        4.946e-20   3.281e-20   -19.306   -19.484    -0.178     (0)  
-   Mn(NO3)2        1.325e-20   1.548e-20   -19.878   -19.810     0.067     41.04
-Mn(3)         5.274e-26
-   Mn+3            5.274e-26   4.193e-27   -25.278   -26.377    -1.100     (0)  
+   Mn+2            2.125e-09   4.877e-10    -8.673    -9.312    -0.639    -16.37
+   MnCl+           1.069e-09   7.094e-10    -8.971    -9.149    -0.178     -2.79
+   MnCO3           2.690e-10   3.139e-10    -9.570    -9.503     0.067     (0)  
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
+   MnCl2           9.474e-11   1.106e-10   -10.023    -9.956     0.067     85.89
+   MnHCO3+         6.820e-11   4.526e-11   -10.166   -10.344    -0.178     (0)  
+   MnCl3-          1.638e-11   1.087e-11   -10.786   -10.964    -0.178     45.78
+   MnOH+           3.075e-12   2.040e-12   -11.512   -11.690    -0.178     (0)  
+   Mn(OH)3-        5.021e-20   3.332e-20   -19.299   -19.477    -0.178     (0)  
+   Mn(NO3)2        1.349e-20   1.574e-20   -19.870   -19.803     0.067     41.04
+Mn(3)         5.345e-26
+   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
-   NH3             7.272e-08   8.494e-08    -7.138    -7.071     0.067     24.42
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
+   NH4+            1.601e-06   9.008e-07    -5.796    -6.045    -0.250     18.48
+   NH3             7.301e-08   8.519e-08    -7.137    -7.070     0.067     24.42
+   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
 N(5)          4.847e-06
-   NO3-            4.847e-06   2.845e-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
+   NO3-            4.847e-06   2.847e-06    -5.314    -5.546    -0.231     30.29
+   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
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   NaHCO3          1.700e-04   2.429e-04    -3.770    -3.615     0.155     28.00
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
-O(0)          4.377e-04
-   O2              2.189e-04   2.556e-04    -3.660    -3.592     0.067     30.40
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+O(0)          4.381e-04
+   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-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
-   NH4SO4-         5.343e-08   2.752e-08    -7.272    -7.560    -0.288     40.39
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
-   MnSO4           1.739e-10   2.031e-10    -9.760    -9.692     0.067     22.54
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
-   FeSO4+          1.072e-18   7.111e-19   -17.970   -18.148    -0.178     (0)  
-   Fe(SO4)2-       4.955e-20   3.700e-20   -19.305   -19.432    -0.127     (0)  
-   FeSO4           4.059e-20   4.740e-20   -19.392   -19.324     0.067     18.97
-   FeHSO4+2        3.689e-26   1.147e-26   -25.433   -25.940    -0.507     (0)  
-   FeHSO4+         2.514e-27   1.877e-27   -26.600   -26.726    -0.127     (0)  
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   NH4SO4-         4.978e-08   2.520e-08    -7.303    -7.599    -0.296     26.92
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
+   MnSO4           1.279e-10   1.493e-10    -9.893    -9.826     0.067     22.54
+   CaHSO4+         4.048e-11   3.021e-11   -10.393   -10.520    -0.127     (0)  
+   FeSO4+          7.749e-19   5.142e-19   -18.111   -18.289    -0.178     (0)  
+   FeSO4           2.937e-20   3.428e-20   -19.532   -19.465     0.067     18.97
+   Fe(SO4)2-       2.594e-20   1.936e-20   -19.586   -19.713    -0.127     (0)  
+   FeHSO4+2        2.673e-26   8.297e-27   -25.573   -26.081    -0.508     (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
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
-U(4)          9.204e-22
-   U(OH)5-         9.202e-22   6.872e-22   -21.036   -21.163    -0.127     (0)  
-   U(OH)4          1.470e-25   1.716e-25   -24.833   -24.765     0.067     (0)  
-   U+4             0.000e+00   0.000e+00   -47.044   -49.073    -2.029     (0)  
-U(5)          1.445e-18
-   UO2+            1.445e-18   1.079e-18   -17.840   -17.967    -0.127     (0)  
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
+   H2SiO4-2        1.092e-10   2.276e-11    -9.962   -10.643    -0.681     (0)  
+U(4)          9.680e-22
+   U(OH)5-         9.679e-22   7.224e-22   -21.014   -21.141    -0.127     (0)  
+   U(OH)4          1.546e-25   1.804e-25   -24.811   -24.744     0.067     (0)  
+   U+4             0.000e+00   0.000e+00   -47.019   -49.052    -2.032     (0)  
+U(5)          1.519e-18
+   UO2+            1.519e-18   1.134e-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)2-2     1.746e-09   5.430e-10    -8.758    -9.265    -0.507     (0)  
-   UO2CO3          6.874e-12   8.028e-12   -11.163   -11.095     0.067     (0)  
-   UO2OH+          3.018e-14   2.254e-14   -13.520   -13.647    -0.127     (0)  
-   UO2+2           2.696e-16   8.384e-17   -15.569   -16.077    -0.507     (0)  
-   (UO2)2(OH)2+2   1.416e-21   4.405e-22   -20.849   -21.356    -0.507     (0)  
-   (UO2)3(OH)5+    2.059e-23   1.538e-23   -22.686   -22.813    -0.127     (0)  
+   UO2(CO3)3-4     1.259e-08   1.169e-10    -7.900    -9.932    -2.032     (0)  
+   UO2(CO3)2-2     1.767e-09   5.484e-10    -8.753    -9.261    -0.508     (0)  
+   UO2CO3          7.086e-12   8.269e-12   -11.150   -11.083     0.067     (0)  
+   UO2OH+          3.172e-14   2.368e-14   -13.499   -13.626    -0.127     (0)  
+   UO2+2           2.837e-16   8.807e-17   -15.547   -16.055    -0.508     (0)  
+   (UO2)2(OH)2+2   1.566e-21   4.860e-22   -20.805   -21.313    -0.508     (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
-  Aragonite         0.64     -7.70   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
+  Aragonite         0.64     -7.69   -8.34  CaCO3
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
+  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
-  CO2(g)           -3.37     -4.83   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.84   -1.47  CO2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
+  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
-  Hausmannite       1.55     62.58   61.03  Mn3O4
+  Halite           -2.49     -0.92    1.57  NaCl
+  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
-  Jarosite-K       -7.65    -16.86   -9.21  KFe3(SO4)2(OH)6
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
-  Manganite         2.39     27.73   25.34  MnOOH
-  Melanterite     -19.42    -21.63   -2.21  FeSO4:7H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
+  Jarosite-K       -7.93    -17.14   -9.21  KFe3(SO4)2(OH)6
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
+  Manganite         2.40     27.74   25.34  MnOOH
+  Melanterite     -19.57    -21.77   -2.21  FeSO4:7H2O
+  Mirabilite       -2.55     -3.79   -1.24  Na2SO4:10H2O
   NH3(g)           -8.87     -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(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
-  Siderite        -13.14    -24.03  -10.89  FeCO3
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
-  Uraninite       -12.72    -16.21   -3.49  UO2
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
+  Siderite        -13.15    -24.04  -10.89  FeCO3
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  Sylvite          -3.54     -2.64    0.90  KCl
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
+  Thenardite       -3.41     -3.71   -0.30  Na2SO4
+  Uraninite       -12.70    -16.19   -3.49  UO2
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.

phreeqc3-examples/ex11.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -59,16 +61,16 @@ 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 +127,9 @@ 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)  =  -1.027e-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
@@ -149,7 +151,6 @@ N(5)          1.200e-03
    NO3-            1.200e-03   1.154e-03    -2.921    -2.938    -0.017     29.49
 Na            1.000e-03
    Na+             1.000e-03   9.621e-04    -3.000    -3.017    -0.017     -1.47
-   NaOH            9.666e-21   9.668e-21   -20.015   -20.015     0.000     (0)  
 O(0)          5.351e-04
    O2              2.676e-04   2.676e-04    -3.573    -3.572     0.000     30.40
 

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	
-                   9	  1.000000000001e-03	  1.500942119490e-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	
+                   8	  1.000000000001e-03	  3.099695935214e-22	  2.000000000001e-04	  0.000000000000e+00	  2.125000000000e-01	
+                   9	  1.000000000001e-03	  1.500942119489e-17	  2.000000000001e-04	  0.000000000000e+00	  2.375000000000e-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	
-                  13	  1.000000000001e-03	  1.502206823479e-10	  2.000000000001e-04	  0.000000000000e+00	  3.375000000000e-01	
+                  12	  1.000000000001e-03	  1.148716249618e-11	  2.000000000001e-04	  0.000000000000e+00	  3.125000000000e-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	
-                  16	  1.000000000001e-03	  3.048043444698e-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	
+                  15	  1.000000000001e-03	  6.992469594648e-09	  2.000000000001e-04	  0.000000000000e+00	  3.875000000000e-01	
+                  16	  1.000000000001e-03	  3.048043444697e-08	  2.000000000001e-04	  0.000000000000e+00	  4.125000000000e-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	
-                  22	  9.999999999205e-04	  7.191769368189e-06	  2.000000000800e-04	  0.000000000000e+00	  5.625000000000e-01	
+                  21	  9.999999999827e-04	  3.804229077195e-06	  2.000000000179e-04	  0.000000000000e+00	  5.375000000000e-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	
-                  26	  9.999999881437e-04	  4.832522920787e-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	
-                  28	  9.999999111053e-04	  9.444901160400e-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	
+                  25	  9.999999961127e-04	  3.250742767801e-05	  2.000000038882e-04	  0.000000000000e+00	  6.375000000000e-01	
+                  26	  9.999999881436e-04	  4.832522920786e-05	  2.000000118574e-04	  0.000000000000e+00	  6.625000000000e-01	
+                  27	  9.999999664326e-04	  6.884373212029e-05	  2.000000335677e-04	  0.000000000000e+00	  6.875000000000e-01	
+                  28	  9.999999111053e-04	  9.444901160399e-05	  2.000000888947e-04	  0.000000000000e+00	  7.125000000000e-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	
-                  32	  9.999974639178e-04	  2.478976466375e-04	  2.000025360781e-04	  0.000000000000e+00	  8.125000000000e-01	
-                  33	  9.999947567697e-04	  2.971862880220e-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	
-                  35	  9.999798465392e-04	  4.040335770973e-04	  2.000201534538e-04	  0.000000000000e+00	  8.875000000000e-01	
-                  36	  9.999622949298e-04	  4.598690859752e-04	  2.000377050624e-04	  0.000000000000e+00	  9.125000000000e-01	
-                  37	  9.999313715132e-04	  5.161592448425e-04	  2.000686284782e-04	  0.000000000000e+00	  9.375000000000e-01	
-                  38	  9.998781779397e-04	  5.720931802493e-04	  2.001218220510e-04	  0.000000000000e+00	  9.625000000000e-01	
-                  39	  9.997886375331e-04	  6.269382550212e-04	  2.002113624570e-04	  0.000000000000e+00	  9.875000000000e-01	
-                  40	  9.996408433314e-04	  6.800592808324e-04	  2.003591566593e-04	  0.000000000000e+00	  1.012500000000e+00	
-                  41	  9.994011963775e-04	  7.309295762326e-04	  2.005988036125e-04	  0.000000000000e+00	  1.037500000000e+00	
-                  42	  9.990188398152e-04	  7.791348087969e-04	  2.009811601743e-04	  0.000000000000e+00	  1.062500000000e+00	
-                  43	  9.984177243188e-04	  8.243708674759e-04	  2.015822756709e-04	  0.000000000000e+00	  1.087500000000e+00	
-                  44	  9.974854440236e-04	  8.664371340742e-04	  2.025145559657e-04	  0.000000000000e+00	  1.112500000000e+00	
-                  45	  9.960577965330e-04	  9.052265038234e-04	  2.039422034561e-04	  0.000000000000e+00	  1.137500000000e+00	
-                  46	  9.938979448382e-04	  9.407133877484e-04	  2.061020551496e-04	  0.000000000000e+00	  1.162500000000e+00	
-                  47	  9.906693148736e-04	  9.729407531500e-04	  2.093306851138e-04	  0.000000000000e+00	  1.187500000000e+00	
-                  48	  9.859023902773e-04	  1.002007055046e-03	  2.140976097099e-04	  0.000000000000e+00	  1.212500000000e+00	
-                  49	  9.789581361260e-04	  1.028053705197e-03	  2.210418638610e-04	  0.000000000000e+00	  1.237500000000e+00	
-                  50	  9.689960048286e-04	  1.051253532901e-03	  2.310039951582e-04	  0.000000000000e+00	  1.262500000000e+00	
-                  51	  9.549633447245e-04	  1.071800523379e-03	  2.450366552621e-04	  0.000000000000e+00	  1.287500000000e+00	
-                  52	  9.356347670799e-04	  1.089900980030e-03	  2.643652329064e-04	  0.000000000000e+00	  1.312500000000e+00	
-                  53	  9.097384638238e-04	  1.105766147280e-03	  2.902615361621e-04	  0.000000000000e+00	  1.337500000000e+00	
-                  54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099884e-04	  0.000000000000e+00	  1.362500000000e+00	
-                  55	  8.344533301405e-04	  1.131625845338e-03	  3.655466698448e-04	  0.000000000000e+00	  1.387500000000e+00	
-                  56	  7.847919650473e-04	  1.142020362046e-03	  4.152080349377e-04	  0.000000000000e+00	  1.412500000000e+00	
-                  57	  7.284538372956e-04	  1.150973656035e-03	  4.715461626890e-04	  3.531139650447e-28	  1.437500000000e+00	
-                  58	  6.674661295227e-04	  1.158656441394e-03	  5.325338704615e-04	  4.216133178628e-26	  1.462500000000e+00	
-                  59	  6.042301758574e-04	  1.165225432017e-03	  5.957698241264e-04	  2.112623929983e-24	  1.487500000000e+00	
-                  60	  5.410707042898e-04	  1.170823053924e-03	  6.589292956936e-04	  9.154192241727e-23	  1.512500000000e+00	
-                  61	  4.799177066702e-04	  1.175577598780e-03	  7.200822933128e-04	  3.514353871319e-21	  1.537500000000e+00	
-                  62	  4.221746364517e-04	  1.179603706072e-03	  7.778253635310e-04	  1.207213754715e-19	  1.562500000000e+00	
-                  63	  3.687296865687e-04	  1.183003078326e-03	  8.312703134136e-04	  3.694071268522e-18	  1.587500000000e+00	
-                  64	  3.200378094464e-04	  1.185865350144e-03	  8.799621905353e-04	  1.035721724574e-16	  1.612500000000e+00	
-                  65	  2.762284431581e-04	  1.188269047043e-03	  9.237715568181e-04	  2.657316487854e-15	  1.637500000000e+00	
-                  66	  2.371960440987e-04	  1.190282583742e-03	  9.628039557569e-04	  6.272120679345e-14	  1.662500000000e+00	
-                  67	  2.026802660674e-04	  1.191965263410e-03	  9.973197311050e-04	  1.404108206719e-12	  1.687500000000e+00	
-                  68	  1.723175379750e-04	  1.193368249525e-03	  1.027682402586e-03	  2.970943178905e-11	  1.712500000000e+00	
-                  69	  1.456986526363e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832992e-10	  1.737500000000e+00	
-                  70	  1.223834694922e-04	  1.195504582884e-03	  1.077593516928e-03	  1.150677988409e-08	  1.762500000000e+00	
-                  71	  1.019262303181e-04	  1.196307568531e-03	  1.097657241060e-03	  2.082643005687e-07	  1.787500000000e+00	
-                  72	  8.381480436901e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617620e-06	  1.812500000000e+00	
-                  73	  6.668225222763e-05	  1.197519877322e-03	  1.024937206780e-03	  5.419027048699e-05	  1.837500000000e+00	
-                  74	  5.053198367588e-05	  1.197971659937e-03	  7.350507107017e-04	  2.072086528056e-04	  1.862500000000e+00	
-                  75	  3.879701357384e-05	  1.198343349753e-03	  5.356918142740e-04	  3.127555860725e-04	  1.887500000000e+00	
-                  76	  3.007678322714e-05	  1.198648658204e-03	  4.021188008075e-04	  3.839022079803e-04	  1.912500000000e+00	
-                  77	  2.344463549477e-05	  1.198899057198e-03	  3.068522371398e-04	  4.348515636811e-04	  1.937500000000e+00	
-                  78	  1.834047972303e-05	  1.199104120994e-03	  2.366187847935e-04	  4.725203677407e-04	  1.962500000000e+00	
-                  79	  1.438416333579e-05	  1.199271821253e-03	  1.838015689079e-04	  5.009071338775e-04	  1.987500000000e+00	
-                  80	  1.130287552752e-05	  1.199408780438e-03	  1.435541337147e-04	  5.225714953785e-04	  2.012500000000e+00	
-                  81	  8.894854154079e-06	  1.199520488471e-03	  1.125953626074e-04	  5.392548916190e-04	  2.037500000000e+00	
-                  82	  7.008145850795e-06	  1.199611487223e-03	  8.861328635320e-05	  5.521892838979e-04	  2.062500000000e+00	
-                  83	  5.526939767874e-06	  1.199685527006e-03	  6.993373977280e-05	  5.622696602297e-04	  2.087500000000e+00	
-                  84	  4.362237388662e-06	  1.199745698858e-03	  5.532050326723e-05	  5.701586296722e-04	  2.112500000000e+00	
-                  85	  3.445231625609e-06	  1.199794545991e-03	  4.384740222240e-05	  5.763536830762e-04	  2.137500000000e+00	
-                  86	  2.722483623507e-06	  1.199834157394e-03	  3.481279241271e-05	  5.812323619830e-04	  2.162500000000e+00	
-                  87	  2.152343734149e-06	  1.199866246233e-03	  2.768046312183e-05	  5.850835965728e-04	  2.187500000000e+00	
-                  88	  1.702259901998e-06	  1.199892215323e-03	  2.203774543631e-05	  5.881299973321e-04	  2.212500000000e+00	
-                  89	  1.346733078605e-06	  1.199913211686e-03	  1.756522033718e-05	  5.905440232932e-04	  2.237500000000e+00	
-                  90	  1.065752199291e-06	  1.199930171882e-03	  1.401446577322e-05	  5.924598910147e-04	  2.262500000000e+00	
-                  91	  8.435890597760e-07	  1.199943859609e-03	  1.119149963190e-05	  5.939824556553e-04	  2.287500000000e+00	
-                  92	  6.678659094751e-07	  1.199954896813e-03	  8.944331673348e-06	  5.951939012097e-04	  2.312500000000e+00	
-                  93	  5.288312745980e-07	  1.199963789378e-03	  7.153523668271e-06	  5.961588225295e-04	  2.337500000000e+00	
-                  94	  4.187957414419e-07	  1.199970948302e-03	  5.724978921438e-06	  5.969281126694e-04	  2.362500000000e+00	
-                  95	  3.316912256402e-07	  1.199976707113e-03	  4.584400974699e-06	  5.975419539006e-04	  2.387500000000e+00	
-                  96	  2.627259549752e-07	  1.199981336185e-03	  3.673012861550e-06	  5.980321305924e-04	  2.412500000000e+00	
-                  97	  2.081138874130e-07	  1.199985054463e-03	  2.944235324396e-06	  5.984238253947e-04	  2.437500000000e+00	
-                  98	  1.648621779962e-07	  1.199988039067e-03	  2.361099157045e-06	  5.987370193330e-04	  2.462500000000e+00	
-                  99	  1.306040218714e-07	  1.199990433149e-03	  1.894222604006e-06	  5.989875866876e-04	  2.487500000000e+00	
-                 100	  1.034670378744e-07	  1.199992352295e-03	  1.520225735969e-06	  5.991881536136e-04	  2.512500000000e+00	
+                  31	  9.999988216501e-04	  2.024196971846e-04	  2.000011783465e-04	  0.000000000000e+00	  7.875000000000e-01	
+                  32	  9.999974639177e-04	  2.478976466374e-04	  2.000025360780e-04	  0.000000000000e+00	  8.125000000000e-01	
+                  33	  9.999947567695e-04	  2.971862880219e-04	  2.000052432252e-04	  0.000000000000e+00	  8.375000000000e-01	
+                  34	  9.999895484279e-04	  3.495140484286e-04	  2.000104515658e-04	  0.000000000000e+00	  8.625000000000e-01	
+                  35	  9.999798465390e-04	  4.040335770972e-04	  2.000201534538e-04	  0.000000000000e+00	  8.875000000000e-01	
+                  36	  9.999622949296e-04	  4.598690859751e-04	  2.000377050623e-04	  0.000000000000e+00	  9.125000000000e-01	
+                  37	  9.999313715129e-04	  5.161592448424e-04	  2.000686284782e-04	  0.000000000000e+00	  9.375000000000e-01	
+                  38	  9.998781779394e-04	  5.720931802492e-04	  2.001218220509e-04	  0.000000000000e+00	  9.625000000000e-01	
+                  39	  9.997886375328e-04	  6.269382550211e-04	  2.002113624569e-04	  0.000000000000e+00	  9.875000000000e-01	
+                  40	  9.996408433311e-04	  6.800592808323e-04	  2.003591566592e-04	  0.000000000000e+00	  1.012500000000e+00	
+                  41	  9.994011963772e-04	  7.309295762325e-04	  2.005988036124e-04	  0.000000000000e+00	  1.037500000000e+00	
+                  42	  9.990188398148e-04	  7.791348087968e-04	  2.009811601742e-04	  0.000000000000e+00	  1.062500000000e+00	
+                  43	  9.984177243185e-04	  8.243708674758e-04	  2.015822756708e-04	  0.000000000000e+00	  1.087500000000e+00	
+                  44	  9.974854440232e-04	  8.664371340741e-04	  2.025145559656e-04	  0.000000000000e+00	  1.112500000000e+00	
+                  45	  9.960577965326e-04	  9.052265038233e-04	  2.039422034560e-04	  0.000000000000e+00	  1.137500000000e+00	
+                  46	  9.938979448378e-04	  9.407133877483e-04	  2.061020551494e-04	  0.000000000000e+00	  1.162500000000e+00	
+                  47	  9.906693148732e-04	  9.729407531498e-04	  2.093306851137e-04	  0.000000000000e+00	  1.187500000000e+00	
+                  48	  9.859023902769e-04	  1.002007055046e-03	  2.140976097098e-04	  0.000000000000e+00	  1.212500000000e+00	
+                  49	  9.789581361256e-04	  1.028053705197e-03	  2.210418638608e-04	  0.000000000000e+00	  1.237500000000e+00	
+                  50	  9.689960048283e-04	  1.051253532901e-03	  2.310039951580e-04	  0.000000000000e+00	  1.262500000000e+00	
+                  51	  9.549633447242e-04	  1.071800523379e-03	  2.450366552618e-04	  0.000000000000e+00	  1.287500000000e+00	
+                  52	  9.356347670797e-04	  1.089900980030e-03	  2.643652329060e-04	  0.000000000000e+00	  1.312500000000e+00	
+                  53	  9.097384638237e-04	  1.105766147280e-03	  2.902615361617e-04	  0.000000000000e+00	  1.337500000000e+00	
+                  54	  8.761960899973e-04	  1.119606249493e-03	  3.238039099878e-04	  0.000000000000e+00	  1.362500000000e+00	
+                  55	  8.344533301406e-04	  1.131625845338e-03	  3.655466698441e-04	  0.000000000000e+00	  1.387500000000e+00	
+                  56	  7.847919650475e-04	  1.142020362045e-03	  4.152080349369e-04	  0.000000000000e+00	  1.412500000000e+00	
+                  57	  7.284538372959e-04	  1.150973656035e-03	  4.715461626881e-04	  3.531139650213e-28	  1.437500000000e+00	
+                  58	  6.674661295231e-04	  1.158656441394e-03	  5.325338704605e-04	  4.216133178352e-26	  1.462500000000e+00	
+                  59	  6.042301758578e-04	  1.165225432017e-03	  5.957698241254e-04	  2.112623929847e-24	  1.487500000000e+00	
+                  60	  5.410707042902e-04	  1.170823053923e-03	  6.589292956926e-04	  9.154192241148e-23	  1.512500000000e+00	
+                  61	  4.799177066706e-04	  1.175577598779e-03	  7.200822933118e-04	  3.514353871102e-21	  1.537500000000e+00	
+                  62	  4.221746364521e-04	  1.179603706071e-03	  7.778253635299e-04	  1.207213754642e-19	  1.562500000000e+00	
+                  63	  3.687296865690e-04	  1.183003078326e-03	  8.312703134126e-04	  3.694071268301e-18	  1.587500000000e+00	
+                  64	  3.200378094467e-04	  1.185865350144e-03	  8.799621905343e-04	  1.035721724513e-16	  1.612500000000e+00	
+                  65	  2.762284431584e-04	  1.188269047043e-03	  9.237715568171e-04	  2.657316487700e-15	  1.637500000000e+00	
+                  66	  2.371960440990e-04	  1.190282583741e-03	  9.628039557559e-04	  6.272120678985e-14	  1.662500000000e+00	
+                  67	  2.026802660677e-04	  1.191965263410e-03	  9.973197311041e-04	  1.404108206640e-12	  1.687500000000e+00	
+                  68	  1.723175379753e-04	  1.193368249524e-03	  1.027682402586e-03	  2.970943178734e-11	  1.712500000000e+00	
+                  69	  1.456986526365e-04	  1.194535490349e-03	  1.054300174205e-03	  5.865691832666e-10	  1.737500000000e+00	
+                  70	  1.223834694923e-04	  1.195504582884e-03	  1.077593516927e-03	  1.150677988345e-08	  1.762500000000e+00	
+                  71	  1.019262303182e-04	  1.196307568531e-03	  1.097657241059e-03	  2.082643005567e-07	  1.787500000000e+00	
+                  72	  8.381480436917e-05	  1.196971656899e-03	  1.109525476375e-03	  3.329859617448e-06	  1.812500000000e+00	
+                  73	  6.668225222783e-05	  1.197519877322e-03	  1.024937206784e-03	  5.419027048446e-05	  1.837500000000e+00	
+                  74	  5.053198367604e-05	  1.197971659937e-03	  7.350507107061e-04	  2.072086528030e-04	  1.862500000000e+00	
+                  75	  3.879701357395e-05	  1.198343349753e-03	  5.356918142767e-04	  3.127555860708e-04	  1.887500000000e+00	
+                  76	  3.007678322722e-05	  1.198648658204e-03	  4.021188008094e-04	  3.839022079790e-04	  1.912500000000e+00	
+                  77	  2.344463549483e-05	  1.198899057198e-03	  3.068522371411e-04	  4.348515636801e-04	  1.937500000000e+00	
+                  78	  1.834047972307e-05	  1.199104120993e-03	  2.366187847945e-04	  4.725203677398e-04	  1.962500000000e+00	
+                  79	  1.438416333582e-05	  1.199271821253e-03	  1.838015689086e-04	  5.009071338768e-04	  1.987500000000e+00	
+                  80	  1.130287552755e-05	  1.199408780437e-03	  1.435541337153e-04	  5.225714953778e-04	  2.012500000000e+00	
+                  81	  8.894854154099e-06	  1.199520488471e-03	  1.125953626079e-04	  5.392548916185e-04	  2.037500000000e+00	
+                  82	  7.008145850810e-06	  1.199611487223e-03	  8.861328635354e-05	  5.521892838974e-04	  2.062500000000e+00	
+                  83	  5.526939767886e-06	  1.199685527005e-03	  6.993373977306e-05	  5.622696602292e-04	  2.087500000000e+00	
+                  84	  4.362237388672e-06	  1.199745698858e-03	  5.532050326743e-05	  5.701586296717e-04	  2.112500000000e+00	
+                  85	  3.445231625616e-06	  1.199794545990e-03	  4.384740222256e-05	  5.763536830758e-04	  2.137500000000e+00	
+                  86	  2.722483623513e-06	  1.199834157394e-03	  3.481279241283e-05	  5.812323619826e-04	  2.162500000000e+00	
+                  87	  2.152343734153e-06	  1.199866246232e-03	  2.768046312193e-05	  5.850835965725e-04	  2.187500000000e+00	
+                  88	  1.702259902002e-06	  1.199892215323e-03	  2.203774543638e-05	  5.881299973317e-04	  2.212500000000e+00	
+                  89	  1.346733078607e-06	  1.199913211686e-03	  1.756522033724e-05	  5.905440232928e-04	  2.237500000000e+00	
+                  90	  1.065752199293e-06	  1.199930171882e-03	  1.401446577327e-05	  5.924598910143e-04	  2.262500000000e+00	
+                  91	  8.435890597776e-07	  1.199943859609e-03	  1.119149963194e-05	  5.939824556550e-04	  2.287500000000e+00	
+                  92	  6.678659094763e-07	  1.199954896813e-03	  8.944331673377e-06	  5.951939012093e-04	  2.312500000000e+00	
+                  93	  5.288312745990e-07	  1.199963789378e-03	  7.153523668294e-06	  5.961588225292e-04	  2.337500000000e+00	
+                  94	  4.187957414427e-07	  1.199970948301e-03	  5.724978921457e-06	  5.969281126691e-04	  2.362500000000e+00	
+                  95	  3.316912256408e-07	  1.199976707113e-03	  4.584400974714e-06	  5.975419539002e-04	  2.387500000000e+00	
+                  96	  2.627259549757e-07	  1.199981336185e-03	  3.673012861562e-06	  5.980321305921e-04	  2.412500000000e+00	
+                  97	  2.081138874134e-07	  1.199985054462e-03	  2.944235324406e-06	  5.984238253944e-04	  2.437500000000e+00	
+                  98	  1.648621779965e-07	  1.199988039067e-03	  2.361099157053e-06	  5.987370193327e-04	  2.462500000000e+00	
+                  99	  1.306040218716e-07	  1.199990433149e-03	  1.894222604012e-06	  5.989875866872e-04	  2.487500000000e+00	
+                 100	  1.034670378746e-07	  1.199992352295e-03	  1.520225735974e-06	  5.991881536132e-04	  2.512500000000e+00	

phreeqc3-examples/ex12.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

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	
-            0.166666	  2.173421535788e+01	  2.173403615953e+01	  2.265963837555e+00	  2.269804797033e+01	
-            0.499999	  1.732877881413e+01	  1.732819001088e+01	  6.671809981450e+00	  2.011807085413e+01	
-            0.833333	  1.328084086748e+01	  1.327978568454e+01	  1.072021430459e+01	  1.760856603205e+01	
-             1.16667	  9.764795286473e+00	  9.763307030588e+00	  1.423669295684e+01	  1.521227157407e+01	
-                 1.5	  6.876991640216e+00	  6.875215357914e+00	  1.712478462909e+01	  1.296595961052e+01	
-             1.83333	  4.633455928133e+00	  4.631602980060e+00	  1.936839700748e+01	  1.089879733963e+01	
-             2.16666	  2.983966658034e+00	  2.982242889576e+00	  2.101775709911e+01	  9.031344427785e+00	
-                 2.5	  1.835677067050e+00	  1.834226374349e+00	  2.216577361581e+01	  7.375229710913e+00	
-             2.83333	  1.078314727713e+00	  1.077198297073e+00	  2.292280169465e+01	  5.933476222847e+00	
-             3.16666	  6.047305557783e-01	  6.039382767912e-01	  2.339606171644e+01	  4.701379781822e+00	
-                 3.5	  3.237709470080e-01	  3.232490525631e-01	  2.367675094204e+01	  3.667800399955e+00	
-             3.83333	  1.655104664086e-01	  1.651896628001e-01	  2.383481033299e+01	  2.816701882845e+00	
-             4.16666	  8.080257204240e-02	  8.061777229747e-02	  2.391938222449e+01	  2.128773573946e+00	
-                 4.5	  3.768568646672e-02	  3.758557520673e-02	  2.396241442239e+01	  1.582986272154e+00	
-             4.83333	  1.679767756894e-02	  1.674652868457e-02	  2.398325346955e+01	  1.157966472263e+00	
-             5.16666	  7.158752063679e-03	  7.134045500772e-03	  2.399286595323e+01	  8.331126368302e-01	
-             5.49999	  2.918449214332e-03	  2.907143229950e-03	  2.399709285587e+01	  5.894176946330e-01	
-             5.83333	  1.138722696040e-03	  1.133812460283e-03	  2.399886618691e+01	  4.099979928623e-01	
-             6.16666	  4.254688736287e-04	  4.234417524586e-04	  2.399957655782e+01	  2.803568840130e-01	
-             6.49999	  1.523139982618e-04	  1.515173752174e-04	  2.399984848234e+01	  1.884293356575e-01	
-             6.83333	  5.227267557720e-05	  5.197429168621e-05	  2.399994802552e+01	  1.244625136586e-01	
-             7.16666	  1.720732480116e-05	  1.710067686707e-05	  2.399998289920e+01	  8.078763518550e-02	
-             7.49999	  5.436192373459e-06	  5.399780020750e-06	  2.399999460014e+01	  5.153271367857e-02	
-             7.83333	  1.649130959657e-06	  1.637243353855e-06	  2.399999836271e+01	  3.231654723820e-02	
-             8.16666	  4.806491381349e-07	  4.769347036536e-07	  2.399999952304e+01	  1.995365519989e-02	
-             8.49999	  1.346725366297e-07	  1.335606226395e-07	  2.399999986642e+01	  1.218958904341e-02	
-             8.83332	  3.634765898121e-08	  3.602792250425e-08	  2.399999996396e+01	  7.477287156792e-03	
-             9.16666	  9.688623034758e-09	  9.597781456181e-09	  2.399999999040e+01	  4.798487471579e-03	
-             9.49999	  3.521368975345e-09	  3.486221174492e-09	  2.399999999651e+01	  3.529761278079e-03	
-             9.83332	  5.266906600210e-09	  5.215747970469e-09	  2.399999999478e+01	  3.350250042338e-03	
-             10.1667	  1.826871464229e-08	  1.810246493771e-08	  2.399999998189e+01	  4.187235209478e-03	
-                10.5	  6.734356349056e-08	  6.676736728834e-08	  2.399999993323e+01	  6.195716015130e-03	
-             10.8333	  2.402639314420e-07	  2.383343475330e-07	  2.399999976165e+01	  9.768664014259e-03	
-             11.1667	  8.242843018529e-07	  8.180891310089e-07	  2.399999918189e+01	  1.557505013667e-02	
-                11.5	  2.716922549622e-06	  2.697877300180e-06	  2.399999730209e+01	  2.462264894765e-02	
-             11.8333	  8.598959192629e-06	  8.542946913497e-06	  2.399999145700e+01	  3.834165440595e-02	
-             12.1667	  2.611819663843e-05	  2.596074280449e-05	  2.399997403917e+01	  5.868305693760e-02	
-                12.5	  7.608967015818e-05	  7.566701745603e-05	  2.399992433285e+01	  8.822247450201e-02	
-             12.8333	  2.124941138159e-04	  2.114118449121e-04	  2.399978858796e+01	  1.302558794738e-01	
-             13.1667	  5.685367828663e-04	  5.658959587677e-04	  2.399943410375e+01	  1.888688939345e-01	
-                13.5	  1.456506511045e-03	  1.450373187820e-03	  2.399854962640e+01	  2.689568433456e-01	
-             13.8333	  3.570772369452e-03	  3.557230846963e-03	  2.399644276858e+01	  3.761696764504e-01	
-             14.1667	  8.372702446682e-03	  8.344318209107e-03	  2.399165568100e+01	  5.167554989993e-01	
-                14.5	  1.876668623423e-02	  1.871028306260e-02	  2.398128971588e+01	  6.972801618698e-01	
-             14.8333	  4.018855158439e-02	  4.008246069530e-02	  2.395991753791e+01	  9.242091443387e-01	
-             15.1667	  8.218587185627e-02	  8.199729506176e-02	  2.391800270314e+01	  1.203352315083e+00	
-                15.5	  1.604262488969e-01	  1.601100284715e-01	  2.383988996926e+01	  1.539191520809e+00	
-             15.8333	  2.987859018573e-01	  2.982865097096e-01	  2.370171348749e+01	  1.934133647612e+00	
-             16.1667	  5.307585250720e-01	  5.300169112942e-01	  2.346998308535e+01	  2.387754908519e+00	
-                16.5	  8.989956902916e-01	  8.979611508073e-01	  2.310203884528e+01	  2.896121734266e+00	
-             16.8333	  1.451582042996e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
-             17.1666	  2.233972730862e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
-                17.5	  3.276610346604e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
-             17.8333	  4.580032365347e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
-             18.1666	  6.101263069883e+00	  6.098911107801e+00	  1.790108888776e+01	  5.837544906627e+00	
-                18.5	  7.746550873541e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572386e+00	
-             18.8333	  9.375124349924e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
-             19.1666	  1.081616435699e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
-                19.5	  1.189711477283e+01	  1.189411416971e+01	  1.210588582944e+01	  7.457984760712e+00	
-             19.8333	  1.247718192302e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	
+            0.166666	  2.173421535646e+01	  2.173403615953e+01	  2.265963837554e+00	  2.269804797032e+01	
+            0.499999	  1.732877881136e+01	  1.732819001087e+01	  6.671809981447e+00	  2.011807085412e+01	
+            0.833333	  1.328084086481e+01	  1.327978568454e+01	  1.072021430458e+01	  1.760856603204e+01	
+             1.16667	  9.764795284605e+00	  9.763307030585e+00	  1.423669295683e+01	  1.521227157407e+01	
+                 1.5	  6.876991639258e+00	  6.875215357913e+00	  1.712478462908e+01	  1.296595961051e+01	
+             1.83333	  4.633455927868e+00	  4.631602980060e+00	  1.936839700747e+01	  1.089879733963e+01	
+             2.16666	  2.983966658160e+00	  2.982242889576e+00	  2.101775709910e+01	  9.031344427781e+00	
+                 2.5	  1.835677067321e+00	  1.834226374349e+00	  2.216577361580e+01	  7.375229710910e+00	
+             2.83333	  1.078314727984e+00	  1.077198297073e+00	  2.292280169464e+01	  5.933476222844e+00	
+             3.16666	  6.047305559881e-01	  6.039382767914e-01	  2.339606171644e+01	  4.701379781820e+00	
+                 3.5	  3.237709471477e-01	  3.232490525632e-01	  2.367675094204e+01	  3.667800399953e+00	
+             3.83333	  1.655104664919e-01	  1.651896628002e-01	  2.383481033299e+01	  2.816701882844e+00	
+             4.16666	  8.080257208790e-02	  8.061777229753e-02	  2.391938222449e+01	  2.128773573946e+00	
+                 4.5	  3.768568648974e-02	  3.758557520676e-02	  2.396241442239e+01	  1.582986272153e+00	
+             4.83333	  1.679767757983e-02	  1.674652868459e-02	  2.398325346955e+01	  1.157966472262e+00	
+             5.16666	  7.158752068527e-03	  7.134045500783e-03	  2.399286595322e+01	  8.331126368298e-01	
+             5.49999	  2.918449216371e-03	  2.907143229955e-03	  2.399709285586e+01	  5.894176946328e-01	
+             5.83333	  1.138722696853e-03	  1.133812460285e-03	  2.399886618691e+01	  4.099979928622e-01	
+             6.16666	  4.254688739372e-04	  4.234417524596e-04	  2.399957655782e+01	  2.803568840129e-01	
+             6.49999	  1.523139983733e-04	  1.515173752178e-04	  2.399984848233e+01	  1.884293356574e-01	
+             6.83333	  5.227267561574e-05	  5.197429168637e-05	  2.399994802552e+01	  1.244625136586e-01	
+             7.16666	  1.720732481390e-05	  1.710067686712e-05	  2.399998289920e+01	  8.078763518547e-02	
+             7.49999	  5.436192377492e-06	  5.399780020770e-06	  2.399999460014e+01	  5.153271367855e-02	
+             7.83333	  1.649130960882e-06	  1.637243353861e-06	  2.399999836271e+01	  3.231654723819e-02	
+             8.16666	  4.806491384918e-07	  4.769347036557e-07	  2.399999952303e+01	  1.995365519988e-02	
+             8.49999	  1.346725367296e-07	  1.335606226401e-07	  2.399999986642e+01	  1.218958904340e-02	
+             8.83332	  3.634765900813e-08	  3.602792250445e-08	  2.399999996396e+01	  7.477287156789e-03	
+             9.16666	  9.688623041821e-09	  9.597781456237e-09	  2.399999999039e+01	  4.798487471577e-03	
+             9.49999	  3.521368977494e-09	  3.486221174512e-09	  2.399999999651e+01	  3.529761278078e-03	
+             9.83332	  5.266906602284e-09	  5.215747970494e-09	  2.399999999478e+01	  3.350250042338e-03	
+             10.1667	  1.826871464878e-08	  1.810246493779e-08	  2.399999998189e+01	  4.187235209478e-03	
+                10.5	  6.734356351424e-08	  6.676736728859e-08	  2.399999993322e+01	  6.195716015130e-03	
+             10.8333	  2.402639315261e-07	  2.383343475339e-07	  2.399999976165e+01	  9.768664014259e-03	
+             11.1667	  8.242843021403e-07	  8.180891310115e-07	  2.399999918189e+01	  1.557505013666e-02	
+                11.5	  2.716922550563e-06	  2.697877300187e-06	  2.399999730208e+01	  2.462264894765e-02	
+             11.8333	  8.598959195576e-06	  8.542946913518e-06	  2.399999145699e+01	  3.834165440595e-02	
+             12.1667	  2.611819664726e-05	  2.596074280454e-05	  2.399997403917e+01	  5.868305693760e-02	
+                12.5	  7.608967018345e-05	  7.566701745618e-05	  2.399992433285e+01	  8.822247450201e-02	
+             12.8333	  2.124941138848e-04	  2.114118449125e-04	  2.399978858795e+01	  1.302558794738e-01	
+             13.1667	  5.685367830447e-04	  5.658959587685e-04	  2.399943410375e+01	  1.888688939345e-01	
+                13.5	  1.456506511482e-03	  1.450373187822e-03	  2.399854962640e+01	  2.689568433456e-01	
+             13.8333	  3.570772370464e-03	  3.557230846966e-03	  2.399644276858e+01	  3.761696764504e-01	
+             14.1667	  8.372702448878e-03	  8.344318209114e-03	  2.399165568100e+01	  5.167554989993e-01	
+                14.5	  1.876668623866e-02	  1.871028306262e-02	  2.398128971588e+01	  6.972801618698e-01	
+             14.8333	  4.018855159260e-02	  4.008246069532e-02	  2.395991753791e+01	  9.242091443387e-01	
+             15.1667	  8.218587186998e-02	  8.199729506180e-02	  2.391800270313e+01	  1.203352315083e+00	
+                15.5	  1.604262489166e-01	  1.601100284715e-01	  2.383988996925e+01	  1.539191520809e+00	
+             15.8333	  2.987859018794e-01	  2.982865097097e-01	  2.370171348749e+01	  1.934133647612e+00	
+             16.1667	  5.307585250826e-01	  5.300169112943e-01	  2.346998308535e+01	  2.387754908519e+00	
+                16.5	  8.989956902585e-01	  8.979611508074e-01	  2.310203884528e+01	  2.896121734266e+00	
+             16.8333	  1.451582042860e+00	  1.450226361452e+00	  2.254977363414e+01	  3.451285434102e+00	
+             17.1666	  2.233972730531e+00	  2.232300602876e+00	  2.176769939234e+01	  4.041047732562e+00	
+                17.5	  3.276610345963e+00	  3.274658958333e+00	  2.072534103671e+01	  4.649079608378e+00	
+             17.8333	  4.580032364282e+00	  4.577856581120e+00	  1.942214341402e+01	  5.255445898757e+00	
+             18.1666	  6.101263068319e+00	  6.098911107801e+00	  1.790108888775e+01	  5.837544906627e+00	
+                18.5	  7.746550871479e+00	  7.744044086582e+00	  1.625595590970e+01	  6.371420572385e+00	
+             18.8333	  9.375124347455e+00	  9.372456106636e+00	  1.462754389061e+01	  6.833351769771e+00	
+             19.1666	  1.081616435426e+01	  1.081332243663e+01	  1.318667756164e+01	  7.201577340319e+00	
+                19.5	  1.189711476997e+01	  1.189411416971e+01	  1.210588582943e+01	  7.457984760712e+00	
+             19.8333	  1.247718192013e+01	  1.247408415261e+01	  1.152591584704e+01	  7.589581188890e+00	

phreeqc3-examples/ex12a.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

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	
@@ -20,27 +20,27 @@
                 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	
-                 0.5	  1.686181418415e+01	  1.686133609178e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717848272e-06	  5.068336357383e-04	
-                 1.5	  6.421492325960e+00	  6.419558988193e+00	  1.758044099841e+01	  1.294968671941e+01	  1.730376475858e-05	  5.127073405275e-04	
-                 2.5	  1.759908541854e+00	  1.758534659760e+00	  2.224146533044e+01	  7.342808261289e+00	  3.561257293223e-05	  9.186006160917e-05	
-                 3.5	  3.571924631562e-01	  3.567054178267e-01	  2.364329457694e+01	  3.623408283677e+00	  4.959925524357e-05	 -3.682506955372e-05	
-                 4.5	  5.490209781371e-02	  5.479279662420e-02	  2.394520720114e+01	  1.538555967128e+00	  5.006313596798e-05	 -1.968447681420e-05	
-                 5.5	  6.484238380348e-03	  6.467124487003e-03	  2.399353287476e+01	  5.556625533108e-01	  3.820767165765e-05	 -4.051252484619e-06	
-                 6.5	  5.926340095484e-04	  5.906785140034e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987214e-05	 -4.873052767781e-07	
-                 7.5	  4.190926756604e-05	  4.174299654829e-05	  2.399995825704e+01	  4.224784404202e-02	  1.054699173426e-05	 -3.900783491554e-08	
-                 8.5	  2.276345750780e-06	  2.265781717013e-06	  2.399999773430e+01	  8.664946370890e-03	  3.823149392512e-06	 -2.221207693064e-09	
-                 9.5	  1.396593677778e-07	  1.389123928276e-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	
-                13.5	  3.221164570742e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
-                14.5	  2.715473190226e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
-                15.5	  1.753541123879e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
-                16.5	  8.525032220200e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
-                17.5	  3.032149931402e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
-                18.5	  7.550952821146e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
-                19.5	  1.235834674495e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
+                   0	  2.400000000000e+01	  2.400000000000e+01	  0.000000000000e+00	  2.400000000000e+01	 -2.400000337355e-11	 -2.400000684299e-11	
+                 0.5	  1.686181418171e+01	  1.686133609177e+01	  7.138663899854e+00	  2.011377529319e+01	  4.381717856952e-06	  5.068336357464e-04	
+                 1.5	  6.421492325340e+00	  6.419558988189e+00	  1.758044099840e+01	  1.294968671940e+01	  1.730376476416e-05	  5.127073405313e-04	
+                 2.5	  1.759908542190e+00	  1.758534659759e+00	  2.224146533044e+01	  7.342808261286e+00	  3.561257293540e-05	  9.186006161036e-05	
+                 3.5	  3.571924633149e-01	  3.567054178264e-01	  2.364329457693e+01	  3.623408283676e+00	  4.959925524514e-05	 -3.682506955347e-05	
+                 4.5	  5.490209784602e-02	  5.479279662416e-02	  2.394520720113e+01	  1.538555967128e+00	  5.006313596864e-05	 -1.968447681416e-05	
+                 5.5	  6.484238384543e-03	  6.467124486998e-03	  2.399353287476e+01	  5.556625533105e-01	  3.820767165789e-05	 -4.051252484614e-06	
+                 6.5	  5.926340099388e-04	  5.906785140030e-04	  2.399940932133e+01	  1.684990632467e-01	  2.262672987221e-05	 -4.873052767777e-07	
+                 7.5	  4.190926759329e-05	  4.174299654826e-05	  2.399995825704e+01	  4.224784404200e-02	  1.054699173428e-05	 -3.900783491551e-08	
+                 8.5	  2.276345752225e-06	  2.265781717011e-06	  2.399999773430e+01	  8.664946370886e-03	  3.823149392516e-06	 -2.221207693063e-09	
+                 9.5	  1.396593678491e-07	  1.389123928275e-07	  2.399999986118e+01	  2.055609847092e-03	
+                10.5	  1.138869022165e-06	  1.133447609651e-06	  2.399999886664e+01	  4.374443607422e-03	
+                11.5	  2.090811414807e-05	  2.082226931298e-05	  2.399997917780e+01	  2.044715368546e-02	
+                12.5	  2.951795283095e-04	  2.941575642002e-04	  2.399970584241e+01	  7.995922685932e-02	
+                13.5	  3.221164571556e-03	  3.212049565193e-03	  2.399678795014e+01	  2.567109777338e-01	
+                14.5	  2.715473190776e-02	  2.709461903675e-02	  2.397290538002e+01	  6.850286499837e-01	
+                15.5	  1.753541124074e-01	  1.750694114109e-01	  2.382493058642e+01	  1.533872870595e+00	
+                16.5	  8.525032219987e-01	  8.515834471049e-01	  2.314841654903e+01	  2.902126148036e+00	
+                17.5	  3.032149930886e+00	  3.030261194920e+00	  2.096973880000e+01	  4.663139220088e+00	
+                18.5	  7.550952819370e+00	  7.548456392624e+00	  1.645154360352e+01	  6.385483516912e+00	
+                19.5	  1.235834674267e+01	  1.235529368931e+01	  1.164470631041e+01	  7.468268986451e+00	
             0.166667	  0.000000000000e+00	  0.000000000000e+00	  2.400000000000e+01	  0.000000000000e+00	
                  0.5	  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	
@@ -101,64 +101,64 @@
              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	
-                 0.5	  1.732877230198e+01	  1.732818349806e+01	  6.671816494266e+00	  2.011806700219e+01	  9.000885020996e-08	  3.998622945188e-05	
-            0.833333	  1.328083118787e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984596e+01	
-             1.16667	  9.764783869793e+00	  9.763295612556e+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	
-             1.83333	  4.633445178532e+00	  4.631592230631e+00	  1.936840775690e+01	  1.089878644682e+01	
-             2.16667	  2.983957613764e+00	  2.982233846718e+00	  2.101776614197e+01	  9.031332911154e+00	
-                 2.5	  1.835670035272e+00	  1.834219344985e+00	  2.216578064517e+01	  7.375218041925e+00	  3.202792296072e-06	  1.617537638391e-05	
-             2.83333	  1.078309641703e+00	  1.077193213981e+00	  2.292280677774e+01	  5.933464823770e+00	
-             3.16667	  6.047271172834e-01	  6.039348411910e-01	  2.339606515204e+01	  4.701369003158e+00	
-                 3.5	  3.237687663205e-01	  3.232468743681e-01	  2.367675312023e+01	  3.667790507030e+00	  5.217031890525e-06	 -3.366526095183e-06	
-             3.83333	  1.655091653734e-01	  1.651883636812e-01	  2.383481163211e+01	  2.816693051605e+00	
-             4.16667	  8.080184009388e-02	  8.061704168694e-02	  2.391938295510e+01	  2.128765894912e+00	
-                 4.5	  3.768529738011e-02	  3.758518697828e-02	  2.396241481061e+01	  1.582979760725e+00	  5.639342371762e-06	 -2.476867168276e-06	
-             4.83333	  1.679748179371e-02	  1.674633341903e-02	  2.398325366481e+01	  1.157961083143e+00	
-             5.16667	  7.158658672534e-03	  7.133952391650e-03	  2.399286604633e+01	  8.331082803358e-01	
-                 5.5	  2.918406916536e-03	  2.907101078214e-03	  2.399709289802e+01	  5.894142528792e-01	  4.455972089240e-06	 -4.912290758305e-07	
-             5.83333	  1.138704483513e-03	  1.133794318824e-03	  2.399886620505e+01	  4.099953343115e-01	
-             6.16667	  4.254614091982e-04	  4.234343206141e-04	  2.399957656525e+01	  2.803548753978e-01	
-                 6.5	  1.523110828883e-04	  1.515144739609e-04	  2.399984848524e+01	  1.884278508359e-01	  2.697942282987e-06	 -4.814123673560e-08	
-             6.83333	  5.227158933236e-05	  5.197321123251e-05	  2.399994802660e+01	  1.244614394111e-01	
-             7.16667	  1.720693831522e-05	  1.710029263506e-05	  2.399998289958e+01	  8.078687428985e-02	
-                 7.5	  5.436060934909e-06	  5.399649415902e-06	  2.399999460027e+01	  5.153218579106e-02	  1.262649985228e-06	 -2.664487783145e-09	
-             7.83333	  1.649088195275e-06	  1.637200882996e-06	  2.399999836275e+01	  3.231618817632e-02	
-             8.16667	  4.806358157844e-07	  4.769214798039e-07	  2.399999952305e+01	  1.995341519605e-02	
-                 8.5	  1.346685590700e-07	  1.335566766313e-07	  2.399999986642e+01	  1.218943044883e-02	  2.986653145740e-07	 -8.898265268258e-11	
-             8.83333	  3.634651793240e-08	  3.602679113547e-08	  2.399999996396e+01	  7.477181955867e-03	
-             9.16667	  9.688299803978e-09	  9.597461159252e-09	  2.399999999040e+01	  4.798414843919e-03	
-                 9.5	  3.521245209155e-09	  3.486098607352e-09	  2.399999999651e+01	  3.529705336617e-03	
-             9.83333	  5.266729325119e-09	  5.215572366277e-09	  2.399999999478e+01	  3.350197792357e-03	
-             10.1667	  1.826814042878e-08	  1.810189577526e-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	
-                11.5	  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	
-             12.8333	  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	
-             13.8333	  3.570725867122e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
-             14.1667	  8.372605102191e-03	  8.344221152563e-03	  2.399165577806e+01	  5.167533414733e-01	
-                14.5	  1.876649314861e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
-             14.8333	  4.018818934234e-02	  4.008209924661e-02	  2.395991789936e+01	  9.242063091066e-01	
-             15.1667	  8.218523044497e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
-                15.5	  1.604251797020e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
-             15.8333	  2.987842293055e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
-             16.1667	  5.307560799548e-01	  5.300144684670e-01	  2.346998552818e+01	  2.387751903539e+00	
-                16.5	  8.989923689458e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
-             16.8333	  1.451577886835e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
-             17.1667	  2.233968006579e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
-                17.5	  3.276605594066e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
-             17.8333	  4.580028376255e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
-             18.1667	  6.101260773083e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
-                18.5	  7.746551133352e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
-             18.8333	  9.375127722697e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
-             19.1667	  1.081617088116e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
-                19.5	  1.189712387179e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
-             19.8333	  1.247719247117e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
+            0.166667	  2.173421305774e+01	  2.173403386063e+01	  2.265966136452e+00	  2.269804666231e+01	
+                 0.5	  1.732877229921e+01	  1.732818349806e+01	  6.671816494265e+00	  2.011806700218e+01	  9.000885942481e-08	  3.998622946025e-05	
+            0.833333	  1.328083118520e+01	  1.327977600374e+01	  1.072022398538e+01	  1.760855984595e+01	
+             1.16667	  9.764783867926e+00	  9.763295612551e+00	  1.423670437487e+01	  1.521226338238e+01	
+                 1.5	  6.876979953496e+00	  6.875203671273e+00	  1.712479631572e+01	  1.296594983169e+01	  1.040652470932e-06	  5.706265744738e-05	
+             1.83333	  4.633445178267e+00	  4.631592230628e+00	  1.936840775690e+01	  1.089878644681e+01	
+             2.16667	  2.983957613890e+00	  2.982233846716e+00	  2.101776614196e+01	  9.031332911150e+00	
+                 2.5	  1.835670035543e+00	  1.834219344984e+00	  2.216578064517e+01	  7.375218041922e+00	  3.202792299458e-06	  1.617537638523e-05	
+             2.83333	  1.078309641974e+00	  1.077193213980e+00	  2.292280677773e+01	  5.933464823767e+00	
+             3.16667	  6.047271174932e-01	  6.039348411906e-01	  2.339606515204e+01	  4.701369003156e+00	
+                 3.5	  3.237687664602e-01	  3.232468743679e-01	  2.367675312023e+01	  3.667790507028e+00	  5.217031892212e-06	 -3.366526094922e-06	
+             3.83333	  1.655091654568e-01	  1.651883636811e-01	  2.383481163211e+01	  2.816693051604e+00	
+             4.16667	  8.080184013938e-02	  8.061704168687e-02	  2.391938295510e+01	  2.128765894911e+00	
+                 4.5	  3.768529740313e-02	  3.758518697825e-02	  2.396241481061e+01	  1.582979760724e+00	  5.639342372492e-06	 -2.476867168244e-06	
+             4.83333	  1.679748180460e-02	  1.674633341902e-02	  2.398325366481e+01	  1.157961083143e+00	
+             5.16667	  7.158658677381e-03	  7.133952391644e-03	  2.399286604633e+01	  8.331082803354e-01	
+                 5.5	  2.918406918575e-03	  2.907101078212e-03	  2.399709289802e+01	  5.894142528789e-01	  4.455972089512e-06	 -4.912290758281e-07	
+             5.83333	  1.138704484326e-03	  1.133794318823e-03	  2.399886620505e+01	  4.099953343114e-01	
+             6.16667	  4.254614095066e-04	  4.234343206137e-04	  2.399957656525e+01	  2.803548753976e-01	
+                 6.5	  1.523110829998e-04	  1.515144739607e-04	  2.399984848524e+01	  1.884278508358e-01	  2.697942283073e-06	 -4.814123673548e-08	
+             6.83333	  5.227158937090e-05	  5.197321123247e-05	  2.399994802660e+01	  1.244614394110e-01	
+             7.16667	  1.720693832796e-05	  1.710029263504e-05	  2.399998289958e+01	  8.078687428981e-02	
+                 7.5	  5.436060938942e-06	  5.399649415898e-06	  2.399999460027e+01	  5.153218579103e-02	  1.262649985252e-06	 -2.664487783141e-09	
+             7.83333	  1.649088196500e-06	  1.637200882995e-06	  2.399999836275e+01	  3.231618817631e-02	
+             8.16667	  4.806358161413e-07	  4.769214798035e-07	  2.399999952305e+01	  1.995341519604e-02	
+                 8.5	  1.346685591699e-07	  1.335566766312e-07	  2.399999986642e+01	  1.218943044882e-02	  2.986653145795e-07	 -8.898265268248e-11	
+             8.83333	  3.634651795932e-08	  3.602679113545e-08	  2.399999996396e+01	  7.477181955864e-03	
+             9.16667	  9.688299811041e-09	  9.597461159246e-09	  2.399999999039e+01	  4.798414843917e-03	
+                 9.5	  3.521245211305e-09	  3.486098607351e-09	  2.399999999651e+01	  3.529705336616e-03	
+             9.83333	  5.266729327194e-09	  5.215572366278e-09	  2.399999999478e+01	  3.350197792357e-03	
+             10.1667	  1.826814043527e-08	  1.810189577526e-08	  2.399999998189e+01	  4.187174719459e-03	
+                10.5	  6.734157443551e-08	  6.676539459886e-08	  2.399999993322e+01	  6.195634766519e-03	
+             10.8333	  2.402572726978e-07	  2.383277400061e-07	  2.399999976166e+01	  9.768547401637e-03	
+             11.1667	  8.242629303642e-07	  8.180679126566e-07	  2.399999918191e+01	  1.557488011882e-02	
+                11.5	  2.716856872536e-06	  2.697812059732e-06	  2.399999730215e+01	  2.462240289906e-02	
+             11.8333	  8.598766108992e-06	  8.542755015543e-06	  2.399999145719e+01	  3.834130428025e-02	
+             12.1667	  2.611765409409e-05	  2.596020332213e-05	  2.399997403971e+01	  5.868256892109e-02	
+                12.5	  7.608821448518e-05	  7.566556929143e-05	  2.399992433429e+01	  8.822180939210e-02	
+             12.8333	  2.124903883306e-04	  2.114081368791e-04	  2.399978859166e+01	  1.302549940497e-01	
+             13.1667	  5.685276981636e-04	  5.658869124423e-04	  2.399943411280e+01	  1.888677435760e-01	
+                13.5	  1.456485428304e-03	  1.450352184743e-03	  2.399854964740e+01	  2.689553860821e-01	
+             13.8333	  3.570725868134e-03	  3.557184501357e-03	  2.399644281492e+01	  3.761678784769e-01	
+             14.1667	  8.372605104386e-03	  8.344221152564e-03	  2.399165577806e+01	  5.167533414733e-01	
+                14.5	  1.876649315304e-02	  1.871009047208e-02	  2.398128990847e+01	  6.972776485204e-01	
+             14.8333	  4.018818935056e-02	  4.008209924661e-02	  2.395991789935e+01	  9.242063091066e-01	
+             15.1667	  8.218523045868e-02	  8.199665482934e-02	  2.391800334337e+01	  1.203349228728e+00	
+                15.5	  1.604251797218e-01	  1.601089608909e-01	  2.383989103683e+01	  1.539188295218e+00	
+             15.8333	  2.987842293275e-01	  2.982848391787e-01	  2.370171515802e+01	  1.934130436525e+00	
+             16.1667	  5.307560799654e-01	  5.300144684670e-01	  2.346998552817e+01	  2.387751903539e+00	
+                16.5	  8.989923689127e-01	  8.979578317801e-01	  2.310204216431e+01	  2.896119155486e+00	
+             16.8333	  1.451577886699e+00	  1.450222207355e+00	  2.254977778824e+01	  3.451283515303e+00	
+             17.1667	  2.233968006248e+00	  2.232295880177e+00	  2.176770411504e+01	  4.041046701772e+00	
+                17.5	  3.276605593426e+00	  3.274654206826e+00	  2.072534578822e+01	  4.649079665430e+00	
+             17.8333	  4.580028375190e+00	  4.577852592597e+00	  1.942214740254e+01	  5.255447192243e+00	
+             18.1667	  6.101260771518e+00	  6.098908811274e+00	  1.790109118428e+01	  5.837547513122e+00	
+                18.5	  7.746551131291e+00	  7.744044346459e+00	  1.625595564982e+01	  6.371424480909e+00	
+             18.8333	  9.375127720227e+00	  9.372459479193e+00	  1.462754051805e+01	  6.833356874077e+00	
+             19.1667	  1.081617087842e+01	  1.081332896013e+01	  1.318667103814e+01	  7.201583440738e+00	
+                19.5	  1.189712386893e+01	  1.189412326748e+01	  1.210587673167e+01	  7.457991576092e+00	
+             19.8333	  1.247719246828e+01	  1.247409469920e+01	  1.152590530045e+01	  7.589588377780e+00	
                  -99	  2.500000000000e+01	  0.000000000000e+00	  0.000000000000e+00	  0.000000000000e+00	

phreeqc3-examples/ex12b

@@ -0,0 +1,93 @@
+DATABASE ../database/phreeqc.dat
+#PRINT
+#   -reset   false
+
+TITLE Example 12b.--Compare traditional and multicomponent diffusive transport of heat and solutes.
+      Multicomponent diffusion coefficients decrease with the viscosity of the solution, changing more as temperature decreases.
+
+SOLUTION 0   Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
+    temp 24; Na 24; Cl 24
+SOLUTION 1-31   24 mM KBr, initial temp 0C
+    temp  0; K  24; Br 24
+EXCHANGE_SPECIES
+    K+ + X- = KX
+EXCHANGE 1-31
+    KX    0.048
+END
+TRANSPORT
+   -cells 10
+   -lengths 0.3333333
+   -shifts 1
+   -flow_direction         diffusion
+   -boundary_conditions    constant  closed
+   -thermal_diffusion      3.0    # heat is retarded equal to Na
+   -diffusion_coefficient  0.3e-9  # m^2/s
+# -multi_d true 0.3e-9 1 0.05 1.0 false
+# -implicit true 
+   -time_step              1.0e+9  1 # max_mixf = 2/9 = Dt_max * De / Dx^2. Dt_max = 8.2140e+07 seconds, Number of mixes = 1e10 / 8.214e7 = 122
+USER_GRAPH 1 Example 12b
+   -headings Tradit:Na Cl TC Analyt
+   # -headings TC Analyt
+   -chart_title "Compare traditional and multicomponent diffusive transport"
+   -axis_titles "DISTANCE, IN METERS" "MILLIMOLES PER KILOGRAM WATER", "DEGREES CELSIUS"
+   -initial_solutions false
+   -plot_concentration_vs x
+   -axis_scale sy_axis 0
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = Plus
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = Plus
+  40 PLOT_XY x, TC, symbol = XCross, y-axis 2 : print tc, diff_c("Cl-")
+  50 if (x > 10 OR SIM_TIME <= 0) THEN END
+  60 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
+  70 READ a1, a2, a3, a4, a5, a6
+# Calculate and plot Cl analytical...
+  80 z = x / (2 * SQRT(3e-10 * SIM_TIME / 1.0))
+  90 GOSUB 2000
+  100 PLOT_XY x, 24 * erfc, color = Green, symbol = Square, symbol_size = 8,\
+                            line_width = 0
+# Calculate and plot 3 times retarded Na and temperature analytical...
+  110 z = z * SQRT(3.0)
+  120 GOSUB 2000
+  130 PLOT_XY x, 24 * erfc, color = Blue, symbol = Square, symbol_size = 8,\
+                            line_width = 0
+  140 END
+  2000 REM calculate erfc...
+  2050 b = 1 / (1 + a6 * z)
+  2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
+  2080 RETURN
+   -end
+END
+
+# Reinitialize the column...
+copy cell 31 1-30
+END
+TRANSPORT
+-shifts 1
+   -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+   -thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
+USER_GRAPH 1 Example 12b
+   -headings MultiD&Visc:Na Cl TC
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Red
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = Circle, line_width = 0, symbol_size = 5, color = Green
+  40 PLOT_XY x, TC,             symbol = Circle, line_width = 0, symbol_size = 5, y-axis 2, color = Blue
+END
+# Reinitialize the column...
+copy cell 31 1-30
+USER_GRAPH 1; -connect_simulations false
+END
+TRANSPORT
+-shifts 1
+   -multi_d true 2.33e-9 1 0.05 0 false # will give the traditional results when tc = 25 throughout
+   -thermal_diffusion  3.0 2.33e-9  # define the diffusion coefficient for heat equal to Na
+   -implicit true 3 -12             # max_mixf = 3, min_dif_LM = -12
+USER_GRAPH 1 Example 12b
+   -headings MultiD&Visc&Implicit:Na Cl TC
+   -start
+  10 x = DIST
+  20 PLOT_XY x, TOT("Na")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Red
+  30 PLOT_XY x, TOT("Cl")*1000, symbol = XCross, line_width = 0, symbol_size = 9, color = Green
+  40 PLOT_XY x, TC,             symbol = XCross, line_width = 0, symbol_size = 9, y-axis 2, color = Blue
+END

phreeqc3-examples/ex13a.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -86,7 +88,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
@@ -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

phreeqc3-examples/ex13ac.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -86,7 +88,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
@@ -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

phreeqc3-examples/ex13b.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -86,7 +88,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
@@ -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

phreeqc3-examples/ex13c.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -86,7 +88,6 @@ N(5)          1.000e-03
    NO3-            1.000e-03   9.572e-04    -3.000    -3.019    -0.019     29.50
 Na            1.000e-03
    Na+             1.000e-03   9.580e-04    -3.000    -3.019    -0.019     -1.47
-   NaOH            9.693e-21   9.696e-21   -20.014   -20.013     0.000     (0)  
 O(0)          5.110e-04
    O2              2.555e-04   2.556e-04    -3.593    -3.592     0.000     30.40
 
@@ -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

phreeqc3-examples/ex14.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -87,21 +89,21 @@ Initial solution 1.	Brine
 
                                        pH  =   5.713    
                                        pe  =  14.962      Equilibrium with O2(g)
-      Specific Conductance (µS/cm,  25°C)  = 264118
-                          Density (g/cm³)  =   1.21637
-                               Volume (L)  =   1.13692
-                        Viscosity (mPa s)  =   1.95530
+      Specific Conductance (µS/cm,  25°C)  = 242995
+                          Density (g/cm³)  =   1.21629
+                               Volume (L)  =   1.13700
+                        Viscosity (mPa s)  =   1.95446
                         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
-                                  Total H  = 1.110162e+02
-                                  Total O  = 5.553686e+01
+                               Iterations  =  14
+                                  Total H  = 1.110160e+02
+                                  Total O  = 5.553674e+01
 
 ----------------------------Distribution of species----------------------------
 
@@ -113,83 +115,82 @@ 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)  
-   HAsO4-2         8.510e-12   7.778e-09   -11.070    -8.109     2.961     (0)  
-   AsO4-3          2.765e-21   1.270e-14   -20.558   -13.896     6.662     (0)  
+   H3AsO4          8.669e-12   4.623e-11   -11.062   -10.335     0.727     (0)  
+   HAsO4-2         8.507e-12   7.779e-09   -11.070    -8.109     2.961     (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+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
-   CO2             2.346e-04   7.083e-04    -3.630    -3.150     0.480     34.43
-   HCO3-           2.207e-04   1.276e-04    -3.656    -3.894    -0.238     36.42
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
-   CO3-2           2.763e-08   3.091e-09    -7.559    -8.510    -0.951      9.50
-   (CO2)2          1.727e-09   9.208e-09    -8.763    -8.036     0.727     68.87
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CO2             3.518e-04   1.062e-03    -3.454    -2.974     0.480     34.43
+   HCO3-           3.309e-04   1.914e-04    -3.480    -3.718    -0.238     37.32
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
+   CO3-2           4.143e-08   4.635e-09    -7.383    -8.334    -0.951     10.19
+   (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
-   CaHCO3+         1.913e-03   1.159e-03    -2.718    -2.936    -0.218     10.08
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
-   CaCO3           6.929e-07   3.695e-06    -6.159    -5.432     0.727    -14.60
-   CaOH+           8.702e-09   4.785e-08    -8.060    -7.320     0.740     (0)  
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
+   Ca+2            4.643e-01   7.129e-01    -0.333    -0.147     0.186    -13.79
+   CaHCO3+         8.690e-04   5.263e-04    -3.061    -3.279    -0.218    123.05
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
+   CaCO3           1.041e-06   5.551e-06    -5.983    -5.256     0.727    -14.60
+   CaOH+           8.717e-09   4.794e-08    -8.060    -7.319     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
-   MgHCO3+         1.571e-03   7.824e-04    -2.804    -3.107    -0.303      6.01
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
-   MgOH+           1.231e-06   7.707e-07    -5.910    -6.113    -0.204     (0)  
-   MgCO3           2.898e-07   1.545e-06    -6.538    -5.811     0.727    -17.09
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
+   Mg+2            1.585e-01   5.213e-01    -0.800    -0.283     0.517    -17.22
+   MgHCO3+         2.344e-03   1.167e-03    -2.630    -2.933    -0.303      6.01
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
+   MgOH+           1.225e-06   7.669e-07    -5.912    -6.115    -0.204     (0)  
+   MgCO3           4.324e-07   2.306e-06    -6.364    -5.637     0.727    -17.09
+   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
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.722    -1.375     44.00
-   NaHCO3          1.947e-05   9.149e-04    -4.711    -3.039     1.672     28.00
-   NaOH            8.245e-19   4.397e-18   -18.084   -17.357     0.727     (0)  
-O(0)          9.586e-05
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   NaHCO3          6.284e-05   1.787e-03    -4.202    -2.748     1.454     31.73
+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
-   HS-             0.000e+00   0.000e+00  -142.046  -142.382    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.311  -283.584     0.727     30.09
+   H2S             0.000e+00   0.000e+00  -141.404  -140.677     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.570  -141.905    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
+   (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
-   CaSO4           1.076e-04   5.737e-04    -3.968    -3.241     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.344    -1.304     24.85
-   MgSO4           2.187e-05   6.220e-04    -4.660    -3.206     1.454     -0.83
-   Mg(SO4)2-2      2.456e-08   9.289e-09    -7.610    -8.032    -0.422     60.47
-   CaHSO4+         1.328e-09   7.302e-09    -8.877    -8.137     0.740     (0)  
-   HSO4-           1.553e-10   8.536e-10    -9.809    -9.069     0.740     42.16
+   NaSO4-          4.063e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   CaSO4           3.227e-04   1.721e-03    -3.491    -2.764     0.727      7.50
+   SO4-2           2.734e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
+   MgSO4           6.515e-05   1.853e-03    -4.186    -2.732     1.454     -7.92
+   Mg(SO4)2-2      2.191e-07   8.286e-08    -6.659    -7.082    -0.422     54.97
+   CaHSO4+         3.984e-09   2.191e-08    -8.400    -7.659     0.740     (0)  
+   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
-  Aragonite        -0.32     -8.66   -8.34  CaCO3
-  Calcite          -0.18     -8.66   -8.48  CaCO3
-  CH4(g)         -141.14   -143.95   -2.80  CH4
-  CO2(g)           -1.68     -3.15   -1.47  CO2
-  Dolomite         -0.36    -17.45  -17.08  CaMg(CO3)2
-  Epsomite         -4.62     -6.36   -1.74  MgSO4:7H2O
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Anhydrite        -0.74     -5.01   -4.28  CaSO4
+  Aragonite        -0.14     -8.48   -8.34  CaCO3
+  Calcite          -0.00     -8.48   -8.48  CaCO3
+  CH4(g)         -140.97   -143.77   -2.80  CH4
+  CO2(g)           -1.51     -2.97   -1.47  CO2
+  Dolomite         -0.01    -17.10  -17.08  CaMg(CO3)2
+  Epsomite         -4.15     -5.89   -1.74  MgSO4:7H2O
+  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
-  Kieserite        -4.57     -5.73   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Hexahydrite      -4.22     -5.78   -1.57  MgSO4:6H2O
+  Kieserite        -4.09     -5.26   -1.16  MgSO4:H2O
+  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
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Sulfur         -104.21    -99.33    4.88  S
+  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 +230,127 @@ 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
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.598e+00  -2.489e-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   1.597e+00  -3.272e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
 	As                2.500e-08   2.500e-08
-	C                 4.031e-03   4.031e-03
-	Ca                4.631e-01   4.631e-01
+	C                 3.968e-03   3.968e-03
+	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
-                                       pe  =  14.796      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 264107
-                          Density (g/cm³)  =   1.21635
-                               Volume (L)  =   1.13691
-                        Viscosity (mPa s)  =   1.95565
+                                       pH  =   5.720      Charge balance
+                                       pe  =  14.955      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 242932
+                          Density (g/cm³)  =   1.21626
+                               Volume (L)  =   1.13699
+                        Viscosity (mPa s)  =   1.95495
                         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 CO2 (mol/kg)  =   4.031e-03
+                 Total alkalinity (eq/kg)  =   3.625e-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
-                                  Total H  = 1.110162e+02
-                                  Total O  = 5.553707e+01
+                               Iterations  =   2
+                                  Total H  = 1.110160e+02
+                                  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
-   OH-             1.300e-08   6.005e-09    -7.886    -8.221    -0.335      6.33
+   H+              2.712e-06   1.905e-06    -5.567    -5.720    -0.153      0.00
+   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)  
-   H3AsO4          5.919e-12   3.157e-11   -11.228   -10.501     0.727     (0)  
-   AsO4-3          5.930e-21   2.724e-14   -20.227   -13.565     6.662     (0)  
+   HAsO4-2         8.646e-12   7.906e-09   -11.063    -8.102     2.961     (0)  
+   H3AsO4          8.529e-12   4.549e-11   -11.069   -10.342     0.727     (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
-C(4)          4.031e-03
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
-   HCO3-           2.281e-04   1.319e-04    -3.642    -3.880    -0.238     36.42
-   CO2             1.656e-04   5.000e-04    -3.781    -3.301     0.480     34.43
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
+   CH4             0.000e+00   0.000e+00  -144.506  -143.780     0.727     35.46
+C(4)          3.968e-03
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   CO2             3.437e-04   1.038e-03    -3.464    -2.984     0.480     34.43
+   HCO3-           3.286e-04   1.901e-04    -3.483    -3.721    -0.238     37.32
+   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
-   (CO2)2          8.605e-10   4.588e-09    -9.065    -8.338     0.727     68.87
-Ca            4.631e-01
-   Ca+2            4.610e-01   7.077e-01    -0.336    -0.150     0.186    -13.79
-   CaHCO3+         1.967e-03   1.191e-03    -2.706    -2.924    -0.218     10.08
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
+   CO3-2           4.181e-08   4.678e-09    -7.379    -8.330    -0.951     10.19
+   (CO2)2          3.706e-09   1.976e-08    -8.431    -7.704     0.727     68.87
+Ca            4.622e-01
+   Ca+2            4.611e-01   7.079e-01    -0.336    -0.150     0.186    -13.79
+   CaHCO3+         8.569e-04   5.189e-04    -3.067    -3.285    -0.218    123.05
+   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)  
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
+   CaOH+           8.798e-09   4.838e-08    -8.056    -7.315     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+2            1.617e-01   5.318e-01    -0.791    -0.274     0.517    -17.22
-   MgHCO3+         1.648e-03   8.210e-04    -2.783    -3.086    -0.303      6.01
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
-   MgOH+           1.831e-06   1.146e-06    -5.737    -5.941    -0.204     (0)  
+Mg            1.642e-01
+   Mg+2            1.617e-01   5.320e-01    -0.791    -0.274     0.517    -17.22
+   MgHCO3+         2.375e-03   1.183e-03    -2.624    -2.927    -0.303      6.01
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
+   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
-   NaSO4-          4.504e-03   1.899e-04    -2.346    -3.721    -1.375     43.99
-   NaHCO3          2.013e-05   9.457e-04    -4.696    -3.024     1.672     28.00
-   NaOH            1.207e-18   6.438e-18   -17.918   -17.191     0.727     (0)  
-O(0)          9.586e-05
+   Na+             5.398e+00   1.072e+01     0.732     1.030     0.298      1.52
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   NaHCO3          6.240e-05   1.775e-03    -4.205    -2.751     1.454     31.73
+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
-   HS-             0.000e+00   0.000e+00  -142.212  -142.547    -0.335     23.12
-   S-2             0.000e+00   0.000e+00  -148.573  -149.587    -1.013     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -284.974  -284.247     0.727     30.09
+   H2S             0.000e+00   0.000e+00  -141.418  -140.691     0.727     36.27
+   HS-             0.000e+00   0.000e+00  -141.577  -141.912    -0.335     23.12
+   S-2             0.000e+00   0.000e+00  -148.097  -149.110    -1.013     (0)  
+   (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
-   CaSO4           1.070e-04   5.707e-04    -3.971    -3.244     0.727      7.50
-   SO4-2           9.132e-05   4.534e-06    -4.039    -5.343    -1.304     24.85
-   MgSO4           2.220e-05   6.314e-04    -4.654    -3.200     1.454     -0.83
-   Mg(SO4)2-2      2.494e-08   9.431e-09    -7.603    -8.025    -0.422     60.47
-   CaHSO4+         9.022e-10   4.961e-09    -9.045    -8.304     0.740     (0)  
-   HSO4-           1.060e-10   5.830e-10    -9.975    -9.234     0.740     42.16
+   NaSO4-          4.064e-03   2.370e-03    -2.391    -2.625    -0.234     35.76
+   CaSO4           3.205e-04   1.709e-03    -3.494    -2.767     0.727      7.50
+   SO4-2           2.735e-04   1.358e-05    -3.563    -4.867    -1.304     85.83
+   MgSO4           6.650e-05   1.891e-03    -4.177    -2.723     1.454     -7.92
+   Mg(SO4)2-2      2.237e-07   8.458e-08    -6.650    -7.073    -0.422     54.97
+   CaHSO4+         3.893e-09   2.141e-08    -8.410    -7.669     0.740     (0)  
+   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
-  CO2(g)           -1.83     -3.30   -1.47  CO2
+  CH4(g)         -140.98   -143.78   -2.80  CH4
+  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
-  Gypsum           -1.12     -5.70   -4.58  CaSO4:2H2O
+  Epsomite         -4.14     -5.88   -1.74  MgSO4:7H2O
+  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
-  Kieserite        -4.56     -5.72   -1.16  MgSO4:H2O
-  Mirabilite       -3.10     -4.34   -1.24  Na2SO4:10H2O
+  Hexahydrite      -4.21     -5.77   -1.57  MgSO4:6H2O
+  Kieserite        -4.09     -5.25   -1.16  MgSO4:H2O
+  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
-  Thenardite       -2.98     -3.28   -0.30  Na2SO4
+  Sulfur         -104.22    -99.34    4.88  S
+  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 +396,11 @@ Surface 1.
 Diffuse Double Layer Surface-Complexation Model
 
 Surf          
-	  5.179e-02  Surface charge, eq
-	  2.776e-01  sigma, C/m²
-	  4.071e-02  psi, V
-	 -1.584e+00  -F*psi/RT
-	  2.051e-01  exp(-F*psi/RT)
+	  5.630e-02  Surface charge, eq
+	  3.018e-01  sigma, C/m²
+	  4.360e-02  psi, V
+	 -1.697e+00  -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 +410,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH2+          5.673e-02       0.810   5.673e-02      -1.246
-	SurfOH            1.073e-02       0.153   1.073e-02      -1.969
-	SurfOHAsO4-3      1.289e-03       0.018   1.289e-03      -2.890
-	SurfHAsO4-        1.028e-03       0.015   1.028e-03      -2.988
-	SurfH2AsO4        1.759e-04       0.003   1.759e-04      -3.755
-	SurfO-            4.649e-05       0.001   4.649e-05      -4.333
+	SurfOH2+          5.939e-02       0.848   5.939e-02      -1.226
+	SurfOH            8.727e-03       0.125   8.727e-03      -2.059
+	SurfHAsO4-        9.359e-04       0.013   9.359e-04      -3.029
+	SurfOHAsO4-3      7.082e-04       0.010   7.082e-04      -3.150
+	SurfH2AsO4        2.061e-04       0.003   2.061e-04      -3.686
+	SurfO-            2.938e-05       0.000   2.938e-05      -4.532
 
 ------------------
 End of simulation.
@@ -463,17 +463,17 @@ 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 +491,52 @@ 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
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
-   MgHCO3+         6.871e-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
+   HCO3-           1.975e-07   1.906e-07    -6.704    -6.720    -0.016     24.58
+   CaHCO3+         1.228e-10   1.185e-10    -9.911    -9.926    -0.015    122.64
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   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
-   CaCO3           9.631e-14   9.633e-14   -13.016   -13.016     0.000    -14.60
+   CO3-2           4.105e-13   3.558e-13   -12.387   -12.449    -0.062     -3.93
+   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
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
-   CaHCO3+         4.061e-10   3.919e-10    -9.391    -9.407    -0.015      9.67
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
+   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
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
-   MgHCO3+         6.871e-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)  
+   Mg+2            3.427e-05   2.972e-05    -4.465    -4.527    -0.062    -21.82
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
+   MgHCO3+         6.872e-11   6.627e-11   -10.163   -10.179    -0.016      5.48
+   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
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
-   NaHCO3          1.506e-11   1.507e-11   -10.822   -10.822     0.000     28.00
-   NaOH            4.763e-24   4.764e-24   -23.322   -23.322     0.000     (0)  
+   Na+             1.223e-04   1.179e-04    -3.913    -3.928    -0.016     -1.48
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
+   NaHCO3          1.957e-11   1.958e-11   -10.708   -10.708     0.000     31.73
 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
-   HS-             0.000e+00   0.000e+00  -139.615  -139.631    -0.016     20.60
-   S-2             0.000e+00   0.000e+00  -147.887  -147.949    -0.062     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -275.857  -275.857     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -137.290  -137.290     0.000     36.27
+   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  -147.950    -0.062     (0)  
+   (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
-   CaSO4           5.640e-06   5.642e-06    -5.249    -5.249     0.000      7.50
-   MgSO4           1.531e-06   1.532e-06    -5.815    -5.815     0.000     -0.83
-   HSO4-           4.985e-07   4.808e-07    -6.302    -6.318    -0.016     40.28
-   NaSO4-          9.443e-08   9.092e-08    -7.025    -7.041    -0.016     14.54
-   Mg(SO4)2-2      1.143e-09   9.931e-10    -8.942    -9.003    -0.061     34.98
-   CaHSO4+         9.659e-10   9.315e-10    -9.015    -9.031    -0.016     (0)  
+   SO4-2           2.270e-04   1.966e-04    -3.644    -3.706    -0.062     15.61
+   CaSO4           5.634e-06   5.635e-06    -5.249    -5.249     0.000      7.50
+   MgSO4           1.529e-06   1.530e-06    -5.816    -5.815     0.000     -7.92
+   HSO4-           4.979e-07   4.802e-07    -6.303    -6.319    -0.016     40.28
+   NaSO4-          3.912e-07   3.775e-07    -6.408    -6.423    -0.016    -20.88
+   Mg(SO4)2-2      1.140e-09   9.908e-10    -8.943    -9.004    -0.061     -4.49
+   CaHSO4+         9.648e-10   9.304e-10    -9.016    -9.031    -0.016     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -553,7 +552,7 @@ 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 +578,99 @@ 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
-Calcite           0.00    -8.48     -8.48    1.000e-01   9.968e-02  -3.160e-04
-Dolomite          0.00   -17.08    -17.08    1.600e+00   1.599e+00  -1.366e-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   9.974e-02  -2.569e-04
+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
-	Ca                1.874e-03   1.874e-03
+	C                 7.051e-03   7.051e-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
-                                       pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
-                          Density (g/cm³)  =   0.99747
+                                       pH  =   7.047      Charge balance
+                                       pe  =  13.576      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 602
+                          Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89550
                         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 CO2 (mol/kg)  =   7.132e-03
+                 Total alkalinity (eq/kg)  =   5.989e-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
-   H+              9.790e-08   8.953e-08    -7.009    -7.048    -0.039      0.00
+   OH-             1.250e-07   1.126e-07    -6.903    -6.948    -0.045     -4.04
+   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
-   HCO3-           5.895e-03   5.344e-03    -2.229    -2.272    -0.043     24.65
+C(4)          7.051e-03
+   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+         6.157e-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
+   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+2            1.754e-03   1.183e-03    -2.756    -2.927    -0.171    -17.93
-   CaHCO3+         8.885e-05   8.066e-05    -4.051    -4.093    -0.042      9.72
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
+Ca            1.824e-03
+   Ca+2            1.766e-03   1.191e-03    -2.753    -2.924    -0.171    -17.93
+   CaHCO3+         2.695e-05   2.447e-05    -4.569    -4.611    -0.042    122.69
+   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)  
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   CaOH+           2.435e-09   2.200e-09    -8.613    -8.658    -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+2            1.310e-03   8.890e-04    -2.883    -3.051    -0.168    -21.62
-   MgHCO3+         6.157e-05   5.559e-05    -4.211    -4.255    -0.044      5.53
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
+Mg            1.411e-03
+   Mg+2            1.319e-03   8.951e-04    -2.880    -3.048    -0.168    -21.62
+   MgHCO3+         6.178e-05   5.578e-05    -4.209    -4.254    -0.044      5.53
+   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)  
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
+   MgOH+           3.979e-08   3.617e-08    -7.400    -7.442    -0.041     (0)  
+   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
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
-   NaOH            1.247e-21   1.250e-21   -20.904   -20.903     0.001     (0)  
+   Na+             1.219e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
+   NaHCO3          5.094e-07   5.117e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
 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
-   H2S             0.000e+00   0.000e+00  -142.397  -142.396     0.001     36.27
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.071  -286.070     0.001     30.09
+   HS-             0.000e+00   0.000e+00  -142.244  -142.289    -0.045     20.67
+   H2S             0.000e+00   0.000e+00  -142.395  -142.394     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
+   (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
-   MgSO4           2.820e-05   2.833e-05    -4.550    -4.548     0.002     -0.83
-   CaSO4           2.555e-05   2.560e-05    -4.593    -4.592     0.001      7.50
-   NaSO4-          5.900e-08   5.257e-08    -7.229    -7.279    -0.050     14.84
-   Mg(SO4)2-2      1.653e-08   1.136e-08    -7.782    -7.945    -0.163     38.49
-   HSO4-           1.173e-09   1.059e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.668e-11   1.507e-11   -10.778   -10.822    -0.044     (0)  
+   SO4-2           1.808e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
+   MgSO4           2.833e-05   2.845e-05    -4.548    -4.546     0.002     -7.92
+   CaSO4           2.566e-05   2.572e-05    -4.591    -4.590     0.001      7.50
+   NaSO4-          2.405e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Mg(SO4)2-2      1.656e-08   1.138e-08    -7.781    -7.944    -0.163      6.69
+   HSO4-           1.174e-09   1.060e-09    -8.930    -8.975    -0.044     40.34
+   CaHSO4+         1.681e-11   1.519e-11   -10.774   -10.819    -0.044     (0)  
 
 ------------------------------Saturation indices-------------------------------
 
@@ -684,14 +682,14 @@ 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
-  Hexahydrite      -5.40     -6.97   -1.57  MgSO4:6H2O
-  Kieserite        -5.80     -6.97   -1.16  MgSO4:H2O
+  Halite           -9.45     -7.88    1.57  NaCl
+  Hexahydrite      -5.40     -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
   Sulfur         -106.03   -101.15    4.88  S
@@ -942,19 +940,19 @@ 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
-Dolomite          0.00   -17.08    -17.08    1.569e+00   1.569e+00   3.047e-07
+Calcite          -0.01    -8.49     -8.48    0.000e+00           0   0.000e+00
+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
-	  1.219e-02  sigma, C/m²
-	  4.736e-02  psi, V
-	 -1.843e+00  -F*psi/RT
-	  1.583e-01  exp(-F*psi/RT)
+	  2.452e-03  Surface charge, eq
+	  1.314e-02  sigma, C/m²
+	  5.022e-02  psi, V
+	 -1.955e+00  -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 +962,12 @@ Surf
 	                                   Mole                     Log
 	Species               Moles    Fraction    Molality    Molality
 
-	SurfOH            4.969e-02       0.710   4.969e-02      -1.304
-	SurfOH2+          1.374e-02       0.196   1.374e-02      -1.862
-	SurfO-            4.117e-03       0.059   4.117e-03      -2.385
-	SurfOHAsO4-3      2.448e-03       0.035   2.448e-03      -2.611
-	SurfHAsO4-        4.191e-06       0.000   4.191e-06      -5.378
-	SurfH2AsO4        3.750e-08       0.000   3.750e-08      -7.426
+	SurfOH            5.085e-02       0.726   5.086e-02      -1.294
+	SurfOH2+          1.263e-02       0.180   1.263e-02      -1.899
+	SurfO-            4.692e-03       0.067   4.693e-03      -2.329
+	SurfOHAsO4-3      1.826e-03       0.026   1.826e-03      -2.738
+	SurfHAsO4-        2.521e-06       0.000   2.521e-06      -5.598
+	SurfH2AsO4        2.025e-08       0.000   2.025e-08      -7.694
 
 -----------------------------Exchange composition------------------------------
 
@@ -978,124 +976,123 @@ 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
-	MgX2              1.616e-01   3.232e-01   3.232e-01    -0.168
-	NaX               9.585e-04   9.585e-04   9.585e-04    -0.043
+	CaX2              3.368e-01   6.735e-01   6.735e-01    -0.171
+	MgX2              1.628e-01   3.255e-01   3.255e-01    -0.168
+	NaX               9.536e-04   9.536e-04   9.536e-04    -0.043
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	As                3.503e-10   3.503e-10
-	C                 7.132e-03   7.131e-03
-	Ca                1.862e-03   1.861e-03
+	As                1.837e-10   1.837e-10
+	C                 7.050e-03   7.050e-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
-                                       pe  =  13.574      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 588
-                          Density (g/cm³)  =   0.99747
+                                       pH  =   7.046      Charge balance
+                                       pe  =  13.576      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 602
+                          Density (g/cm³)  =   0.99746
                                Volume (L)  =   1.00305
-                        Viscosity (mPa s)  =   0.89326
+                        Viscosity (mPa s)  =   0.89550
                         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 CO2 (mol/kg)  =   7.132e-03
+                 Total alkalinity (eq/kg)  =   5.987e-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
-   H+              9.797e-08   8.960e-08    -7.009    -7.048    -0.039      0.00
+   OH-             1.248e-07   1.125e-07    -6.904    -6.949    -0.045     -4.04
+   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
-   HAsO4-2         2.186e-10   1.456e-10    -9.660    -9.837    -0.177     (0)  
-   H2AsO4-         1.317e-10   1.190e-10    -9.880    -9.925    -0.044     (0)  
-   AsO4-3          1.282e-14   5.138e-15   -13.892   -14.289    -0.397     (0)  
-   H3AsO4          1.848e-15   1.852e-15   -14.733   -14.732     0.001     (0)  
+As            1.837e-10
+   HAsO4-2         1.145e-10   7.625e-11    -9.941   -10.118    -0.177     (0)  
+   H2AsO4-         6.923e-11   6.254e-11   -10.160   -10.204    -0.044     (0)  
+   AsO4-3          6.692e-15   2.681e-15   -14.174   -14.572    -0.397     (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
-   HCO3-           5.894e-03   5.343e-03    -2.230    -2.272    -0.043     24.65
-   CO2             1.075e-03   1.076e-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+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
-   CO3-2           4.143e-06   2.797e-06    -5.383    -5.553    -0.171     -3.79
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
-   (CO2)2          2.122e-08   2.127e-08    -7.673    -7.672     0.001     68.87
-Ca            1.862e-03
-   Ca+2            1.742e-03   1.175e-03    -2.759    -2.930    -0.171    -17.93
-   CaHCO3+         8.825e-05   8.012e-05    -4.054    -4.096    -0.042      9.72
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
-   CaCO3           5.510e-06   5.522e-06    -5.259    -5.258     0.001    -14.60
-   CaOH+           2.410e-09   2.177e-09    -8.618    -8.662    -0.044     (0)  
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+C(4)          7.050e-03
+   HCO3-           5.873e-03   5.324e-03    -2.231    -2.274    -0.043     24.65
+   CO2             1.075e-03   1.077e-03    -2.969    -2.968     0.001     34.43
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
+   CO3-2           4.113e-06   2.776e-06    -5.386    -5.557    -0.171     -3.67
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
+   (CO2)2          2.123e-08   2.128e-08    -7.673    -7.672     0.001     68.87
+Ca            1.803e-03
+   Ca+2            1.746e-03   1.178e-03    -2.758    -2.929    -0.171    -17.93
+   CaHCO3+         2.664e-05   2.418e-05    -4.574    -4.616    -0.042    122.69
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
+   CaCO3           5.481e-06   5.493e-06    -5.261    -5.260     0.001    -14.60
+   CaOH+           2.405e-09   2.173e-09    -8.619    -8.663    -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+2            1.321e-03   8.965e-04    -2.879    -3.047    -0.168    -21.62
-   MgHCO3+         6.207e-05   5.604e-05    -4.207    -4.251    -0.044      5.53
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
-   MgCO3           2.387e-06   2.392e-06    -5.622    -5.621     0.001    -17.09
-   MgOH+           3.996e-08   3.632e-08    -7.398    -7.440    -0.041     (0)  
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
+Mg            1.431e-03
+   Mg+2            1.337e-03   9.078e-04    -2.874    -3.042    -0.168    -21.62
+   MgHCO3+         6.263e-05   5.655e-05    -4.203    -4.248    -0.044      5.53
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
+   MgCO3           2.400e-06   2.405e-06    -5.620    -5.619     0.001    -17.09
+   MgOH+           4.031e-08   3.664e-08    -7.395    -7.436    -0.041     (0)  
+   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
-   NaHCO3          3.930e-07   3.951e-07    -6.406    -6.403     0.002     28.00
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
-   NaOH            1.246e-21   1.249e-21   -20.904   -20.903     0.001     (0)  
+   Na+             1.220e-04   1.103e-04    -3.914    -3.957    -0.043     -1.38
+   NaHCO3          5.093e-07   5.116e-07    -6.293    -6.291     0.002     31.73
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
 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
-   S-2             0.000e+00   0.000e+00  -147.987  -148.160    -0.173     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -286.070  -286.069     0.001     30.09
+   H2S             0.000e+00   0.000e+00  -142.394  -142.393     0.001     36.27
+   S-2             0.000e+00   0.000e+00  -147.988  -148.161    -0.173     (0)  
+   (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
-   MgSO4           2.843e-05   2.856e-05    -4.546    -4.544     0.002     -0.83
-   CaSO4           2.537e-05   2.543e-05    -4.596    -4.595     0.001      7.50
-   NaSO4-          5.899e-08   5.256e-08    -7.229    -7.279    -0.050     14.84
-   Mg(SO4)2-2      1.666e-08   1.144e-08    -7.778    -7.941    -0.163     38.49
-   HSO4-           1.173e-09   1.060e-09    -8.931    -8.975    -0.044     40.34
-   CaHSO4+         1.658e-11   1.498e-11   -10.780   -10.825    -0.044     (0)  
+   SO4-2           1.807e-04   1.214e-04    -3.743    -3.916    -0.173     17.83
+   MgSO4           2.872e-05   2.885e-05    -4.542    -4.540     0.002     -7.92
+   CaSO4           2.536e-05   2.542e-05    -4.596    -4.595     0.001      7.50
+   NaSO4-          2.404e-07   2.180e-07    -6.619    -6.662    -0.043    -15.24
+   Mg(SO4)2-2      1.678e-08   1.153e-08    -7.775    -7.938    -0.163      6.68
+   HSO4-           1.175e-09   1.061e-09    -8.930    -8.974    -0.044     40.34
+   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
-  Calcite          -0.00     -8.48   -8.48  CaCO3
+  Aragonite        -0.15     -8.49   -8.34  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
-  Hexahydrite      -5.40     -6.96   -1.57  MgSO4:6H2O
+  Halite           -9.45     -7.88    1.57  NaCl
+  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

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	  3.4327e-04	  2.4766e-04	  9.3588e-02	  1.4981e-03	  7.2249e+00	  2.4922e+00	
-           2	  2.8134e-05	  1.9155e-05	  2.3251e-02	  1.7865e-01	  8.6678e+00	  2.4920e+00	
-           3	  1.4944e-05	  9.4043e-06	  1.4415e-02	  1.1859e+00	  9.1722e+00	  2.4908e+00	
-           4	  1.3035e-05	  7.9897e-06	  1.2375e-02	  2.0059e+00	  9.3149e+00	  2.4888e+00	
-           5	  1.2625e-05	  7.6873e-06	  1.1591e-02	  2.3392e+00	  9.3565e+00	  2.4865e+00	
-           6	  1.2652e-05	  7.7097e-06	  1.1203e-02	  2.3871e+00	  9.3613e+00	  2.4841e+00	
-           7	  1.2855e-05	  7.8626e-06	  1.0972e-02	  2.3063e+00	  9.3510e+00	  2.4818e+00	
-           8	  1.3141e-05	  8.0776e-06	  1.0812e-02	  2.1765e+00	  9.3343e+00	  2.4796e+00	
-           9	  1.3473e-05	  8.3263e-06	  1.0686e-02	  2.0333e+00	  9.3149e+00	  2.4776e+00	
-          10	  1.3833e-05	  8.5963e-06	  1.0578e-02	  1.8915e+00	  9.2945e+00	  2.4757e+00	
-          11	  1.4214e-05	  8.8822e-06	  1.0481e-02	  1.7565e+00	  9.2738e+00	  2.4739e+00	
-          12	  1.4614e-05	  9.1817e-06	  1.0391e-02	  1.6301e+00	  9.2531e+00	  2.4723e+00	
-          13	  1.5031e-05	  9.4944e-06	  1.0306e-02	  1.5127e+00	  9.2325e+00	  2.4708e+00	
-          14	  1.5466e-05	  9.8202e-06	  1.0226e-02	  1.4036e+00	  9.2119e+00	  2.4694e+00	
-          15	  1.5919e-05	  1.0160e-05	  1.0151e-02	  1.3025e+00	  9.1915e+00	  2.4681e+00	
-          16	  1.6391e-05	  1.0514e-05	  1.0078e-02	  1.2086e+00	  9.1712e+00	  2.4669e+00	
-          17	  1.6884e-05	  1.0884e-05	  1.0009e-02	  1.1215e+00	  9.1510e+00	  2.4658e+00	
-          18	  1.7399e-05	  1.1270e-05	  9.9436e-03	  1.0406e+00	  9.1309e+00	  2.4647e+00	
-          19	  1.7937e-05	  1.1673e-05	  9.8806e-03	  9.6530e-01	  9.1108e+00	  2.4638e+00	
-          20	  1.8500e-05	  1.2095e-05	  9.8202e-03	  8.9530e-01	  9.0907e+00	  2.4629e+00	
-          21	  1.9088e-05	  1.2536e-05	  9.7623e-03	  8.3017e-01	  9.0707e+00	  2.4620e+00	
-          22	  1.9705e-05	  1.2999e-05	  9.7066e-03	  7.6955e-01	  9.0507e+00	  2.4613e+00	
-          23	  2.0352e-05	  1.3483e-05	  9.6531e-03	  7.1311e-01	  9.0306e+00	  2.4605e+00	
-          24	  2.1030e-05	  1.3992e-05	  9.6016e-03	  6.6055e-01	  9.0106e+00	  2.4599e+00	
-          25	  2.1742e-05	  1.4526e-05	  9.5519e-03	  6.1160e-01	  8.9904e+00	  2.4593e+00	
-          26	  2.2490e-05	  1.5086e-05	  9.5040e-03	  5.6601e-01	  8.9703e+00	  2.4587e+00	
-          27	  2.3276e-05	  1.5676e-05	  9.4577e-03	  5.2355e-01	  8.9501e+00	  2.4582e+00	
-          28	  2.4103e-05	  1.6296e-05	  9.4129e-03	  4.8400e-01	  8.9297e+00	  2.4577e+00	
-          29	  2.4975e-05	  1.6950e-05	  9.3695e-03	  4.4718e-01	  8.9094e+00	  2.4573e+00	
-          30	  2.5893e-05	  1.7638e-05	  9.3274e-03	  4.1289e-01	  8.8889e+00	  2.4568e+00	
-          31	  2.6861e-05	  1.8364e-05	  9.2866e-03	  3.8098e-01	  8.8683e+00	  2.4565e+00	
-          32	  2.7883e-05	  1.9130e-05	  9.2469e-03	  3.5129e-01	  8.8475e+00	  2.4561e+00	
-          33	  2.8962e-05	  1.9940e-05	  9.2083e-03	  3.2367e-01	  8.8267e+00	  2.4558e+00	
-          34	  3.0104e-05	  2.0795e-05	  9.1706e-03	  2.9799e-01	  8.8057e+00	  2.4555e+00	
-          35	  3.1311e-05	  2.1701e-05	  9.1338e-03	  2.7413e-01	  8.7845e+00	  2.4552e+00	
-          36	  3.2589e-05	  2.2659e-05	  9.0978e-03	  2.5196e-01	  8.7632e+00	  2.4550e+00	
-          37	  3.3944e-05	  2.3675e-05	  9.0625e-03	  2.3138e-01	  8.7417e+00	  2.4547e+00	
-          38	  3.5381e-05	  2.4752e-05	  9.0279e-03	  2.1228e-01	  8.7200e+00	  2.4545e+00	
-          39	  3.6906e-05	  2.5896e-05	  8.9938e-03	  1.9457e-01	  8.6982e+00	  2.4543e+00	
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-          43	  4.4039e-05	  3.1245e-05	  8.8616e-03	  1.3593e-01	  8.6085e+00	  2.4537e+00	
-          44	  4.6123e-05	  3.2808e-05	  8.8292e-03	  1.2393e-01	  8.5856e+00	  2.4536e+00	
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-          47	  5.3267e-05	  3.8165e-05	  8.7317e-03	  9.3246e-02	  8.5150e+00	  2.4533e+00	
-          48	  5.5988e-05	  4.0205e-05	  8.6989e-03	  8.4599e-02	  8.4910e+00	  2.4532e+00	
-          49	  5.8905e-05	  4.2392e-05	  8.6657e-03	  7.6655e-02	  8.4666e+00	  2.4531e+00	
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-          67	  1.7646e-04	  1.3055e-04	  7.8163e-03	  1.0206e-02	  7.9700e+00	  2.4525e+00	
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-          79	  4.3735e-04	  3.2620e-04	  6.4126e-03	  2.2861e-03	  7.5903e+00	  2.4525e+00	
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+          75	  3.0619e-04	  2.3759e-04	  6.9737e-03	  1.9790e-03	  7.7214e+00	  1.8289e+00	
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+          78	  3.8711e-04	  3.0069e-04	  6.5431e-03	  1.3636e-03	  7.6254e+00	  1.8289e+00	
+          79	  4.1854e-04	  3.2518e-04	  6.3799e-03	  1.2085e-03	  7.5938e+00	  1.8289e+00	
+          80	  4.5223e-04	  3.5158e-04	  6.2066e-03	  1.0736e-03	  7.5627e+00	  1.8289e+00	
+          81	  4.8765e-04	  3.8060e-04	  6.0223e-03	  9.5591e-04	  7.5319e+00	  1.8289e+00	
+          82	  5.2542e-04	  4.1158e-04	  5.8285e-03	  8.5381e-04	  7.5017e+00	  1.8289e+00	
+          83	  5.6547e-04	  4.4448e-04	  5.6253e-03	  7.6535e-04	  7.4722e+00	  1.8289e+00	
+          84	  6.0773e-04	  4.7922e-04	  5.4134e-03	  6.8877e-04	  7.4435e+00	  1.8289e+00	
+          85	  6.5205e-04	  5.1570e-04	  5.1935e-03	  6.2251e-04	  7.4157e+00	  1.8289e+00	
+          86	  6.9826e-04	  5.5377e-04	  4.9668e-03	  5.6518e-04	  7.3888e+00	  1.8289e+00	
+          87	  7.4613e-04	  5.9324e-04	  4.7345e-03	  5.1559e-04	  7.3631e+00	  1.8289e+00	
+          88	  7.9538e-04	  6.3387e-04	  4.4979e-03	  4.7268e-04	  7.3385e+00	  1.8289e+00	
+          89	  8.4568e-04	  6.7540e-04	  4.2586e-03	  4.3553e-04	  7.3150e+00	  1.8289e+00	
+          90	  8.9670e-04	  7.1753e-04	  4.0183e-03	  4.0336e-04	  7.2928e+00	  1.8289e+00	
+          91	  9.4805e-04	  7.5995e-04	  3.7788e-03	  3.7548e-04	  7.2719e+00	  1.8289e+00	
+          92	  9.9935e-04	  8.0234e-04	  3.5416e-03	  3.5130e-04	  7.2522e+00	  1.8289e+00	
+          93	  1.0502e-03	  8.4437e-04	  3.3084e-03	  3.3030e-04	  7.2338e+00	  1.8289e+00	
+          94	  1.1003e-03	  8.8573e-04	  3.0808e-03	  3.1206e-04	  7.2167e+00	  1.8289e+00	
+          95	  1.1492e-03	  9.2613e-04	  2.8602e-03	  2.9619e-04	  7.2008e+00	  1.8289e+00	
+          96	  1.1966e-03	  9.6531e-04	  2.6478e-03	  2.8237e-04	  7.1861e+00	  1.8289e+00	
+          97	  1.2423e-03	  1.0030e-03	  2.4445e-03	  2.7032e-04	  7.1726e+00	  1.8289e+00	
+          98	  1.2860e-03	  1.0391e-03	  2.2513e-03	  2.5980e-04	  7.1602e+00	  1.8289e+00	
+          99	  1.3276e-03	  1.0734e-03	  2.0686e-03	  2.5061e-04	  7.1488e+00	  1.8289e+00	
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+         105	  1.5280e-03	  1.2380e-03	  1.2031e-03	  2.1502e-04	  7.0993e+00	  1.8289e+00	
+         106	  1.5533e-03	  1.2586e-03	  1.0956e-03	  2.1134e-04	  7.0936e+00	  1.8289e+00	
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+         113	  1.6779e-03	  1.3592e-03	  5.7333e-04	  1.9531e-04	  7.0671e+00	  1.8289e+00	
+         114	  1.6896e-03	  1.3685e-03	  5.2489e-04	  1.9396e-04	  7.0648e+00	  1.8289e+00	
+         115	  1.7002e-03	  1.3768e-03	  4.8141e-04	  1.9277e-04	  7.0627e+00	  1.8289e+00	
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+         117	  1.7182e-03	  1.3909e-03	  4.0755e-04	  1.9079e-04	  7.0591e+00	  1.8289e+00	
+         118	  1.7259e-03	  1.3968e-03	  3.7634e-04	  1.8996e-04	  7.0577e+00	  1.8289e+00	
+         119	  1.7328e-03	  1.4021e-03	  3.4845e-04	  1.8923e-04	  7.0563e+00	  1.8289e+00	
+         120	  1.7390e-03	  1.4068e-03	  3.2355e-04	  1.8859e-04	  7.0552e+00	  1.8289e+00	
+         121	  1.7445e-03	  1.4109e-03	  3.0134e-04	  1.8802e-04	  7.0541e+00	  1.8289e+00	
+         122	  1.7495e-03	  1.4146e-03	  2.8153e-04	  1.8751e-04	  7.0532e+00	  1.8289e+00	
+         123	  1.7540e-03	  1.4179e-03	  2.6388e-04	  1.8706e-04	  7.0524e+00	  1.8289e+00	
+         124	  1.7580e-03	  1.4207e-03	  2.4816e-04	  1.8667e-04	  7.0516e+00	  1.8289e+00	
+         125	  1.7616e-03	  1.4233e-03	  2.3417e-04	  1.8632e-04	  7.0510e+00	  1.8289e+00	
+         126	  1.7648e-03	  1.4255e-03	  2.2171e-04	  1.8600e-04	  7.0504e+00	  1.8289e+00	
+         127	  1.7677e-03	  1.4274e-03	  2.1064e-04	  1.8573e-04	  7.0499e+00	  1.8289e+00	
+         128	  1.7703e-03	  1.4292e-03	  2.0079e-04	  1.8549e-04	  7.0494e+00	  1.8289e+00	
+         129	  1.7727e-03	  1.4307e-03	  1.9203e-04	  1.8527e-04	  7.0490e+00	  1.8289e+00	
+         130	  1.7748e-03	  1.4320e-03	  1.8425e-04	  1.8508e-04	  7.0487e+00	  1.8289e+00	
+         131	  1.7767e-03	  1.4331e-03	  1.7733e-04	  1.8491e-04	  7.0484e+00	  1.8289e+00	
+         132	  1.7784e-03	  1.4341e-03	  1.7119e-04	  1.8476e-04	  7.0481e+00	  1.8289e+00	
+         133	  1.7799e-03	  1.4349e-03	  1.6574e-04	  1.8463e-04	  7.0478e+00	  1.8289e+00	
+         134	  1.7813e-03	  1.4357e-03	  1.6089e-04	  1.8451e-04	  7.0476e+00	  1.8289e+00	
+         135	  1.7826e-03	  1.4363e-03	  1.5659e-04	  1.8441e-04	  7.0474e+00	  1.8289e+00	
+         136	  1.7838e-03	  1.4368e-03	  1.5277e-04	  1.8432e-04	  7.0473e+00	  1.8289e+00	
+         137	  1.7848e-03	  1.4373e-03	  1.4938e-04	  1.8424e-04	  7.0471e+00	  1.8289e+00	
+         138	  1.7858e-03	  1.4376e-03	  1.4637e-04	  1.8417e-04	  7.0470e+00	  1.8289e+00	
+         139	  1.7866e-03	  1.4379e-03	  1.4370e-04	  1.8411e-04	  7.0468e+00	  1.8289e+00	
+         140	  1.7874e-03	  1.4382e-03	  1.4133e-04	  1.8405e-04	  7.0467e+00	  1.8289e+00	
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+         147	  1.7915e-03	  1.4388e-03	  1.3075e-04	  1.8381e-04	  7.0463e+00	  1.8289e+00	
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+         149	  1.7924e-03	  1.4387e-03	  1.2903e-04	  1.8377e-04	  7.0462e+00	  1.8289e+00	
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+         155	  1.7944e-03	  1.4381e-03	  1.2578e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
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+         157	  1.7950e-03	  1.4378e-03	  1.2512e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         158	  1.7953e-03	  1.4377e-03	  1.2484e-04	  1.8369e-04	  7.0461e+00	  1.8289e+00	
+         159	  1.7955e-03	  1.4376e-03	  1.2460e-04	  1.8369e-04	  7.0461e+00	  1.8289e+00	
+         160	  1.7958e-03	  1.4374e-03	  1.2438e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         161	  1.7960e-03	  1.4372e-03	  1.2419e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         162	  1.7963e-03	  1.4371e-03	  1.2402e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         163	  1.7965e-03	  1.4369e-03	  1.2387e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         164	  1.7967e-03	  1.4368e-03	  1.2374e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         165	  1.7970e-03	  1.4366e-03	  1.2362e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         166	  1.7972e-03	  1.4364e-03	  1.2351e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         167	  1.7974e-03	  1.4363e-03	  1.2342e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         168	  1.7976e-03	  1.4361e-03	  1.2334e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         169	  1.7978e-03	  1.4359e-03	  1.2326e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         170	  1.7980e-03	  1.4358e-03	  1.2320e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         171	  1.7982e-03	  1.4356e-03	  1.2314e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         172	  1.7984e-03	  1.4354e-03	  1.2309e-04	  1.8368e-04	  7.0460e+00	  1.8289e+00	
+         173	  1.7986e-03	  1.4353e-03	  1.2304e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
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+         175	  1.7990e-03	  1.4349e-03	  1.2297e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         176	  1.7992e-03	  1.4348e-03	  1.2294e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         177	  1.7993e-03	  1.4346e-03	  1.2291e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         178	  1.7995e-03	  1.4344e-03	  1.2288e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         179	  1.7997e-03	  1.4343e-03	  1.2286e-04	  1.8369e-04	  7.0460e+00	  1.8289e+00	
+         180	  1.7999e-03	  1.4341e-03	  1.2284e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         181	  1.8001e-03	  1.4339e-03	  1.2282e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         182	  1.8002e-03	  1.4338e-03	  1.2281e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         183	  1.8004e-03	  1.4336e-03	  1.2279e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         184	  1.8006e-03	  1.4335e-03	  1.2278e-04	  1.8370e-04	  7.0461e+00	  1.8289e+00	
+         185	  1.8008e-03	  1.4333e-03	  1.2277e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         186	  1.8009e-03	  1.4331e-03	  1.2276e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         187	  1.8011e-03	  1.4330e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         188	  1.8013e-03	  1.4328e-03	  1.2275e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         189	  1.8014e-03	  1.4327e-03	  1.2274e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         190	  1.8016e-03	  1.4325e-03	  1.2273e-04	  1.8371e-04	  7.0461e+00	  1.8289e+00	
+         191	  1.8018e-03	  1.4324e-03	  1.2273e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         192	  1.8019e-03	  1.4322e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         193	  1.8021e-03	  1.4321e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         194	  1.8022e-03	  1.4319e-03	  1.2272e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         195	  1.8024e-03	  1.4318e-03	  1.2271e-04	  1.8372e-04	  7.0461e+00	  1.8289e+00	
+         196	  1.8025e-03	  1.4316e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         197	  1.8027e-03	  1.4315e-03	  1.2271e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         198	  1.8028e-03	  1.4313e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         199	  1.8030e-03	  1.4312e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	
+         200	  1.8032e-03	  1.4310e-03	  1.2270e-04	  1.8373e-04	  7.0461e+00	  1.8289e+00	

phreeqc3-examples/ex16.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -78,19 +80,19 @@ 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)  =   0.89070
                         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 CO2 (mol/kg)  =   7.825e-04
+                    Total carbon (mol/kg)  =   7.828e-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 +104,55 @@ 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
-   CO2             4.540e-04   4.540e-04    -3.343    -3.343     0.000     34.43
-   HCO3-           3.281e-04   3.200e-04    -3.484    -3.495    -0.011     24.54
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   MgHCO3+         1.003e-07   9.779e-08    -6.999    -7.010    -0.011      5.47
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
-   CO3-2           2.628e-08   2.379e-08    -7.580    -7.624    -0.043     -4.11
-   (CO2)2          3.783e-09   3.783e-09    -8.422    -8.422     0.000     68.87
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+C(4)          7.828e-04
+   CO2             4.542e-04   4.543e-04    -3.343    -3.343     0.000     34.43
+   HCO3-           3.283e-04   3.202e-04    -3.484    -3.495    -0.011     24.57
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
+   CO3-2           2.629e-08   2.380e-08    -7.580    -7.623    -0.043     -3.97
+   KHCO3           3.904e-09   3.904e-09    -8.408    -8.408     0.000     41.03
+   (CO2)2          3.787e-09   3.788e-09    -8.422    -8.422     0.000     68.87
+   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
-   CaHCO3+         2.940e-07   2.868e-07    -6.532    -6.542    -0.011      9.66
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
-   CaCO3           2.806e-09   2.807e-09    -8.552    -8.552     0.000    -14.60
-   CaOH+           1.894e-11   1.847e-11   -10.723   -10.733    -0.011     (0)  
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   Ca+2            7.780e-05   7.042e-05    -4.109    -4.152    -0.043    -18.17
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
+   CaHCO3+         8.916e-08   8.698e-08    -7.050    -7.061    -0.011    122.63
+   CaCO3           2.815e-09   2.815e-09    -8.550    -8.550     0.000    -14.60
+   CaOH+           1.899e-11   1.852e-11   -10.721   -10.732    -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
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
+   K+              2.799e-05   2.730e-05    -4.553    -4.564    -0.011      9.00
+   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
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
-   MgCO3           5.927e-10   5.927e-10    -9.227    -9.227     0.000    -17.09
+   MgHCO3+         1.003e-07   9.784e-08    -6.999    -7.009    -0.011      5.47
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
+   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
-   NaHCO3          2.795e-08   2.796e-08    -7.554    -7.554     0.000     28.00
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
-   NaOH            2.096e-22   2.096e-22   -21.679   -21.679     0.000     (0)  
+   Na+             1.339e-04   1.306e-04    -3.873    -3.884    -0.011     -1.49
+   NaHCO3          3.643e-08   3.643e-08    -7.439    -7.438     0.000     31.73
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
 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
-   CaSO4           1.110e-07   1.110e-07    -6.955    -6.955     0.000      7.50
-   MgSO4           6.076e-08   6.077e-08    -7.216    -7.216     0.000     -0.83
-   NaSO4-          4.656e-09   4.537e-09    -8.332    -8.343    -0.011     14.50
-   KSO4-           9.153e-10   8.919e-10    -9.038    -9.050    -0.011     17.32
-   HSO4-           5.592e-10   5.453e-10    -9.252    -9.263    -0.011     40.27
-   Mg(SO4)2-2      1.963e-12   1.779e-12   -11.707   -11.750    -0.043     33.91
-   CaHSO4+         4.721e-13   4.604e-13   -12.326   -12.337    -0.011     (0)  
+   SO4-2           9.805e-06   8.872e-06    -5.009    -5.052    -0.043     15.25
+   CaSO4           1.111e-07   1.111e-07    -6.954    -6.954     0.000      7.50
+   MgSO4           6.065e-08   6.066e-08    -7.217    -7.217     0.000     -7.92
+   NaSO4-          1.934e-08   1.887e-08    -7.713    -7.724    -0.011    -22.22
+   KSO4-           3.777e-09   3.685e-09    -8.423    -8.434    -0.011     14.13
+   HSO4-           5.581e-10   5.443e-10    -9.253    -9.264    -0.011     40.27
+   Mg(SO4)2-2      1.956e-12   1.773e-12   -11.709   -11.751    -0.043     -8.04
+   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
-  Kieserite        -8.47     -9.63   -1.16  MgSO4:H2O
+  Hexahydrite      -8.07     -9.64   -1.57  MgSO4:6H2O
+  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)  =   0.89116
                         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 CO2 (mol/kg)  =   1.199e-03
+                    Total carbon (mol/kg)  =   1.200e-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 +231,81 @@ 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
-   HCO3-           8.907e-04   8.558e-04    -3.050    -3.068    -0.017     24.56
-   CO2             3.049e-04   3.050e-04    -3.516    -3.516     0.000     34.43
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
-   CO3-2           2.972e-07   2.532e-07    -6.527    -6.596    -0.069     -4.05
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
-   (CO2)2          1.707e-09   1.707e-09    -8.768    -8.768     0.000     68.87
+C(4)          1.200e-03
+   HCO3-           8.924e-04   8.574e-04    -3.049    -3.067    -0.017     24.58
+   CO2             3.055e-04   3.055e-04    -3.515    -3.515     0.000     34.43
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   CO3-2           2.978e-07   2.537e-07    -6.526    -6.596    -0.070     -3.92
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
+   KHCO3           1.470e-08   1.470e-08    -7.833    -7.833     0.000     41.03
+   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
-   CaHCO3+         2.484e-06   2.388e-06    -5.605    -5.622    -0.017      9.68
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
-   CaCO3           9.300e-08   9.302e-08    -7.032    -7.031     0.000    -14.60
-   CaOH+           2.385e-10   2.290e-10    -9.623    -9.640    -0.018     (0)  
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   Ca+2            2.584e-04   2.201e-04    -3.588    -3.657    -0.070    -18.13
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
+   CaHCO3+         7.574e-07   7.279e-07    -6.121    -6.138    -0.017    122.64
+   CaCO3           9.377e-08   9.380e-08    -7.028    -7.028     0.000    -14.60
+   CaOH+           2.400e-10   2.305e-10    -9.620    -9.637    -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
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
+   K+              3.998e-05   3.838e-05    -4.398    -4.416    -0.018      9.01
+   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
-   MgHCO3+         6.230e-07   5.982e-07    -6.205    -6.223    -0.018      5.48
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
-   MgCO3           1.443e-08   1.444e-08    -7.841    -7.841     0.000    -17.09
-   MgOH+           1.424e-09   1.369e-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+2            7.005e-05   5.973e-05    -4.155    -4.224    -0.069    -21.81
+   MgHCO3+         6.241e-07   5.992e-07    -6.205    -6.222    -0.018      5.48
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
+   MgCO3           1.446e-08   1.446e-08    -7.840    -7.840     0.000    -17.09
+   MgOH+           1.424e-09   1.368e-09    -8.847    -8.864    -0.017     (0)  
+   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
-   NaHCO3          1.422e-07   1.423e-07    -6.847    -6.847     0.000     28.00
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
-   NaOH            1.587e-21   1.588e-21   -20.799   -20.799     0.000     (0)  
+   Na+             2.588e-04   2.485e-04    -3.587    -3.605    -0.018     -1.47
+   NaHCO3          1.855e-07   1.856e-07    -6.732    -6.731     0.000     31.73
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
 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
-   CaSO4           7.901e-07   7.903e-07    -6.102    -6.102     0.000      7.50
-   MgSO4           3.177e-07   3.179e-07    -6.498    -6.498     0.000     -0.83
-   NaSO4-          2.060e-08   1.974e-08    -7.686    -7.705    -0.018     14.55
-   KSO4-           2.993e-09   2.869e-09    -8.524    -8.542    -0.018     18.43
-   HSO4-           3.262e-10   3.132e-10    -9.487    -9.504    -0.018     40.28
-   Mg(SO4)2-2      2.490e-11   2.128e-11   -10.604   -10.672    -0.068     35.32
-   CaHSO4+         8.575e-13   8.234e-13   -12.067   -12.084    -0.018     (0)  
+   SO4-2           2.380e-05   2.026e-05    -4.624    -4.693    -0.070     15.76
+   CaSO4           7.926e-07   7.928e-07    -6.101    -6.101     0.000      7.50
+   MgSO4           3.166e-07   3.168e-07    -6.499    -6.499     0.000     -7.92
+   NaSO4-          8.529e-08   8.195e-08    -7.069    -7.086    -0.017    -20.40
+   KSO4-           1.230e-08   1.183e-08    -7.910    -7.927    -0.017     14.15
+   HSO4-           3.251e-10   3.121e-10    -9.488    -9.506    -0.018     40.28
+   Mg(SO4)2-2      2.474e-11   2.114e-11   -10.607   -10.675    -0.068     -3.35
+   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
-  Arcanite        -11.64    -13.52   -1.88  K2SO4
-  Calcite          -1.78    -10.26   -8.48  CaCO3
+  Aragonite        -1.92    -10.25   -8.34  CaCO3
+  Arcanite        -11.65    -13.53   -1.88  K2SO4
+  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
-  Dolomite         -3.99    -21.08  -17.08  CaMg(CO3)2
+  CO2(g)           -2.05     -3.51   -1.47  CO2
+  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 +332,7 @@ 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 +351,7 @@ 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 +368,12 @@ 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)
-        Calcite      1.161e-04      1.007e-04      1.309e-04   CaCO3                      ( -3.30, -1.78)
+         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, -1.77)
         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 +394,7 @@ 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 +413,7 @@ 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 +430,11 @@ 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)
-        Calcite      1.028e-04      8.680e-05      1.182e-04   CaCO3                      ( -3.30, -1.78)
+         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, -1.77)
      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  (      ,      )

phreeqc3-examples/ex17.out

@@ -10,10 +10,12 @@ Reading data base.
 	SOLUTION_SPECIES
 	PHASES
 	PITZER
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@@ -90,10 +92,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29778
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -138,8 +140,8 @@ 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
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -212,14 +214,14 @@ Initial solution 2.	Composition during halite precipitation
 
                                        pH  =   5.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 189938
-                          Density (g/cm³)  =   1.27454
-                               Volume (L)  =   1.12971
-                        Viscosity (mPa s)  =   3.68619
+      Specific Conductance (µS/cm,  25°C)  = 150307
+                          Density (g/cm³)  =   1.27237
+                               Volume (L)  =   1.13163
+                        Viscosity (mPa s)  =   3.75254
                         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 +260,8 @@ 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
-   HSO4-           2.838e-06   2.282e-06    -5.547    -5.642    -0.095     42.44
+   SO4-2           8.986e-01   2.396e-03    -0.046    -2.621    -2.574     30.53
+   HSO4-           2.897e-06   2.329e-06    -5.538    -5.633    -0.095     42.44
 
 ------------------------------Saturation indices-------------------------------
 
@@ -324,7 +326,7 @@ 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

phreeqc3-examples/ex17b.out

@@ -10,10 +10,12 @@ Reading data base.
 	SOLUTION_SPECIES
 	PHASES
 	PITZER
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	END
 ------------------------------------
 Reading input data for simulation 1.
@@ -92,10 +94,10 @@ Initial solution 1.	Black Sea water
 
                                        pH  =   8.000    
                                        pe  =   4.000    
-      Specific Conductance (µS/cm,  25°C)  = 30482
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29778
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -140,8 +142,8 @@ 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
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -255,10 +257,10 @@ 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
-                          Density (g/cm³)  =   1.01090
-                               Volume (L)  =   1.00790
-                        Viscosity (mPa s)  =   0.92638
+      Specific Conductance (µS/cm,  25°C)  = 29778
+                          Density (g/cm³)  =   1.01091
+                               Volume (L)  =   1.00789
+                        Viscosity (mPa s)  =   0.92655
                         Activity of water  =   0.990
                  Ionic strength (mol/kgw)  =   3.751e-01
                        Mass of water (kg)  =   1.000e+00
@@ -303,8 +305,8 @@ 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
-   HSO4-           2.901e-09   1.985e-09    -8.537    -8.702    -0.165     40.79
+   SO4-2           1.527e-02   2.084e-03    -1.816    -2.681    -0.865     17.45
+   HSO4-           2.961e-09   2.026e-09    -8.529    -8.693    -0.165     40.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -414,10 +416,10 @@ 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
-                          Density (g/cm³)  =   1.03526
+      Specific Conductance (µS/cm,  25°C)  = 73067
+                          Density (g/cm³)  =   1.03527
                                Volume (L)  =   0.35767
-                        Viscosity (mPa s)  =   0.99317
+                        Viscosity (mPa s)  =   0.99366
                         Activity of water  =   0.972
                  Ionic strength (mol/kgw)  =   1.065e+00
                        Mass of water (kg)  =   3.514e-01
@@ -445,7 +447,7 @@ 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 +464,8 @@ 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
-   HSO4-           5.845e-09   3.572e-09    -8.233    -8.447    -0.214     41.13
+   SO4-2           4.345e-02   2.642e-03    -1.362    -2.578    -1.216     19.50
+   HSO4-           5.966e-09   3.646e-09    -8.224    -8.438    -0.214     41.13
 
 ------------------------------Saturation indices-------------------------------
 
@@ -573,10 +575,10 @@ 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
-                          Density (g/cm³)  =   1.04463
+      Specific Conductance (µS/cm,  25°C)  = 88040
+                          Density (g/cm³)  =   1.04464
                                Volume (L)  =   0.28547
-                        Viscosity (mPa s)  =   1.02147
+                        Viscosity (mPa s)  =   1.02207
                         Activity of water  =   0.965
                  Ionic strength (mol/kgw)  =   1.340e+00
                        Mass of water (kg)  =   2.794e-01
@@ -621,8 +623,8 @@ 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
-   HSO4-           6.924e-09   4.119e-09    -8.160    -8.385    -0.226     41.22
+   SO4-2           5.466e-02   2.683e-03    -1.262    -2.571    -1.309     20.11
+   HSO4-           7.066e-09   4.204e-09    -8.151    -8.376    -0.226     41.22
 
 ------------------------------Saturation indices-------------------------------
 
@@ -732,10 +734,10 @@ 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
-                          Density (g/cm³)  =   1.06017
+      Specific Conductance (µS/cm,  25°C)  = 111026
+                          Density (g/cm³)  =   1.06016
                                Volume (L)  =   0.21331
-                        Viscosity (mPa s)  =   1.07209
+                        Viscosity (mPa s)  =   1.07286
                         Activity of water  =   0.952
                  Ionic strength (mol/kgw)  =   1.805e+00
                        Mass of water (kg)  =   2.073e-01
@@ -765,7 +767,7 @@ 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 +782,8 @@ 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
-   HSO4-           8.654e-09   4.964e-09    -8.063    -8.304    -0.241     41.36
+   SO4-2           7.367e-02   2.673e-03    -1.133    -2.573    -1.440     21.01
+   HSO4-           8.832e-09   5.066e-09    -8.054    -8.295    -0.241     41.36
 
 ------------------------------Saturation indices-------------------------------
 
@@ -891,10 +893,10 @@ 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
-                          Density (g/cm³)  =   1.09024
-                               Volume (L)  =   0.14119
-                        Viscosity (mPa s)  =   1.18521
+      Specific Conductance (µS/cm,  25°C)  = 149908
+                          Density (g/cm³)  =   1.09018
+                               Volume (L)  =   0.14120
+                        Viscosity (mPa s)  =   1.18620
                         Activity of water  =   0.923
                  Ionic strength (mol/kgw)  =   2.742e+00
                        Mass of water (kg)  =   1.352e-01
@@ -924,7 +926,7 @@ 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 +941,8 @@ 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
-   HSO4-           1.074e-08   5.820e-09    -7.969    -8.235    -0.266     41.57
+   SO4-2           1.067e-01   2.402e-03    -0.972    -2.619    -1.648     22.52
+   HSO4-           1.096e-08   5.940e-09    -7.960    -8.226    -0.266     41.57
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1050,10 +1052,10 @@ 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
-                          Density (g/cm³)  =   1.10245
-                               Volume (L)  =   0.12316
-                        Viscosity (mPa s)  =   1.23782
+      Specific Conductance (µS/cm,  25°C)  = 163840
+                          Density (g/cm³)  =   1.10237
+                               Volume (L)  =   0.12317
+                        Viscosity (mPa s)  =   1.23888
                         Activity of water  =   0.909
                  Ionic strength (mol/kgw)  =   3.136e+00
                        Mass of water (kg)  =   1.172e-01
@@ -1098,8 +1100,8 @@ 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
-   HSO4-           1.060e-08   5.624e-09    -7.975    -8.250    -0.275     41.65
+   SO4-2           1.162e-01   2.210e-03    -0.935    -2.656    -1.721     23.07
+   HSO4-           1.081e-08   5.739e-09    -7.966    -8.241    -0.275     41.65
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1209,10 +1211,10 @@ 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
-                          Density (g/cm³)  =   1.11861
-                               Volume (L)  =   0.10514
-                        Viscosity (mPa s)  =   1.31475
+      Specific Conductance (µS/cm,  25°C)  = 180084
+                          Density (g/cm³)  =   1.11850
+                               Volume (L)  =   0.10515
+                        Viscosity (mPa s)  =   1.31587
                         Activity of water  =   0.890
                  Ionic strength (mol/kgw)  =   3.673e+00
                        Mass of water (kg)  =   9.912e-02
@@ -1240,9 +1242,9 @@ 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 +1259,8 @@ 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
-   HSO4-           1.044e-08   5.390e-09    -7.981    -8.268    -0.287     41.74
+   SO4-2           1.287e-01   1.987e-03    -0.891    -2.702    -1.811     23.77
+   HSO4-           1.065e-08   5.501e-09    -7.973    -8.260    -0.287     41.74
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1368,10 +1370,10 @@ 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
-                          Density (g/cm³)  =   1.14104
-                               Volume (L)  =   0.08715
-                        Viscosity (mPa s)  =   1.43745
+      Specific Conductance (µS/cm,  25°C)  = 198480
+                          Density (g/cm³)  =   1.14090
+                               Volume (L)  =   0.08716
+                        Viscosity (mPa s)  =   1.43861
                         Activity of water  =   0.861
                  Ionic strength (mol/kgw)  =   4.446e+00
                        Mass of water (kg)  =   8.107e-02
@@ -1416,8 +1418,8 @@ 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
-   HSO4-           1.028e-08   5.113e-09    -7.988    -8.291    -0.303     41.85
+   SO4-2           1.463e-01   1.730e-03    -0.835    -2.762    -1.927     24.69
+   HSO4-           1.049e-08   5.218e-09    -7.979    -8.282    -0.303     41.85
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1527,10 +1529,10 @@ 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
-                          Density (g/cm³)  =   1.17441
-                               Volume (L)  =   0.06920
-                        Viscosity (mPa s)  =   1.66148
+      Specific Conductance (µS/cm,  25°C)  = 217055
+                          Density (g/cm³)  =   1.17419
+                               Volume (L)  =   0.06922
+                        Viscosity (mPa s)  =   1.66275
                         Activity of water  =   0.811
                  Ionic strength (mol/kgw)  =   5.663e+00
                        Mass of water (kg)  =   6.302e-02
@@ -1575,8 +1577,8 @@ 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
-   HSO4-           1.023e-08   4.788e-09    -7.990    -8.320    -0.330     42.00
+   SO4-2           1.742e-01   1.429e-03    -0.759    -2.845    -2.086     25.99
+   HSO4-           1.044e-08   4.886e-09    -7.981    -8.311    -0.330     42.00
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1686,10 +1688,10 @@ 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
-                          Density (g/cm³)  =   1.21449
-                               Volume (L)  =   0.05087
-                        Viscosity (mPa s)  =   2.02761
+      Specific Conductance (µS/cm,  25°C)  = 226285
+                          Density (g/cm³)  =   1.21418
+                               Volume (L)  =   0.05088
+                        Viscosity (mPa s)  =   2.03044
                         Activity of water  =   0.739
                  Ionic strength (mol/kgw)  =   7.301e+00
                        Mass of water (kg)  =   4.504e-02
@@ -1734,8 +1736,8 @@ 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
-   HSO4-           9.651e-09   4.224e-09    -8.015    -8.374    -0.359     42.17
+   SO4-2           1.916e-01   1.013e-03    -0.718    -2.994    -2.277     27.52
+   HSO4-           9.849e-09   4.310e-09    -8.007    -8.365    -0.359     42.17
 
 ------------------------------Saturation indices-------------------------------
 
@@ -1845,10 +1847,10 @@ 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
-                          Density (g/cm³)  =   1.22037
-                               Volume (L)  =   0.03049
-                        Viscosity (mPa s)  =   2.19147
+      Specific Conductance (µS/cm,  25°C)  = 214294
+                          Density (g/cm³)  =   1.21997
+                               Volume (L)  =   0.03050
+                        Viscosity (mPa s)  =   2.19748
                         Activity of water  =   0.729
                  Ionic strength (mol/kgw)  =   7.901e+00
                        Mass of water (kg)  =   2.709e-02
@@ -1893,8 +1895,8 @@ 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
-   HSO4-           8.284e-09   4.332e-09    -8.082    -8.363    -0.281     42.22
+   SO4-2           2.312e-01   1.052e-03    -0.636    -2.978    -2.342     28.04
+   HSO4-           8.454e-09   4.421e-09    -8.073    -8.354    -0.281     42.22
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2004,10 +2006,10 @@ 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
-                          Density (g/cm³)  =   1.22383
-                               Volume (L)  =   0.02540
-                        Viscosity (mPa s)  =   2.29181
+      Specific Conductance (µS/cm,  25°C)  = 207974
+                          Density (g/cm³)  =   1.22336
+                               Volume (L)  =   0.02541
+                        Viscosity (mPa s)  =   2.29973
                         Activity of water  =   0.724
                  Ionic strength (mol/kgw)  =   8.219e+00
                        Mass of water (kg)  =   2.260e-02
@@ -2029,7 +2031,7 @@ 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 +2054,8 @@ 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
-   HSO4-           7.711e-09   4.394e-09    -8.113    -8.357    -0.244     42.24
+   SO4-2           2.554e-01   1.073e-03    -0.593    -2.969    -2.376     28.31
+   HSO4-           7.870e-09   4.484e-09    -8.104    -8.348    -0.244     42.24
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2139,7 +2141,7 @@ 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 +2165,10 @@ 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
-                          Density (g/cm³)  =   1.22975
-                               Volume (L)  =   0.02032
-                        Viscosity (mPa s)  =   2.47250
+      Specific Conductance (µS/cm,  25°C)  = 197917
+                          Density (g/cm³)  =   1.22919
+                               Volume (L)  =   0.02033
+                        Viscosity (mPa s)  =   2.48392
                         Activity of water  =   0.714
                  Ionic strength (mol/kgw)  =   8.723e+00
                        Mass of water (kg)  =   1.810e-02
@@ -2211,8 +2213,8 @@ 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
-   HSO4-           6.970e-09   4.496e-09    -8.157    -8.347    -0.190     42.28
+   SO4-2           2.985e-01   1.109e-03    -0.525    -2.955    -2.430     28.72
+   HSO4-           7.113e-09   4.588e-09    -8.148    -8.338    -0.190     42.28
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2233,7 +2235,7 @@ 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 +2324,10 @@ 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
-                          Density (g/cm³)  =   1.23728
-                               Volume (L)  =   0.01674
-                        Viscosity (mPa s)  =   2.71674
+      Specific Conductance (µS/cm,  25°C)  = 186274
+                          Density (g/cm³)  =   1.23656
+                               Volume (L)  =   0.01675
+                        Viscosity (mPa s)  =   2.73323
                         Activity of water  =   0.702
                  Ionic strength (mol/kgw)  =   9.307e+00
                        Mass of water (kg)  =   1.493e-02
@@ -2347,7 +2349,7 @@ 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 +2357,7 @@ 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 +2372,8 @@ 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
-   HSO4-           6.314e-09   4.618e-09    -8.200    -8.336    -0.136     42.32
+   SO4-2           3.561e-01   1.150e-03    -0.448    -2.939    -2.491     29.18
+   HSO4-           6.444e-09   4.713e-09    -8.191    -8.327    -0.136     42.32
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2457,7 +2459,7 @@ 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 +2483,10 @@ 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
-                          Density (g/cm³)  =   1.24041
-                               Volume (L)  =   0.01573
-                        Viscosity (mPa s)  =   2.82291
+      Specific Conductance (µS/cm,  25°C)  = 181746
+                          Density (g/cm³)  =   1.23961
+                               Volume (L)  =   0.01574
+                        Viscosity (mPa s)  =   2.84181
                         Activity of water  =   0.697
                  Ionic strength (mol/kgw)  =   9.534e+00
                        Mass of water (kg)  =   1.403e-02
@@ -2493,8 +2495,8 @@ 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
-                         Gamma iterations  =   6
+                               Iterations  =   9
+                         Gamma iterations  =   3
                       Osmotic coefficient  =   1.68139
                          Density of water  =   0.99704
                                   Total H  = 1.557491e+00
@@ -2529,8 +2531,8 @@ 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
-   HSO4-           6.104e-09   4.667e-09    -8.214    -8.331    -0.117     42.34
+   SO4-2           3.809e-01   1.167e-03    -0.419    -2.933    -2.514     29.36
+   HSO4-           6.229e-09   4.763e-09    -8.206    -8.322    -0.117     42.34
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2551,7 +2553,7 @@ 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 +2615,7 @@ 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 +2642,10 @@ 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
-                          Density (g/cm³)  =   1.24421
-                               Volume (L)  =   0.01471
-                        Viscosity (mPa s)  =   2.95651
+      Specific Conductance (µS/cm,  25°C)  = 176422
+                          Density (g/cm³)  =   1.24332
+                               Volume (L)  =   0.01472
+                        Viscosity (mPa s)  =   2.97868
                         Activity of water  =   0.691
                  Ionic strength (mol/kgw)  =   9.803e+00
                        Mass of water (kg)  =   1.313e-02
@@ -2686,10 +2688,10 @@ 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
-   HSO4-           5.883e-09   4.725e-09    -8.230    -8.326    -0.095     42.36
+   SO4-2           4.118e-01   1.186e-03    -0.385    -2.926    -2.541     29.56
+   HSO4-           6.004e-09   4.822e-09    -8.222    -8.317    -0.095     42.36
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2703,7 +2705,7 @@ 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 +2801,10 @@ 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
-                          Density (g/cm³)  =   1.24735
-                               Volume (L)  =   0.01368
-                        Viscosity (mPa s)  =   3.09874
+      Specific Conductance (µS/cm,  25°C)  = 170327
+                          Density (g/cm³)  =   1.24638
+                               Volume (L)  =   0.01369
+                        Viscosity (mPa s)  =   3.12380
                         Activity of water  =   0.686
                  Ionic strength (mol/kgw)  =   1.005e+01
                        Mass of water (kg)  =   1.221e-02
@@ -2811,8 +2813,8 @@ 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
-                         Gamma iterations  =   5
+                               Iterations  =   9
+                         Gamma iterations  =   3
                       Osmotic coefficient  =   1.75312
                          Density of water  =   0.99704
                                   Total H  = 1.355889e+00
@@ -2847,8 +2849,8 @@ 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
-   HSO4-           5.641e-09   4.763e-09    -8.249    -8.322    -0.074     42.37
+   SO4-2           4.419e-01   1.196e-03    -0.355    -2.922    -2.568     29.75
+   HSO4-           5.757e-09   4.861e-09    -8.240    -8.313    -0.074     42.37
 
 ------------------------------Saturation indices-------------------------------
 
@@ -2935,7 +2937,7 @@ 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 +2960,10 @@ 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
-                          Density (g/cm³)  =   1.25038
-                               Volume (L)  =   0.01263
-                        Viscosity (mPa s)  =   3.26247
+      Specific Conductance (µS/cm,  25°C)  = 163322
+                          Density (g/cm³)  =   1.24930
+                               Volume (L)  =   0.01264
+                        Viscosity (mPa s)  =   3.29053
                         Activity of water  =   0.680
                  Ionic strength (mol/kgw)  =   1.029e+01
                        Mass of water (kg)  =   1.130e-02
@@ -3006,8 +3008,8 @@ 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
-   HSO4-           5.377e-09   4.790e-09    -8.269    -8.320    -0.050     42.39
+   SO4-2           4.744e-01   1.200e-03    -0.324    -2.921    -2.597     29.93
+   HSO4-           5.488e-09   4.888e-09    -8.261    -8.311    -0.050     42.39
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3030,7 +3032,7 @@ 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 +3095,7 @@ 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 +3119,10 @@ 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
-                          Density (g/cm³)  =   1.25269
-                               Volume (L)  =   0.01200
-                        Viscosity (mPa s)  =   3.38595
+      Specific Conductance (µS/cm,  25°C)  = 158512
+                          Density (g/cm³)  =   1.25155
+                               Volume (L)  =   0.01201
+                        Viscosity (mPa s)  =   3.41663
                         Activity of water  =   0.676
                  Ionic strength (mol/kgw)  =   1.047e+01
                        Mass of water (kg)  =   1.075e-02
@@ -3165,8 +3167,8 @@ 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
-   HSO4-           5.210e-09   4.811e-09    -8.283    -8.318    -0.035     42.40
+   SO4-2           4.989e-01   1.203e-03    -0.302    -2.920    -2.618     30.06
+   HSO4-           5.318e-09   4.910e-09    -8.274    -8.309    -0.035     42.40
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3187,7 +3189,7 @@ 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 +3254,12 @@ 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 +3278,10 @@ 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
-                          Density (g/cm³)  =   1.25552
-                               Volume (L)  =   0.01138
-                        Viscosity (mPa s)  =   3.53535
+      Specific Conductance (µS/cm,  25°C)  = 153147
+                          Density (g/cm³)  =   1.25429
+                               Volume (L)  =   0.01139
+                        Viscosity (mPa s)  =   3.56962
                         Activity of water  =   0.672
                  Ionic strength (mol/kgw)  =   1.068e+01
                        Mass of water (kg)  =   1.020e-02
@@ -3324,8 +3326,8 @@ 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
-   HSO4-           5.038e-09   4.837e-09    -8.298    -8.315    -0.018     42.41
+   SO4-2           5.286e-01   1.207e-03    -0.277    -2.918    -2.641     30.21
+   HSO4-           5.141e-09   4.936e-09    -8.289    -8.307    -0.018     42.41
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3346,7 +3348,7 @@ 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 +3371,7 @@ 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 +3413,7 @@ 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 +3437,10 @@ 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
-                          Density (g/cm³)  =   1.25892
-                               Volume (L)  =   0.01080
-                        Viscosity (mPa s)  =   3.70710
+      Specific Conductance (µS/cm,  25°C)  = 147486
+                          Density (g/cm³)  =   1.25755
+                               Volume (L)  =   0.01081
+                        Viscosity (mPa s)  =   3.74624
                         Activity of water  =   0.667
                  Ionic strength (mol/kgw)  =   1.091e+01
                        Mass of water (kg)  =   9.689e-03
@@ -3447,7 +3449,7 @@ 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 +3462,7 @@ 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 +3470,23 @@ 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
-   HSO4-           4.875e-09   4.864e-09    -8.312    -8.313    -0.001     42.42
+   SO4-2           5.653e-01   1.220e-03    -0.248    -2.913    -2.666     30.38
+   HSO4-           4.975e-09   4.964e-09    -8.303    -8.304    -0.001     42.42
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3505,7 +3507,7 @@ 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 +3572,7 @@ 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 +3596,10 @@ 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
-                          Density (g/cm³)  =   1.26371
-                               Volume (L)  =   0.01018
-                        Viscosity (mPa s)  =   3.94431
+      Specific Conductance (µS/cm,  25°C)  = 140386
+                          Density (g/cm³)  =   1.26219
+                               Volume (L)  =   0.01020
+                        Viscosity (mPa s)  =   3.99168
                         Activity of water  =   0.660
                  Ionic strength (mol/kgw)  =   1.122e+01
                        Mass of water (kg)  =   9.142e-03
@@ -3619,7 +3621,7 @@ 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 +3644,8 @@ 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
-   HSO4-           4.695e-09   4.896e-09    -8.328    -8.310     0.018     42.44
+   SO4-2           6.200e-01   1.249e-03    -0.208    -2.903    -2.696     30.60
+   HSO4-           4.791e-09   4.997e-09    -8.320    -8.301     0.018     42.44
 
 ------------------------------Saturation indices-------------------------------
 
@@ -3664,7 +3666,7 @@ 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 +3755,10 @@ 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
-                          Density (g/cm³)  =   1.26978
-                               Volume (L)  =   0.00957
-                        Viscosity (mPa s)  =   4.24936
+      Specific Conductance (µS/cm,  25°C)  = 132282
+                          Density (g/cm³)  =   1.26804
+                               Volume (L)  =   0.00958
+                        Viscosity (mPa s)  =   4.30954
                         Activity of water  =   0.652
                  Ionic strength (mol/kgw)  =   1.158e+01
                        Mass of water (kg)  =   8.595e-03
@@ -3785,7 +3787,7 @@ 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 +3803,8 @@ 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
-   HSO4-           4.512e-09   4.934e-09    -8.346    -8.307     0.039     42.46
+   SO4-2           6.901e-01   1.284e-03    -0.161    -2.892    -2.730     30.86
+   HSO4-           4.605e-09   5.036e-09    -8.337    -8.298     0.039     42.46
 
 ------------------------------Saturation indices-------------------------------
 

phreeqc3-examples/ex18.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -117,18 +119,18 @@ 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)  =   1.31401
                         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
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.24
+                  Electrical balance (eq)  =   1.077e-04
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   1.25
                                Iterations  =   8
                                   Total H  = 1.110164e+02
                                   Total O  = 5.551946e+01
@@ -142,93 +144,94 @@ 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
-   CO2             2.971e-04   2.974e-04    -3.527    -3.527     0.000     33.66
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
-   CO3-2           5.766e-06   4.167e-06    -5.239    -5.380    -0.141     -6.29
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
-   (CO2)2          9.408e-10   9.423e-10    -9.026    -9.026     0.001     67.31
+   HCO3-           3.951e-03   3.642e-03    -2.403    -2.439    -0.035     22.89
+   CO2             2.987e-04   2.990e-04    -3.525    -3.524     0.000     33.66
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CO3-2           5.802e-06   4.190e-06    -5.236    -5.378    -0.141     -6.10
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
+   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
-   CaHCO3+         3.027e-05   2.794e-05    -4.519    -4.554    -0.035      8.96
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
-   CaCO3           4.730e-06   4.737e-06    -5.325    -5.324     0.001    -14.66
-   CaOH+           5.328e-09   4.901e-09    -8.273    -8.310    -0.036     (0)  
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
+   Ca+2            1.176e-03   8.486e-04    -2.930    -3.071    -0.142    -18.31
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
+   CaHCO3+         6.407e-06   5.913e-06    -5.193    -5.228    -0.035    121.93
+   CaCO3           4.848e-06   4.855e-06    -5.314    -5.314     0.001    -14.66
+   CaOH+           5.433e-09   4.996e-09    -8.265    -8.301    -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)  
-   HCl             1.948e-13   1.960e-13   -12.711   -12.708     0.003     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (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
-   FeHCO3+         2.086e-07   1.919e-07    -6.681    -6.717    -0.036     (0)  
-   FeCO3           5.288e-08   5.296e-08    -7.277    -7.276     0.001     (0)  
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
-   FeOH+           1.965e-09   1.811e-09    -8.707    -8.742    -0.036     (0)  
-   FeCl+           1.461e-11   1.344e-11   -10.835   -10.872    -0.036     (0)  
-   Fe(OH)2         1.369e-13   1.371e-13   -12.864   -12.863     0.001     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
-   Fe(OH)3-        1.678e-16   1.546e-16   -15.775   -15.811    -0.036     (0)  
+   Fe+2            7.288e-07   5.286e-07    -6.137    -6.277    -0.139    -23.19
+   FeHCO3+         2.093e-07   1.925e-07    -6.679    -6.716    -0.036     (0)  
+   FeCO3           5.305e-08   5.313e-08    -7.275    -7.275     0.001     (0)  
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
+   FeOH+           1.962e-09   1.807e-09    -8.707    -8.743    -0.036     (0)  
+   FeCl+           1.458e-11   1.341e-11   -10.836   -10.873    -0.036     (0)  
+   Fe(OH)2         1.366e-13   1.368e-13   -12.865   -12.864     0.001     (0)  
+   FeHSO4+         1.352e-15   1.243e-15   -14.869   -14.906    -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
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
+   K+              1.995e-05   1.832e-05    -4.700    -4.737    -0.037      8.43
+   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
-   MgHCO3+         3.094e-05   2.845e-05    -4.510    -4.546    -0.036      4.93
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
-   MgCO3           2.204e-06   2.208e-06    -5.657    -5.656     0.001    -17.07
-   MgOH+           2.321e-08   2.144e-08    -7.634    -7.669    -0.034     (0)  
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
+   Mg+2            9.647e-04   6.992e-04    -3.016    -3.155    -0.140    -21.10
+   MgHCO3+         3.108e-05   2.857e-05    -4.508    -4.544    -0.037      4.93
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
+   MgCO3           2.214e-06   2.217e-06    -5.655    -5.654     0.001    -17.07
+   MgOH+           2.319e-08   2.142e-08    -7.635    -7.669    -0.034     (0)  
+   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
-   NaHCO3          2.455e-08   2.463e-08    -7.610    -7.608     0.002     28.00
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
-   NaOH            1.899e-22   1.902e-22   -21.722   -21.721     0.001     (0)  
+   Na+             1.994e-05   1.835e-05    -4.700    -4.736    -0.036     -2.42
+   NaHCO3          3.694e-08   3.705e-08    -7.433    -7.431     0.001     31.86
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
 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
-   CaSO4           1.277e-05   1.279e-05    -4.894    -4.893     0.001      6.78
-   MgSO4           1.203e-05   1.206e-05    -4.920    -4.918     0.001     -4.13
-   NaSO4-          1.104e-08   1.006e-08    -7.957    -7.997    -0.040     13.45
-   KSO4-           9.288e-09   8.467e-09    -8.032    -8.072    -0.040     19.30
-   Mg(SO4)2-2      7.112e-09   5.204e-09    -8.148    -8.284    -0.136     35.28
-   FeSO4           6.846e-09   6.856e-09    -8.165    -8.164     0.001     39.09
-   HSO4-           2.132e-10   1.961e-10    -9.671    -9.708    -0.036     38.92
-   CaHSO4+         2.133e-12   1.962e-12   -11.671   -11.707    -0.036     (0)  
-   FeHSO4+         1.358e-15   1.249e-15   -14.867   -14.903    -0.036     (0)  
+   SO4-2           1.350e-04   9.710e-05    -3.870    -4.013    -0.143     14.49
+   CaSO4           1.298e-05   1.300e-05    -4.887    -4.886     0.001      6.78
+   MgSO4           1.198e-05   1.202e-05    -4.921    -4.920     0.001    -14.55
+   KSO4-           2.822e-08   2.609e-08    -7.549    -7.584    -0.034     12.38
+   NaSO4-          2.681e-08   2.471e-08    -7.572    -7.607    -0.035    -19.96
+   Mg(SO4)2-2      7.075e-09   5.172e-09    -8.150    -8.286    -0.136      1.55
+   FeSO4           6.814e-09   6.824e-09    -8.167    -8.166     0.001     39.09
+   HSO4-           2.127e-10   1.956e-10    -9.672    -9.709    -0.036     38.92
+   CaHSO4+         2.170e-12   1.995e-12   -11.664   -11.700    -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
-  Aragonite        -0.20     -8.46   -8.25  CaCO3
-  Arcanite        -11.37    -13.48   -2.11  K2SO4
-  Calcite          -0.06     -8.46   -8.40  CaCO3
-  CH2O            -33.73    -33.73    0.00  CH2O
-  CO2(g)           -2.26     -3.53   -1.27  CO2
-  Dolomite         -0.11    -16.99  -16.88  CaMg(CO3)2
-  Epsomite         -5.33     -7.17   -1.83  MgSO4:7H2O
-  Gypsum           -2.49     -7.09   -4.60  CaSO4:2H2O
+  Anhydrite        -2.96     -7.08   -4.12  CaSO4
+  Aragonite        -0.19     -8.45   -8.25  CaCO3
+  Arcanite        -11.38    -13.49   -2.11  K2SO4
+  Calcite          -0.05     -8.45   -8.40  CaCO3
+  CH2O            -33.72    -33.72    0.00  CH2O
+  CO2(g)           -2.26     -3.52   -1.27  CO2
+  Dolomite         -0.10    -16.98  -16.88  CaMg(CO3)2
+  Epsomite         -5.34     -7.17   -1.83  MgSO4:7H2O
+  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 +256,139 @@ Initial solution 2.	Mysse
 
                                        pH  =   6.610    
                                        pe  =   0.000    
-      Specific Conductance (µS/cm,  63°C)  = 9924
-                          Density (g/cm³)  =   0.98525
-                               Volume (L)  =   1.01937
-                        Viscosity (mPa s)  =   0.45381
+      Specific Conductance (µS/cm,  63°C)  = 10503
+                          Density (g/cm³)  =   0.98520
+                               Volume (L)  =   1.01942
+                        Viscosity (mPa s)  =   0.45647
                         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
- Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   3.14
+                  Electrical balance (eq)  =   3.207e-03
+ 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
-   H+              2.965e-07   2.455e-07    -6.528    -6.610    -0.082      0.00
+   OH-             5.957e-07   4.608e-07    -6.225    -6.337    -0.112     -3.63
+   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
-   CO2             1.753e-03   1.773e-03    -2.756    -2.751     0.005     36.36
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
-   CO3-2           2.732e-06   1.086e-06    -5.563    -5.964    -0.401     -2.45
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
-   (CO2)2          1.558e-07   1.585e-07    -6.807    -6.800     0.007     72.72
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
+   HCO3-           4.575e-03   3.644e-03    -2.340    -2.438    -0.099     25.86
+   CO2             1.746e-03   1.765e-03    -2.758    -2.753     0.005     36.36
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
+   KHCO3           5.096e-06   5.104e-06    -5.293    -5.292     0.001     41.50
+   CO3-2           2.687e-06   1.082e-06    -5.571    -5.966    -0.395     -2.58
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
+   (CO2)2          1.545e-07   1.571e-07    -6.811    -6.804     0.007     72.72
+   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
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
-   CaHCO3+         2.375e-04   1.901e-04    -3.624    -3.721    -0.097     10.66
-   CaCO3           1.588e-05   1.616e-05    -4.799    -4.792     0.007    -14.51
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
-   CaOH+           2.600e-09   2.040e-09    -8.585    -8.690    -0.105     (0)  
+   Ca+2            7.821e-03   3.163e-03    -2.107    -2.500    -0.393    -17.58
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
+   CaHCO3+         2.772e-04   2.226e-04    -3.557    -3.653    -0.095    123.62
+   CaCO3           1.656e-05   1.683e-05    -4.781    -4.774     0.007    -14.51
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (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
-   HCl             8.590e-10   9.235e-10    -9.066    -9.035     0.031     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
+   Cl-             1.785e-02   1.388e-02    -1.748    -1.858    -0.109     18.29
+   HCl             8.646e-10   9.269e-10    -9.063    -9.033     0.030     (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+2            5.993e-08   2.462e-08    -7.222    -7.609    -0.386    -19.94
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
-   FeHCO3+         1.149e-08   9.014e-09    -7.940    -8.045    -0.105     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
-   FeCO3           6.308e-10   6.417e-10    -9.200    -9.193     0.007     (0)  
-   FeCl+           5.987e-10   4.698e-10    -9.223    -9.328    -0.105     (0)  
-   FeOH+           4.978e-10   3.930e-10    -9.303    -9.406    -0.103     (0)  
-   Fe(OH)2         2.509e-13   2.552e-13   -12.601   -12.593     0.007     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
-   Fe(OH)3-        6.802e-17   5.370e-17   -16.167   -16.270    -0.103     (0)  
-H(0)          1.177e-09
-   H2              5.885e-10   5.986e-10    -9.230    -9.223     0.007     28.58
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
+   Fe+2            5.995e-08   2.491e-08    -7.222    -7.604    -0.381    -19.95
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
+   FeHCO3+         1.153e-08   9.078e-09    -7.938    -8.042    -0.104     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
+   FeCO3           6.358e-10   6.462e-10    -9.197    -9.190     0.007     (0)  
+   FeCl+           6.061e-10   4.771e-10    -9.217    -9.321    -0.104     (0)  
+   FeOH+           5.020e-10   3.976e-10    -9.299    -9.401    -0.101     (0)  
+   Fe(OH)2         2.540e-13   2.582e-13   -12.595   -12.588     0.007     (0)  
+   FeHSO4+         1.030e-13   8.105e-14   -12.987   -13.091    -0.104     (0)  
+   Fe(OH)3-        6.860e-17   5.434e-17   -16.164   -16.265    -0.101     (0)  
+H(0)          1.219e-09
+   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
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
+   K+              2.339e-03   1.814e-03    -2.631    -2.741    -0.110     10.01
+   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
-   Mg+2            1.847e-03   7.643e-04    -2.733    -3.117    -0.383    -22.47
-   MgHCO3+         5.656e-05   4.396e-05    -4.247    -4.357    -0.109      6.11
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
-   MgCO3           1.396e-06   1.420e-06    -5.855    -5.848     0.007    -17.09
-   MgOH+           2.939e-07   2.368e-07    -6.532    -6.626    -0.094     (0)  
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
+   Mg+2            1.985e-03   8.301e-04    -2.702    -3.081    -0.379    -22.49
+   MgHCO3+         6.093e-05   4.753e-05    -4.215    -4.323    -0.108      6.10
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
+   MgCO3           1.511e-06   1.536e-06    -5.821    -5.814     0.007    -17.09
+   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
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
-   NaHCO3          1.921e-04   1.997e-04    -3.717    -3.700     0.017     28.00
-   NaOH            1.116e-18   1.135e-18   -17.952   -17.945     0.007     (0)  
+   Na+             2.911e-02   2.304e-02    -1.536    -1.638    -0.102      0.09
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
+   NaHCO3          1.844e-04   1.905e-04    -3.734    -3.720     0.014     31.20
 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
-   H2S             1.111e-04   1.130e-04    -3.954    -3.947     0.007     42.59
-   Fe(HS)2         2.817e-07   2.865e-07    -6.550    -6.543     0.007     (0)  
-   Fe(HS)3-        4.544e-09   3.566e-09    -8.343    -8.448    -0.105     (0)  
-   S-2             1.456e-09   5.657e-10    -8.837    -9.247    -0.411     (0)  
-   (H2S)2          1.345e-09   1.368e-09    -8.871    -8.864     0.007     27.88
+   HS-             1.480e-04   1.145e-04    -3.830    -3.941    -0.112     21.38
+   H2S             1.114e-04   1.132e-04    -3.953    -3.946     0.007     42.59
+   Fe(HS)2         2.863e-07   2.910e-07    -6.543    -6.536     0.007     (0)  
+   Fe(HS)3-        4.609e-09   3.629e-09    -8.336    -8.440    -0.104     (0)  
+   S-2             1.440e-09   5.668e-10    -8.842    -9.247    -0.405     (0)  
+   (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
-   CaSO4           3.465e-03   3.524e-03    -2.460    -2.453     0.007      8.42
-   MgSO4           2.578e-03   2.668e-03    -2.589    -2.574     0.015      2.94
-   NaSO4-          4.703e-04   3.335e-04    -3.328    -3.477    -0.149     16.08
-   Mg(SO4)2-2      5.602e-05   2.438e-05    -4.252    -4.613    -0.361     50.17
-   KSO4-           3.662e-05   2.600e-05    -4.436    -4.585    -0.149     24.41
-   HSO4-           3.953e-07   3.102e-07    -6.403    -6.508    -0.105     41.70
-   FeSO4           4.060e-08   4.130e-08    -7.391    -7.384     0.007     -6.81
-   CaHSO4+         1.436e-08   1.127e-08    -7.843    -7.948    -0.105     (0)  
-   FeHSO4+         1.170e-13   9.183e-14   -12.932   -13.037    -0.105     (0)  
+   SO4-2           1.136e-02   4.443e-03    -1.945    -2.352    -0.408     23.91
+   CaSO4           3.165e-03   3.217e-03    -2.500    -2.492     0.007      8.42
+   NaSO4-          2.599e-03   2.073e-03    -2.585    -2.683    -0.098     -3.67
+   MgSO4           2.446e-03   2.528e-03    -2.611    -2.597     0.014     -0.04
+   KSO4-           1.955e-04   1.606e-04    -3.709    -3.794    -0.085     15.45
+   Mg(SO4)2-2      4.585e-05   2.015e-05    -4.339    -4.696    -0.357     26.88
+   HSO4-           3.438e-07   2.706e-07    -6.464    -6.568    -0.104     41.70
+   FeSO4           3.586e-08   3.645e-08    -7.445    -7.438     0.007     -6.81
+   CaHSO4+         1.307e-08   1.029e-08    -7.884    -7.988    -0.104     (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
-  Aragonite         0.19     -8.48   -8.67  CaCO3
-  Arcanite         -6.17     -7.72   -1.55  K2SO4
-  Calcite           0.44     -8.48   -8.92  CaCO3
-  CH2O            -14.60    -14.60    0.00  CH2O
+  Anhydrite        -0.11     -4.85   -4.75  CaSO4
+  Aragonite         0.20     -8.47   -8.67  CaCO3
+  Arcanite         -6.28     -7.84   -1.55  K2SO4
+  Calcite           0.46     -8.47   -8.92  CaCO3
+  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
-  Epsomite         -3.91     -5.41   -1.50  MgSO4:7H2O
-  FeS(ppt)         -1.03     -4.94   -3.92  FeS
-  Gypsum           -0.15     -4.81   -4.66  CaSO4:2H2O
-  H2(g)            -6.08     -9.22   -3.14  H2
+  Dolomite          0.54    -17.51  -18.06  CaMg(CO3)2
+  Epsomite         -3.94     -5.44   -1.50  MgSO4:7H2O
+  FeS(ppt)         -1.02     -4.93   -3.92  FeS
+  Gypsum           -0.19     -4.85   -4.66  CaSO4:2H2O
+  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
-  Hexahydrite      -3.90     -5.41   -1.51  MgSO4:6H2O
-  Kieserite        -4.09     -5.41   -1.32  MgSO4:H2O
-  Mackinawite      -0.29     -4.94   -4.65  FeS
-  Melanterite      -8.05     -9.91   -1.85  FeSO4:7H2O
-  Mirabilite       -5.46     -5.52   -0.06  Na2SO4:10H2O
-  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           -2.11      1.98    4.09  S
-  Sylvite          -4.57     -4.57    0.00  KCl
-  Thenardite       -5.02     -5.51   -0.49  Na2SO4
+  Halite           -5.09     -3.50    1.60  NaCl
+  Hexahydrite      -3.92     -5.44   -1.51  MgSO4:6H2O
+  Kieserite        -4.11     -5.43   -1.32  MgSO4:H2O
+  Mackinawite      -0.29     -4.93   -4.65  FeS
+  Melanterite      -8.11     -9.96   -1.85  FeSO4:7H2O
+  Mirabilite       -5.58     -5.63   -0.06  Na2SO4:10H2O
+  O2(g)           -60.02    -63.09   -3.07  O2
+  Pyrite            7.97     -9.57  -17.54  FeS2
+  Siderite         -2.47    -13.57  -11.10  FeCO3
+  Sulfur           -2.13      1.97    4.09  S
+  Sylvite          -4.60     -4.60    0.00  KCl
+  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 +403,7 @@ 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 +427,17 @@ 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 +450,8 @@ 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
-       13C CH2O            -25  +     3.93546  =    -21.0645
+  34S Anhydrite           13.5  +    -0.70933  =     12.7907
+       13C CH2O            -25  +     3.88835  =    -21.1116
      34S Pyrite            -22  +           2  =         -20
 
 Solution fractions:                   Minimum        Maximum
@@ -455,24 +459,24 @@ 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)
-        Calcite     -2.404e-02     -2.597e-02     -2.113e-02   CaCO3                      (  0.46,  0.44)
-      Anhydrite      2.293e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.35, -0.07)
-           CH2O      4.222e-03      2.482e-03      5.808e-03   CH2O                       (      ,      )
-       Goethite      9.867e-04      5.146e-04      1.418e-03   FeOOH                      (      ,      )
-         Pyrite     -9.873e-04     -1.417e-03     -5.163e-04   FeS2                       (      ,      )
-           MgX2     -7.665e-03     -8.591e-03     -6.972e-03   MgX2                       (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+       Dolomite      1.120e-02      1.022e-02      1.195e-02   CaMg(CO3)2                 (  1.07,  0.54)
+        Calcite     -2.404e-02     -2.597e-02     -2.112e-02   CaCO3                      (  0.47,  0.46)
+      Anhydrite      2.292e-02      2.037e-02      2.378e-02   CaSO4                      ( -2.34, -0.11)
+           CH2O      4.214e-03      2.473e-03      5.798e-03   CH2O                       (      ,      )
+       Goethite      9.845e-04      5.123e-04      1.415e-03   FeOOH                      (      ,      )
+         Pyrite     -9.851e-04     -1.414e-03     -5.140e-04   FeS2                       (      ,      )
+           MgX2     -7.669e-03     -8.595e-03     -6.972e-03   MgX2                       (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
-          Fe(3)      9.867e-04
-           H(0)     -1.177e-09
-          S(-2)     -2.235e-03
+          Fe(3)      9.845e-04
+           H(0)     -1.219e-09
+          S(-2)     -2.230e-03
 
-Sum of residuals (epsilons in documentation):         2.313e+00
-Sum of delta/uncertainty limit:                       4.445e+00
+Sum of residuals (epsilons in documentation):         2.315e+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 +487,7 @@ 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 +511,17 @@ 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 +534,7 @@ 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 +543,24 @@ 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)
-        Calcite     -1.215e-02     -1.337e-02     -1.066e-02   CaCO3                      (  0.46,  0.44)
-      Anhydrite      2.254e-02      2.037e-02      2.298e-02   CaSO4                      ( -2.35, -0.07)
-           CH2O      3.488e-03      2.482e-03      4.301e-03   CH2O                       (      ,      )
-       Goethite      7.909e-04      5.146e-04      1.016e-03   FeOOH                      (      ,      )
-         Pyrite     -7.915e-04     -1.015e-03     -5.163e-04   FeS2                       (      ,      )
-   Ca.75Mg.25X2     -7.665e-03     -8.591e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
-            NaX      1.533e-02      1.394e-02      1.718e-02   NaX                        (      ,      )
-         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.06)
-        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.57)
+       Dolomite      5.447e-03      4.995e-03      5.843e-03   CaMg(CO3)2                 (  1.07,  0.54)
+        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                      ( -2.34, -0.11)
+           CH2O      3.489e-03      2.473e-03      4.302e-03   CH2O                       (      ,      )
+       Goethite      7.911e-04      5.123e-04      1.016e-03   FeOOH                      (      ,      )
+         Pyrite     -7.917e-04     -1.016e-03     -5.140e-04   FeS2                       (      ,      )
+   Ca.75Mg.25X2     -7.669e-03     -8.595e-03     -6.972e-03   Ca.75Mg.25X2               (      ,      )
+            NaX      1.534e-02      1.394e-02      1.719e-02   NaX                        (      ,      )
+         Halite      1.531e-02      1.429e-02      1.633e-02   NaCl                       (-11.07, -5.09)
+        Sylvite      2.520e-03      2.392e-03      2.648e-03   KCl                        ( -9.47, -4.60)
 
 Redox mole transfers:    
-          Fe(3)      7.909e-04
-           H(0)     -1.177e-09
+          Fe(3)      7.911e-04
+           H(0)     -1.219e-09
           S(-2)     -1.843e-03
 
-Sum of residuals (epsilons in documentation):         3.321e+00
-Sum of delta/uncertainty limit:                       7.370e+00
+Sum of residuals (epsilons in documentation):         3.311e+00
+Sum of delta/uncertainty limit:                       7.361e+00
 Maximum fractional error in element concentration:    5.000e-02
 
 Model contains minimum number of phases.

phreeqc3-examples/ex19.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

phreeqc3-examples/ex19b.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

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	           5	     7.01206	      10.472	      29.000	     -0.2608	      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	     10.4719	      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	          11	     6.93459	     10.0744	      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	          13	     6.90981	    -1.77748	      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	          10	     6.94718	     10.1394	      34.000	     -0.2073	      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	     10.0094	      36.000	     -0.1862	      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	     9.88094	      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	          17	     6.86189	      9.6907	      41.000	     -0.1342	      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	     9.69091	      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	          20	     6.82743	     9.50339	      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	          22	     6.80517	     9.38059	      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	          24	     6.78347	     9.28758	      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	          26	     6.76235	    -1.65497	      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	          28	      6.7418	     9.04685	      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	          30	     6.72181	    -1.62166	      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	          32	     6.70039	      8.7747	      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	          34	     6.67903	     8.66099	      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	          36	     6.65815	     8.54826	      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	          38	     6.63774	     8.43683	      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	          19	     6.83878	     9.56557	      43.000	     -0.1137	      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	     9.44229	      45.000	     -0.0934	      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	     9.31897	      47.000	     -0.0732	      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	     9.19666	      49.000	     -0.0532	      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	     -2.0958	      51.000	     -0.0333	      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	     8.91531	      53.000	     -0.0136	      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	      8.8323	      55.000	      0.0000	     -0.0060	
+           1	       react	           1	         -99	           0	          32	     6.70039	     8.80527	      56.000	      0.0000	     -0.0157	
+           1	       react	           1	         -99	           0	          33	     6.68965	     8.74835	      57.000	      0.0000	     -0.0254	
+           1	       react	           1	         -99	           0	          34	     6.67903	     8.66106	      58.000	      0.0000	     -0.0350	
+           1	       react	           1	         -99	           0	          35	     6.66853	     8.60472	      59.000	      0.0000	     -0.0446	
+           1	       react	           1	         -99	           0	          36	     6.65815	     8.54858	      60.000	      0.0000	     -0.0542	
+           1	       react	           1	         -99	           0	          37	     6.64789	     8.49291	      61.000	      0.0000	     -0.0638	
+           1	       react	           1	         -99	           0	          38	     6.63774	      8.4911	      62.000	      0.0000	     -0.0733	
+           1	       react	           1	         -99	           0	          39	     6.62771	     8.38287	      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	          45	     6.56998	     8.05651	      69.000	      0.0000	     -0.1390	
+           1	       react	           1	         -99	           0	          44	     6.57931	     8.11019	      68.000	      0.0000	     -0.1297	
+           1	       react	           1	         -99	           0	          45	     6.56998	      8.0567	      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	          48	     6.54265	     7.92563	      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	          50	     6.52499	     7.79021	      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	          47	     6.55165	     7.94953	      71.000	      0.0000	     -0.1575	
+           1	       react	           1	         -99	           0	          48	     6.54265	     7.92562	      72.000	      0.0000	     -0.1667	
+           1	       react	           1	         -99	           0	          49	     6.53376	      7.8729	      73.000	      0.0000	     -0.1758	
+           1	       react	           1	         -99	           0	          50	     6.52499	     7.79009	      74.000	      0.0000	     -0.1850	
+           1	       react	           1	         -99	           0	          51	     6.51633	     7.73789	      75.000	      0.0000	     -0.1941	

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(18O)              	 2.00520e-03	    -3.9447e-07  permil    
+     R(D)                	 1.55760e-04	    -6.6613e-13  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 18O HCO3-/H2O(l)                            1   -1.3323e-12             0
+Alpha D HCO3-/H2O(l)                              1    2.2549e-09             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 13C CH4(aq)/CO2(aq)                         1   -4.2188e-12             0
+Alpha D CH4(aq)/H2O(l)                            1   -3.7301e-09             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
-   CH4             2.775e-27   2.777e-27   -26.557   -26.556     0.000     (0)  
-   CH3D            1.729e-30   1.730e-30   -29.762   -29.762     0.000     (0)  
+C(-4)         2.760e-27
+   CH4             2.758e-27   2.759e-27   -26.559   -26.559     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
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
-   D2              4.404e-23   4.406e-23   -22.356   -22.356     0.000     (0)  
+D(0)          5.647e-19
+   HD              5.646e-19   5.649e-19   -18.248   -18.248     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
-   H2              1.815e-15   1.816e-15   -14.741   -14.741     0.000     (0)  
-   HD              5.655e-19   5.658e-19   -18.248   -18.247     0.000     (0)  
+H(0)          3.626e-15
+   H2              1.812e-15   1.813e-15   -14.742   -14.742     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)  
-   O[18O]          0.000e+00   0.000e+00   -65.297   -65.297     0.000     (0)  
-[13C](-4)     3.079e-29
-   [13C]H4         3.077e-29   3.078e-29   -28.512   -28.512     0.000     (0)  
-   [13C]H3D        1.917e-32   1.918e-32   -31.717   -31.717     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   -65.296   -65.296     0.000     (0)  
+[13C](-4)     3.059e-29
+   [13C]H4         3.057e-29   3.059e-29   -28.515   -28.514     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)  
-   [18O]2          0.000e+00   0.000e+00   -68.296   -68.296     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   -68.295   -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
-  CH3D(g)         -26.90    -30.36   -3.46  CH3D
+  CH2D2(g)        -30.54    -34.17   -3.64  CH2D2
+  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.

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
-  # Na_tr+ = Na_tr+;  log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23
-  # 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
-  # Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23
-# adapted for the harmonic mean calc's in version 3.4.2
-  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
-  Cs+ = Cs+;        log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6
+# start with finding tortuosity from HTO
+  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.
+# estimate f_free and f_DL_charge, increase tortuosity
+  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
+# use erm_ddl to fit Na
+  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 
+# use interlayer diffusion to fit Cs
+  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$(4)
 170  DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@@ -105,16 +110,15 @@ USER_PUNCH
 360  nfilt1 = 1               # number of cells in filter 1
 370  nfilt2 = 1               # number of cells in filter 2
 380  nclay = 11               # number of clay cells
-390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
-400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
+400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
+# 400  f_free = 0.2 : f_DL_charge = 0.5  # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
+410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 420  G_clay = por_clay^tort_n # geometrical factor
-430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
-# 440  G_IL = 700               # geometrical factor for clay interlayers
- # adapted for the harmonic mean calc's in version 3.4.2
-440  G_IL = 1300               # geometrical factor for clay interlayers
+430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
+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
 
@@ -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

phreeqc3-examples/ex21.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -22,6 +24,7 @@ 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 +33,22 @@ Reading input data for simulation 1.
 	SOLUTION_SPECIES
 	  Hto = Hto
 	        log_k 0
-	 gamma 1e6 0
-	     dw 2.236e-9
-	  Na_tr+ = Na_tr+
-	  log_k 0
-	 gamma 4.0 0.075
-	 dw 1.33e-9
-	 erm_ddl 1.6
+	 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 1.18e-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
-	 erm_ddl 1.6
+	 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
@@ -107,7 +110,7 @@ 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
@@ -137,7 +140,6 @@ H(0)          1.416e-25
    H2              7.078e-26   7.079e-26   -25.150   -25.150     0.000     28.61
 Na            1.000e-03
    Na+             1.000e-03   9.652e-04    -3.000    -3.015    -0.015     -1.48
-   NaOH            9.767e-21   9.769e-21   -20.010   -20.010     0.000     (0)  
 O(0)          0.000e+00
    O2              0.000e+00   0.000e+00   -42.080   -42.080     0.000     30.40
 
@@ -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$(4)
@@ -216,14 +219,14 @@ Reading input data for simulation 2.
 	360  nfilt1 = 1               # number of cells in filter 1
 	370  nfilt2 = 1               # number of cells in filter 2
 	380  nclay = 11               # number of clay cells
-	390  f_free = 0.117           # fraction of free pore water (0.01 - 1)
-	400  f_DL_charge = 0.45       # fraction of CEC charge in electrical double layer
-	410  tort_n = -0.99           # exponent in Archie's law, -1.045 without filters
+	390  f_free = 0.11             # fraction of free pore water (0.01 - 1)
+	400  f_DL_charge = 0.48       # fraction of CEC charge in electrical double layer
+	410  tort_n = -1.00           # exponent in Archie's law, found from HTO
 	420  G_clay = por_clay^tort_n # geometrical factor
-	430  interlayer_D$ = 'false'  # 'true' or 'false' for interlayer diffusion
-	440  G_IL = 1300               # geometrical factor for clay interlayers
+	430  interlayer_D$ = 'true'  # 'true' or 'false' for interlayer diffusion
+	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)  = 29069
                           Density (g/cm³)  =   1.01168
-                               Volume (L)  =   0.20146
-                        Viscosity (mPa s)  =   0.96825
+                               Volume (L)  =   0.20147
+                        Viscosity (mPa s)  =   0.96932
                         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 +457,93 @@ 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
-   H+              3.238e-08   2.512e-08    -7.490    -7.600    -0.110      0.00
+   OH-             5.188e-07   3.419e-07    -6.285    -6.466    -0.181     -3.26
+   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
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
-   CO2             1.499e-05   1.585e-05    -4.824    -4.800     0.024     34.33
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
-   CO3-2           1.901e-06   4.849e-07    -5.721    -6.314    -0.593     -1.67
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
-   (CO2)2          3.964e-12   4.312e-12   -11.402   -11.365     0.037     68.67
+   HCO3-           3.911e-04   2.781e-04    -3.408    -3.556    -0.148     25.30
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
+   CO2             1.541e-05   1.628e-05    -4.812    -4.788     0.024     34.33
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
+   CO3-2           1.949e-06   4.981e-07    -5.710    -6.303    -0.593     -1.75
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
+   KHCO3           1.261e-07   1.271e-07    -6.899    -6.896     0.003     41.01
+   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
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
-   CaHCO3+         3.057e-05   2.214e-05    -4.515    -4.655    -0.140      9.84
-   CaCO3           4.767e-06   5.185e-06    -5.322    -5.285     0.037    -14.61
-   CaOH+           5.916e-08   4.327e-08    -7.228    -7.364    -0.136     (0)  
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   Ca+2            2.429e-02   6.749e-03    -1.615    -2.171    -0.556    -17.03
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
+   CaHCO3+         9.133e-06   6.615e-06    -5.039    -5.179    -0.140    122.80
+   CaCO3           4.998e-06   5.434e-06    -5.301    -5.265     0.036    -14.61
+   CaOH+           6.034e-08   4.414e-08    -7.219    -7.355    -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
-   HCl             1.235e-09   1.767e-09    -8.908    -8.753     0.155     (0)  
+   Cl-             3.000e-01   2.018e-01    -0.523    -0.695    -0.172     18.53
+   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
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
+   K+              1.584e-03   1.057e-03    -2.800    -2.976    -0.176      9.40
+   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
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
-   MgHCO3+         2.149e-05   1.449e-05    -4.668    -4.839    -0.171      5.70
-   MgCO3           1.903e-06   2.070e-06    -5.721    -5.684     0.037    -17.09
-   MgOH+           7.495e-07   5.502e-07    -6.125    -6.259    -0.134     (0)  
+   Mg+2            1.548e-02   4.737e-03    -1.810    -2.325    -0.514    -20.64
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
+   MgHCO3+         2.266e-05   1.528e-05    -4.645    -4.816    -0.171      5.70
+   MgCO3           2.008e-06   2.184e-06    -5.697    -5.661     0.036    -17.09
+   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
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
-   NaHCO3          2.383e-05   2.891e-05    -4.623    -4.539     0.084     28.00
-   NaOH            5.408e-18   5.883e-18   -17.267   -17.230     0.037     (0)  
-O(0)          2.437e-04
-   O2              1.218e-04   1.325e-04    -3.914    -3.878     0.037     30.24
+   Na+             2.347e-01   1.701e-01    -0.629    -0.769    -0.140     -0.85
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   NaHCO3          3.292e-05   3.892e-05    -4.483    -4.410     0.073     31.75
+O(0)          2.438e-04
+   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
-   NaSO4-          2.562e-03   1.263e-03    -2.591    -2.899    -0.307     18.52
-   CaSO4           1.923e-03   2.092e-03    -2.716    -2.679     0.037      7.42
-   MgSO4           1.750e-03   2.071e-03    -2.757    -2.684     0.073     -1.17
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
-   Mg(SO4)2-2      4.016e-05   1.278e-05    -4.396    -4.894    -0.497     46.11
-   KSO4-           1.464e-05   7.267e-06    -4.834    -5.139    -0.304     29.98
-   HSO4-           5.771e-09   4.222e-09    -8.239    -8.374    -0.136     40.64
-   CaHSO4+         4.591e-10   3.358e-10    -9.338    -9.474    -0.136     (0)  
+   SO4-2           5.877e-03   1.376e-03    -2.231    -2.862    -0.631     32.29
+   NaSO4-          5.251e-03   3.746e-03    -2.280    -2.426    -0.147      2.97
+   CaSO4           1.496e-03   1.626e-03    -2.825    -2.789     0.036      7.42
+   MgSO4           1.371e-03   1.620e-03    -2.863    -2.790     0.073     -8.62
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
+   KSO4-           2.634e-05   2.195e-05    -4.579    -4.659    -0.079     13.22
+   Mg(SO4)2-2      2.392e-05   7.620e-06    -4.621    -5.118    -0.497     27.97
+   HSO4-           4.398e-09   3.217e-09    -8.357    -8.493    -0.136     40.64
+   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
-   SrSO4           4.061e-05   4.418e-05    -4.391    -4.355     0.037     24.16
-   SrHCO3+         6.993e-07   4.970e-07    -6.155    -6.304    -0.148     (0)  
-   SrCO3           3.448e-08   3.750e-08    -7.462    -7.426     0.037    -14.14
-   SrOH+           3.705e-10   2.598e-10    -9.431    -9.585    -0.154     (0)  
+   Sr+2            4.726e-04   1.312e-04    -3.325    -3.882    -0.557    -16.74
+   SrSO4           3.160e-05   3.436e-05    -4.500    -4.464     0.036     24.16
+   SrHCO3+         7.330e-07   5.211e-07    -6.135    -6.283    -0.148     (0)  
+   SrCO3           3.617e-08   3.932e-08    -7.442    -7.405     0.036    -14.14
+   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
-  Aragonite        -0.17     -8.49   -8.32  CaCO3
-  Arcanite         -6.78     -8.69   -1.91  K2SO4
-  Calcite          -0.03     -8.49   -8.47  CaCO3
-  Celestite         0.01     -6.63   -6.65  SrSO4
-  CO2(g)           -3.36     -4.80   -1.44  CO2
-  Dolomite         -0.09    -17.14  -17.05  CaMg(CO3)2
-  Epsomite         -3.36     -5.11   -1.75  MgSO4:7H2O
-  Gypsum           -0.35     -4.93   -4.58  CaSO4:2H2O
+  Anhydrite        -0.78     -5.03   -4.26  CaSO4
+  Aragonite        -0.15     -8.47   -8.32  CaCO3
+  Arcanite         -6.91     -8.81   -1.91  K2SO4
+  Calcite          -0.01     -8.47   -8.47  CaCO3
+  Celestite        -0.10     -6.74   -6.65  SrSO4
+  CO2(g)           -3.34     -4.79   -1.44  CO2
+  Dolomite         -0.05    -17.10  -17.05  CaMg(CO3)2
+  Epsomite         -3.47     -5.22   -1.75  MgSO4:7H2O
+  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
-  Kieserite        -3.91     -5.08   -1.17  MgSO4:H2O
-  Mirabilite       -2.99     -4.32   -1.33  Na2SO4:10H2O
+  Hexahydrite      -3.64     -5.21   -1.57  MgSO4:6H2O
+  Kieserite        -4.02     -5.19   -1.17  MgSO4:H2O
+  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 +578,7 @@ 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 +593,15 @@ 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 +616,15 @@ 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 +639,15 @@ 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 +662,15 @@ 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 +685,15 @@ 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 +708,15 @@ 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 +731,15 @@ 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 +754,15 @@ 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 +777,15 @@ 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 +800,15 @@ 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 +823,13 @@ 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 +878,29 @@ 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 +912,8 @@ 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	
-	 interlayer_d false 0.001 0.0 1300	
+	 multi_d true   2.5000e-09  1.5900e-01 0.0 1	
+	 interlayer_d true 0.001 0.0 1300	
 	 punch_frequency 14
 	 punch_cells 17	
 	USER_GRAPH 1 Example 21
@@ -928,245 +932,9 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
 	 50 plot_xy days - dt / (2 * 3600 * 24), (a - get(2)) / dt /  8.2988e-03, color = Green, symbol = None	
 	 60 put(a, 2)	
 	 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None	        
-	END	  
+	END	
 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

phreeqc3-examples/ex22

@@ -1,58 +1,67 @@
-TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
-   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
+TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
+      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
+#PRINT; -reset false
 SOLUTION 1
 GAS_PHASE 1
     -fixed_volume
     CO2(g) 0
     H2O(g) 0
 REACTION
- CO2 1; 0 27*1
+ CO2 1; 0 31*1
 INCREMENTAL_REACTIONS true
 
-USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
- -plot_tsv_file co2.tsv
- -axis_titles "Pressure, in atmospheres" \
-              "CO2 concentration, in moles per kilogram water"
+USER_GRAPH 1 Example 22,
+  -chart_title "CO2 solubility at high pressures, 25 - 100 ºC"
+ -plot_csv_file co2.dat
+ -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
  -axis_scale x_axis 0 500
  -axis_scale y_axis 0 2
  -connect_simulations false
  10 graph_x PR_P("CO2(g)")
  20 graph_y TOT("C(4)")
  -end
-USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
- -headings 25C
- -axis_titles "Molar volume of CO2 gas, in liters per mole" \
-              "CO2 pressure, in atmospheres"
- -axis_scale x_axis 0 1
- -axis_scale y_axis 0 500
+USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC
+ -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
+ -plot_csv_file co2_VP.dat
+ -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
+ -axis_scale x_axis 0 0.7
+ -axis_scale y_axis 0 700
  -connect_simulations false
- 10 plot_xy gas_vm, gas_p symbol = None
- -end
+ 10 graph_x gas_vm : graph_y gas_p
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 29*1
 REACTION_TEMPERATURE 2
  50
-USER_GRAPH 2
- -headings 50C
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 27*1
 REACTION_TEMPERATURE 3
  75
-USER_GRAPH 2
- -headings 75C
+USER_GRAPH 2; -active false
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 28*1
 REACTION_TEMPERATURE 4
  100
-USER_GRAPH 2
- -headings 100C
+USER_GRAPH 2; -active true
+END
+
+USE solution 1
+USE gas_phase 1
+REACTION
+ CO2 1; 0 26*1
+REACTION_TEMPERATURE 5
+ 150
+USER_GRAPH 1; -active false
+USER_GRAPH 2; -active true
 END

phreeqc3-examples/ex2b.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------

phreeqc3-examples/ex3.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -103,62 +105,62 @@ 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
-Calcite           0.00    -8.48     -8.48    1.000e+01   9.998e+00  -1.645e-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  -1.623e-03
 
 -----------------------------Solution composition------------------------------
 
 	Elements           Molality       Moles
 
-	C                 3.622e-03   3.621e-03
-	Ca                1.645e-03   1.645e-03
+	C                 3.576e-03   3.576e-03
+	Ca                1.623e-03   1.623e-03
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.297      Charge balance
-                                       pe  =  -1.575      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 304
+                                       pH  =   7.295      Charge balance
+                                       pe  =  -1.573      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 307
                           Density (g/cm³)  =   0.99726
                                Volume (L)  =   1.00300
-                        Viscosity (mPa s)  =   0.89187
+                        Viscosity (mPa s)  =   0.89272
                         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 CO2 (mol/kg)  =   3.622e-03
+                 Total alkalinity (eq/kg)  =   3.245e-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
-   H+              5.402e-08   5.048e-08    -7.267    -7.297    -0.029      0.00
+   OH-             2.154e-07   1.998e-07    -6.667    -6.699    -0.033     -4.07
+   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
-   CH4             1.404e-25   1.406e-25   -24.853   -24.852     0.000     35.46
-C(4)          3.622e-03
-   HCO3-           3.223e-03   2.998e-03    -2.492    -2.523    -0.032     24.60
+C(-4)         1.394e-25
+   CH4             1.394e-25   1.396e-25   -24.856   -24.855     0.000     35.46
+C(4)          3.576e-03
+   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+2            1.591e-03   1.189e-03    -2.798    -2.925    -0.126    -18.02
-   CaHCO3+         4.886e-05   4.548e-05    -4.311    -4.342    -0.031      9.70
+Ca            1.623e-03
+   Ca+2            1.602e-03   1.198e-03    -2.795    -2.922    -0.126    -18.02
+   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)  
-H(0)          5.093e-15
-   H2              2.547e-15   2.549e-15   -14.594   -14.594     0.000     28.61
+   CaOH+           4.227e-09   3.923e-09    -8.374    -8.406    -0.032     (0)  
+H(0)          5.084e-15
+   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 +168,7 @@ 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 +230,15 @@ Initial solution 2.	Seawater
 
                                        pH  =   8.220    
                                        pe  =   8.451    
-      Specific Conductance (µS/cm,  25°C)  = 52731
-                          Density (g/cm³)  =   1.02327
-                               Volume (L)  =   1.01279
-                        Viscosity (mPa s)  =   0.95702
+      Specific Conductance (µS/cm,  25°C)  = 52856
+                          Density (g/cm³)  =   1.02328
+                               Volume (L)  =   1.01278
+                        Viscosity (mPa s)  =   0.96030
                         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 CO2 (mol/kg)  =   2.240e-03
+                    Total carbon (mol/kg)  =   2.238e-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 +251,91 @@ 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
-   H+              7.983e-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
-C(4)          2.240e-03
-   HCO3-           1.572e-03   1.062e-03    -2.803    -2.974    -0.170     26.61
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
-   CO3-2           3.973e-05   8.264e-06    -4.401    -5.083    -0.682     -0.40
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
-   CO2             1.324e-05   1.467e-05    -4.878    -4.834     0.044     34.43
-   (CO2)2          3.382e-12   3.950e-12   -11.471   -11.403     0.067     68.87
+   OH-             2.703e-06   1.647e-06    -5.568    -5.783    -0.215     -2.63
+   H+              7.981e-09   6.026e-09    -8.098    -8.220    -0.122      0.00
+   H2O             5.551e+01   9.806e-01     1.744    -0.008     0.000     18.07
+C(4)          2.238e-03
+   HCO3-           1.541e-03   1.041e-03    -2.812    -2.982    -0.170     25.99
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   CO3-2           3.889e-05   8.104e-06    -4.410    -5.091    -0.681     -0.52
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CO2             1.299e-05   1.438e-05    -4.886    -4.842     0.044     34.43
+   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
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   CaHCO3+         4.751e-05   3.288e-05    -4.323    -4.483    -0.160      9.96
-   CaCO3           2.885e-05   3.369e-05    -4.540    -4.472     0.067    -14.60
-   CaOH+           8.777e-08   6.554e-08    -7.057    -7.183    -0.127     (0)  
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   Ca+2            9.964e-03   2.493e-03    -2.002    -2.603    -0.602    -16.70
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   CaCO3           2.908e-05   3.393e-05    -4.536    -4.469     0.067    -14.60
+   CaHCO3+         1.446e-05   1.001e-05    -4.840    -5.000    -0.160    122.92
+   CaOH+           9.020e-08   6.732e-08    -7.045    -7.172    -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
-   HCl             3.826e-10   7.407e-10    -9.417    -9.130     0.287     (0)  
-H(0)          5.516e-37
-   H2              2.758e-37   3.221e-37   -36.559   -36.492     0.067     28.61
+   Cl-             5.657e-01   3.570e-01    -0.247    -0.447    -0.200     18.79
+   HCl             3.842e-10   7.411e-10    -9.415    -9.130     0.285     (0)  
+H(0)          5.521e-37
+   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
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
+   K+              1.039e-02   6.478e-03    -1.983    -2.189    -0.205      9.66
+   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
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   MgHCO3+         2.743e-04   1.725e-04    -3.562    -3.763    -0.201      5.82
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   MgCO3           9.375e-05   1.095e-04    -4.028    -3.961     0.067    -17.09
-   MgOH+           1.164e-05   8.204e-06    -4.934    -5.086    -0.152     (0)  
+   Mg+2            4.979e-02   1.437e-02    -1.303    -1.842    -0.540    -20.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   MgHCO3+         2.783e-04   1.751e-04    -3.556    -3.757    -0.201      5.82
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   MgCO3           9.524e-05   1.111e-04    -4.021    -3.954     0.067    -17.09
+   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
-   NaSO4-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   NaHCO3          1.700e-04   2.430e-04    -3.770    -3.614     0.155     28.00
-   NaOH            4.827e-17   5.637e-17   -16.316   -16.249     0.067     (0)  
-O(0)          6.616e-20
-   O2              3.308e-20   3.863e-20   -19.480   -19.413     0.067     30.40
+   Na+             4.712e-01   3.381e-01    -0.327    -0.471    -0.144     -0.51
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   NaHCO3          2.252e-04   3.066e-04    -3.647    -3.513     0.134     31.73
+O(0)          6.622e-20
+   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-          8.339e-03   3.180e-03    -2.079    -2.498    -0.419     20.67
-   MgSO4           6.339e-03   8.646e-03    -2.198    -2.063     0.135     -0.83
-   CaSO4           8.788e-04   1.026e-03    -3.056    -2.989     0.067      7.50
-   Mg(SO4)2-2      2.394e-04   6.773e-05    -3.621    -4.169    -0.548     48.54
-   KSO4-           1.471e-04   5.683e-05    -3.832    -4.245    -0.413     32.21
-   HSO4-           1.866e-09   1.393e-09    -8.729    -8.856    -0.127     40.96
-   CaHSO4+         5.444e-11   4.065e-11   -10.264   -10.391    -0.127     (0)  
+   NaSO4-          1.396e-02   9.473e-03    -1.855    -2.024    -0.168      8.22
+   SO4-2           9.440e-03   1.721e-03    -2.025    -2.764    -0.739     38.42
+   MgSO4           4.756e-03   6.476e-03    -2.323    -2.189     0.134     -7.92
+   CaSO4           6.537e-04   7.628e-04    -3.185    -3.118     0.067      7.50
+   KSO4-           1.873e-04   1.696e-04    -3.728    -3.770    -0.043     11.34
+   Mg(SO4)2-2      1.296e-04   3.671e-05    -3.887    -4.435    -0.548     32.91
+   HSO4-           1.351e-09   1.008e-09    -8.869    -8.996    -0.127     40.96
+   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
-   H3SiO4-         3.209e-06   2.018e-06    -5.494    -5.695    -0.201     28.72
-   H2SiO4-2        1.095e-10   2.278e-11    -9.961   -10.642    -0.682     (0)  
+   H4SiO4          7.062e-05   8.241e-05    -4.151    -4.084     0.067     52.08
+   H3SiO4-         3.205e-06   2.017e-06    -5.494    -5.695    -0.201     28.72
+   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
-  Aragonite         0.64     -7.70   -8.34  CaCO3
-  Arcanite         -5.12     -7.00   -1.88  K2SO4
-  Calcite           0.78     -7.70   -8.48  CaCO3
+  Anhydrite        -1.09     -5.37   -4.28  CaSO4
+  Aragonite         0.64     -7.69   -8.34  CaCO3
+  Arcanite         -5.26     -7.14   -1.88  K2SO4
+  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
-  CO2(g)           -3.37     -4.83   -1.47  CO2
-  Dolomite          2.45    -14.64  -17.08  CaMg(CO3)2
-  Epsomite         -2.80     -4.54   -1.74  MgSO4:7H2O
-  Gypsum           -0.67     -5.26   -4.58  CaSO4:2H2O
+  Chrysotile        3.41     35.62   32.20  Mg3Si2O5(OH)4
+  CO2(g)           -3.37     -4.84   -1.47  CO2
+  Dolomite          2.46    -14.63  -17.08  CaMg(CO3)2
+  Epsomite         -2.93     -4.67   -1.74  MgSO4:7H2O
+  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
-  Hexahydrite      -2.97     -4.53   -1.57  MgSO4:6H2O
-  Kieserite        -3.33     -4.49   -1.16  MgSO4:H2O
-  Mirabilite       -2.40     -3.64   -1.24  Na2SO4:10H2O
+  Halite           -2.49     -0.92    1.57  NaCl
+  Hexahydrite      -3.09     -4.66   -1.57  MgSO4:6H2O
+  Kieserite        -3.45     -4.62   -1.16  MgSO4:H2O
+  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(d)     -1.74     16.92   18.66  Mg2Si3O7.5OH:3H2O
-  SiO2(a)          -1.35     -4.07   -2.71  SiO2
-  Sylvite          -3.53     -2.63    0.90  KCl
-  Talc              6.05     27.45   21.40  Mg3Si4O10(OH)2
-  Thenardite       -3.25     -3.56   -0.30  Na2SO4
+  Sepiolite         1.19     16.95   15.76  Mg2Si3O7.5OH:3H2O
+  Sepiolite(d)     -1.71     16.95   18.66  Mg2Si3O7.5OH:3H2O
+  SiO2(a)          -1.36     -4.07   -2.71  SiO2
+  Sylvite          -3.54     -2.64    0.90  KCl
+  Talc              6.09     27.49   21.40  Mg3Si4O10(OH)2
+  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
-	Ca                4.350e-03   4.350e-03
+	C                 3.175e-03   3.175e-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 +388,124 @@ Mixture 1.
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.332      Charge balance
-                                       pe  =  10.251      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18410
+                                       pH  =   7.327      Charge balance
+                                       pe  =  10.559      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18310
                           Density (g/cm³)  =   1.00526
-                               Volume (L)  =   1.00580
-                        Viscosity (mPa s)  =   0.91134
+                               Volume (L)  =   1.00578
+                        Viscosity (mPa s)  =   0.91375
                         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 CO2 (mol/kg)  =   3.207e-03
+                 Total alkalinity (eq/kg)  =   2.994e-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
-                               Iterations  =  14
+ Percent error, 100*(Cat-|An|)/(Cat+|An|)  =   0.07
+                               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
-   H+              5.852e-08   4.658e-08    -7.233    -7.332    -0.099      0.00
+   OH-             3.031e-07   2.134e-07    -6.518    -6.671    -0.152     -3.48
+   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
-C(4)          3.207e-03
-   HCO3-           2.657e-03   1.976e-03    -2.576    -2.704    -0.129     25.45
-   CO2             2.017e-04   2.082e-04    -3.695    -3.682     0.014     34.43
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
-   MgCO3           8.913e-06   9.351e-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
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
-   (CO2)2          7.580e-10   7.953e-10    -9.120    -9.099     0.021     68.87
-Ca            4.350e-03
-   Ca+2            3.970e-03   1.262e-03    -2.401    -2.899    -0.498    -17.20
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
-   CaHCO3+         4.217e-05   3.180e-05    -4.375    -4.498    -0.123      9.88
-   CaCO3           4.019e-06   4.216e-06    -5.396    -5.375     0.021    -14.60
-   CaOH+           6.000e-09   4.469e-09    -8.222    -8.350    -0.128     (0)  
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   CH4             0.000e+00   0.000e+00  -122.396  -122.375     0.021     35.46
+C(4)          3.175e-03
+   HCO3-           2.615e-03   1.945e-03    -2.583    -2.711    -0.128     25.15
+   CO2             2.010e-04   2.074e-04    -3.697    -3.683     0.014     34.43
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
+   CO3-2           6.313e-06   1.935e-06    -5.200    -5.713    -0.514     -2.19
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
+   KHCO3           1.915e-06   1.924e-06    -5.718    -5.716     0.002     41.03
+   (CO2)2          7.531e-10   7.898e-10    -9.123    -9.102     0.021     68.87
+Ca            4.334e-03
+   Ca+2            4.054e-03   1.291e-03    -2.392    -2.889    -0.497    -17.20
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
+   CaHCO3+         1.284e-05   9.686e-06    -4.892    -5.014    -0.122    122.85
+   CaCO3           4.001e-06   4.196e-06    -5.398    -5.377     0.021    -14.60
+   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
-   HCl             1.582e-09   1.940e-09    -8.801    -8.712     0.089     (0)  
-H(0)          9.199e-39
-   H2              4.600e-39   4.826e-39   -38.337   -38.316     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.46
+   HCl             1.605e-09   1.965e-09    -8.795    -8.707     0.088     (0)  
+H(0)          2.283e-39
+   H2              1.142e-39   1.197e-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
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
+   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
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
-   MgHCO3+         1.592e-04   1.139e-04    -3.798    -3.944    -0.146      5.72
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
-   MgCO3           8.913e-06   9.351e-06    -5.050    -5.029     0.021    -17.09
-   MgOH+           5.008e-07   3.817e-07    -6.300    -6.418    -0.118     (0)  
+   Mg+2            1.488e-02   5.065e-03    -1.827    -2.295    -0.468    -20.91
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
+   MgHCO3+         1.611e-04   1.153e-04    -3.793    -3.938    -0.145      5.72
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
+   MgCO3           8.919e-06   9.354e-06    -5.050    -5.029     0.021    -17.09
+   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
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
-   NaHCO3          1.274e-04   1.422e-04    -3.895    -3.847     0.048     28.00
-   NaOH            2.217e-18   2.326e-18   -17.654   -17.633     0.021     (0)  
-O(0)          3.372e-16
-   O2              1.686e-16   1.769e-16   -15.773   -15.752     0.021     30.40
+   Na+             1.427e-01   1.065e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   NaHCO3          1.640e-04   1.804e-04    -3.785    -3.744     0.041     31.73
+O(0)          5.481e-15
+   O2              2.740e-15   2.874e-15   -14.562   -14.541     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -116.991  -117.144    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -117.555  -117.534     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -122.198  -122.730    -0.532     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -236.368  -236.347     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.520  -119.672    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.078  -120.057     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -124.733  -125.264    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.413  -241.393     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
-   MgSO4           1.827e-03   2.012e-03    -2.738    -2.696     0.042     -0.83
-   NaSO4-          1.121e-03   6.560e-04    -2.950    -3.183    -0.233     17.35
-   CaSO4           3.335e-04   3.499e-04    -3.477    -3.456     0.021      7.50
-   Mg(SO4)2-2      2.876e-05   1.033e-05    -4.541    -4.986    -0.445     44.98
-   KSO4-           2.180e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
-   HSO4-           9.484e-09   7.063e-09    -8.023    -8.151    -0.128     40.66
-   CaHSO4+         1.439e-10   1.071e-10    -9.842    -9.970    -0.128     (0)  
+   SO4-2           4.174e-03   1.206e-03    -2.379    -2.919    -0.539     28.42
+   NaSO4-          2.801e-03   2.089e-03    -2.553    -2.680    -0.127     -0.72
+   MgSO4           1.454e-03   1.599e-03    -2.838    -2.796     0.041     -7.92
+   CaSO4           2.639e-04   2.767e-04    -3.579    -3.558     0.021      7.50
+   KSO4-           4.986e-05   4.061e-05    -4.302    -4.391    -0.089     14.03
+   Mg(SO4)2-2      1.764e-05   6.349e-06    -4.754    -5.197    -0.444     24.64
+   HSO4-           7.416e-09   5.526e-09    -8.130    -8.258    -0.128     40.66
+   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
-   H3SiO4-         1.024e-07   7.322e-08    -6.990    -7.135    -0.146     28.37
-   H2SiO4-2        3.497e-13   1.069e-13   -12.456   -12.971    -0.515     (0)  
+   H4SiO4          2.205e-05   2.312e-05    -4.657    -4.636     0.021     52.08
+   H3SiO4-         1.010e-07   7.231e-08    -6.996    -7.141    -0.145     28.37
+   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
-  Aragonite        -0.26     -8.60   -8.34  CaCO3
-  Arcanite         -6.23     -8.11   -1.88  K2SO4
+  Anhydrite        -1.53     -5.81   -4.28  CaSO4
+  Aragonite        -0.27     -8.60   -8.34  CaCO3
+  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
-  Gypsum           -1.13     -5.71   -4.58  CaSO4:2H2O
-  H2(g)           -35.22    -38.32   -3.10  H2
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
+  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
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
-  O2(g)           -12.86    -15.75   -2.89  O2
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
+  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    -84.29    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 +544,142 @@ 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
-Dolomite          0.00   -17.08    -17.08    1.000e+01   1.001e+01   7.764e-03
+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   7.786e-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
-                                       pe  =  10.649      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18495
+                                       pH  =   7.047      Charge balance
+                                       pe  =  10.928      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18478
                           Density (g/cm³)  =   1.00533
                                Volume (L)  =   1.00583
-                        Viscosity (mPa s)  =   0.91039
+                        Viscosity (mPa s)  =   0.91253
                         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 CO2 (mol/kg)  =   3.056e-03
+                 Total alkalinity (eq/kg)  =   2.677e-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
-   H+              1.102e-07   8.770e-08    -6.958    -7.057    -0.099      0.00
+   OH-             1.593e-07   1.121e-07    -6.798    -6.950    -0.152     -3.48
+   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
-C(4)          3.056e-03
-   HCO3-           2.405e-03   1.788e-03    -2.619    -2.748    -0.129     25.45
-   CO2             3.436e-04   3.547e-04    -3.464    -3.450     0.014     34.43
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CO3-2           3.130e-06   9.562e-07    -5.505    -6.019    -0.515     -2.15
-   MgCO3           2.263e-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
+   CH4             0.000e+00   0.000e+00  -122.866  -122.845     0.021     35.46
+C(4)          3.016e-03
+   HCO3-           2.394e-03   1.781e-03    -2.621    -2.749    -0.128     25.15
+   CO2             3.502e-04   3.614e-04    -3.456    -3.442     0.014     34.43
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CO3-2           3.038e-06   9.308e-07    -5.517    -6.031    -0.514     -2.19
+   MgCO3           2.264e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
+   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
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
-   CaHCO3+         1.048e-04   7.901e-05    -3.980    -4.102    -0.123      9.88
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CaOH+           8.748e-09   6.515e-09    -8.058    -8.186    -0.128     (0)  
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+   Ca+2            1.118e-02   3.558e-03    -1.952    -2.449    -0.497    -17.20
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
+   CaHCO3+         3.239e-05   2.444e-05    -4.490    -4.612    -0.122    122.85
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   CaOH+           8.781e-09   6.542e-09    -8.056    -8.184    -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
-   HCl             2.976e-09   3.652e-09    -8.526    -8.437     0.089     (0)  
-H(0)          5.232e-39
-   H2              2.616e-39   2.745e-39   -38.582   -38.561     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
+   HCl             3.053e-09   3.740e-09    -8.515    -8.427     0.088     (0)  
+H(0)          1.516e-39
+   H2              7.579e-40   7.949e-40   -39.120   -39.100     0.021     28.61
 K             3.173e-03
-   K+              3.151e-03   2.232e-03    -2.502    -2.651    -0.150      9.35
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
-Mg            8.756e-03
-   Mg+2            7.661e-03   2.602e-03    -2.116    -2.585    -0.469    -20.91
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
-   MgHCO3+         7.615e-05   5.445e-05    -4.118    -4.264    -0.146      5.72
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
-   MgCO3           2.263e-06   2.375e-06    -5.645    -5.624     0.021    -17.09
-   MgOH+           1.405e-07   1.071e-07    -6.852    -6.970    -0.118     (0)  
+   K+              3.120e-03   2.213e-03    -2.506    -2.655    -0.149      9.35
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
+   KHCO3           1.752e-06   1.760e-06    -5.756    -5.754     0.002     41.03
+Mg            8.734e-03
+   Mg+2            7.855e-03   2.674e-03    -2.105    -2.573    -0.468    -20.91
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
+   MgHCO3+         7.783e-05   5.571e-05    -4.109    -4.254    -0.145      5.72
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
+   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
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
-   NaHCO3          1.152e-04   1.287e-04    -3.938    -3.890     0.048     28.00
-   NaOH            1.177e-18   1.235e-18   -17.929   -17.908     0.021     (0)  
-O(0)          1.042e-15
-   O2              5.211e-16   5.468e-16   -15.283   -15.262     0.021     30.40
+   Na+             1.426e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
+   NaHCO3          1.500e-04   1.650e-04    -3.824    -3.782     0.041     31.73
+O(0)          1.243e-14
+   O2              6.216e-15   6.519e-15   -14.207   -14.186     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -117.682  -117.834    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -117.971  -117.950     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.163  -123.695    -0.533     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -237.199  -237.178     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -119.940  -120.092    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -120.218  -120.198     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.432  -125.963    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -241.694  -241.674     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
-   NaSO4-          1.162e-03   6.792e-04    -2.935    -3.168    -0.233     17.35
-   MgSO4           9.996e-04   1.101e-03    -3.000    -2.958     0.042     -0.83
-   CaSO4           9.480e-04   9.947e-04    -3.023    -3.002     0.021      7.50
-   KSO4-           2.258e-05   1.325e-05    -4.646    -4.878    -0.231     28.30
-   Mg(SO4)2-2      1.631e-05   5.855e-06    -4.788    -5.232    -0.445     44.98
-   HSO4-           1.849e-08   1.377e-08    -7.733    -7.861    -0.128     40.66
-   CaHSO4+         7.700e-10   5.734e-10    -9.113    -9.242    -0.128     (0)  
+   SO4-2           4.293e-03   1.239e-03    -2.367    -2.907    -0.540     28.43
+   NaSO4-          2.878e-03   2.146e-03    -2.541    -2.668    -0.127     -0.71
+   MgSO4           7.885e-04   8.675e-04    -3.103    -3.062     0.041     -7.92
+   CaSO4           7.475e-04   7.840e-04    -3.126    -3.106     0.021      7.50
+   KSO4-           5.122e-05   4.172e-05    -4.291    -4.380    -0.089     14.03
+   Mg(SO4)2-2      9.841e-06   3.541e-06    -5.007    -5.451    -0.444     24.65
+   HSO4-           1.451e-08   1.081e-08    -7.838    -7.966    -0.128     40.66
+   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
-   H3SiO4-         5.450e-08   3.897e-08    -7.264    -7.409    -0.146     28.38
-   H2SiO4-2        9.894e-14   3.023e-14   -13.005   -13.520    -0.515     (0)  
+   H4SiO4          2.209e-05   2.317e-05    -4.656    -4.635     0.021     52.08
+   H3SiO4-         5.321e-08   3.808e-08    -7.274    -7.419    -0.145     28.37
+   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   -122.85   -2.80  CH4
   Chalcedony       -1.08     -4.63   -3.55  SiO2
-  Chrysotile       -6.89     25.32   32.20  Mg3Si2O5(OH)4
-  CO2(g)           -1.98     -3.45   -1.47  CO2
+  Chrysotile       -6.91     25.29   32.20  Mg3Si2O5(OH)4
+  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
-  Gypsum           -0.68     -5.26   -4.58  CaSO4:2H2O
-  H2(g)           -35.46    -38.56   -3.10  H2
+  Epsomite         -3.76     -5.50   -1.74  MgSO4:7H2O
+  Gypsum           -0.78     -5.36   -4.58  CaSO4:2H2O
+  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
-  Kieserite        -4.22     -5.38   -1.16  MgSO4:H2O
-  Mirabilite       -3.51     -4.75   -1.24  Na2SO4:10H2O
-  O2(g)           -12.37    -15.26   -2.89  O2
+  Hexahydrite      -3.93     -5.50   -1.57  MgSO4:6H2O
+  Kieserite        -4.32     -5.48   -1.16  MgSO4:H2O
+  Mirabilite       -3.64     -4.88   -1.24  Na2SO4:10H2O
+  O2(g)           -11.29    -14.19   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -6.60      9.16   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -9.50      9.16   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -6.62      9.14   15.76  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
-  Thenardite       -4.43     -4.73   -0.30  Na2SO4
+  Talc             -5.36     16.03   21.40  Mg3Si4O10(OH)2
+  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 +717,14 @@ 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
-	Ca                4.396e-03   4.395e-03
+	C                 3.221e-03   3.220e-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 +734,124 @@ Calcite           0.00    -8.48     -8.48    1.000e+01   1.000e+01  -4.542e-05
 
 ----------------------------Description of solution----------------------------
 
-                                       pH  =   7.437      Charge balance
-                                       pe  =  10.272      Adjusted to redox equilibrium
-      Specific Conductance (µS/cm,  25°C)  = 18414
-                          Density (g/cm³)  =   1.00526
-                               Volume (L)  =   1.00579
-                        Viscosity (mPa s)  =   0.91136
+                                       pH  =   7.433      Charge balance
+                                       pe  =  10.542      Adjusted to redox equilibrium
+      Specific Conductance (µS/cm,  25°C)  = 18314
+                          Density (g/cm³)  =   1.00527
+                               Volume (L)  =   1.00578
+                        Viscosity (mPa s)  =   0.91382
                         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 CO2 (mol/kg)  =   3.252e-03
+                 Total alkalinity (eq/kg)  =   3.085e-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
-   H+              4.596e-08   3.658e-08    -7.338    -7.437    -0.099      0.00
+   OH-             3.874e-07   2.728e-07    -6.412    -6.564    -0.152     -3.48
+   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
-C(4)          3.252e-03
-   HCO3-           2.727e-03   2.027e-03    -2.564    -2.693    -0.129     25.45
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
-   CO2             1.625e-04   1.677e-04    -3.789    -3.775     0.014     34.43
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
-   CO3-2           8.503e-06   2.599e-06    -5.070    -5.585    -0.515     -2.16
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   (CO2)2          4.923e-10   5.165e-10    -9.308    -9.287     0.021     68.87
-Ca            4.396e-03
-   Ca+2            4.010e-03   1.274e-03    -2.397    -2.895    -0.498    -17.20
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
-   CaHCO3+         4.370e-05   3.296e-05    -4.359    -4.482    -0.123      9.88
-   CaCO3           5.302e-06   5.563e-06    -5.276    -5.255     0.021    -14.60
-   CaOH+           7.715e-09   5.746e-09    -8.113    -8.241    -0.128     (0)  
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+   CH4             0.000e+00   0.000e+00  -123.204  -123.183     0.021     35.46
+C(4)          3.221e-03
+   HCO3-           2.685e-03   1.998e-03    -2.571    -2.699    -0.128     25.15
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
+   CO2             1.615e-04   1.666e-04    -3.792    -3.778     0.014     34.43
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
+   CO3-2           8.287e-06   2.540e-06    -5.082    -5.595    -0.514     -2.19
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   KHCO3           1.967e-06   1.975e-06    -5.706    -5.704     0.002     41.03
+   (CO2)2          4.860e-10   5.097e-10    -9.313    -9.293     0.021     68.87
+Ca            4.380e-03
+   Ca+2            4.095e-03   1.304e-03    -2.388    -2.885    -0.497    -17.20
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
+   CaHCO3+         1.332e-05   1.005e-05    -4.876    -4.998    -0.122    122.85
+   CaCO3           5.304e-06   5.563e-06    -5.275    -5.255     0.021    -14.60
+   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
-   HCl             1.242e-09   1.524e-09    -8.906    -8.817     0.089     (0)  
-H(0)          5.161e-39
-   H2              2.581e-39   2.708e-39   -38.588   -38.567     0.021     28.61
+   Cl-             1.697e-01   1.210e-01    -0.770    -0.917    -0.147     18.47
+   HCl             1.255e-09   1.538e-09    -8.901    -8.813     0.088     (0)  
+H(0)          1.514e-39
+   H2              7.572e-40   7.942e-40   -39.121   -39.100     0.021     28.61
 K             3.173e-03
-   K+              3.152e-03   2.233e-03    -2.501    -2.651    -0.150      9.35
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
+   K+              3.122e-03   2.214e-03    -2.506    -2.655    -0.149      9.35
+   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
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
-   MgHCO3+         1.633e-04   1.168e-04    -3.787    -3.933    -0.146      5.72
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
-   MgCO3           1.164e-05   1.221e-05    -4.934    -4.913     0.021    -17.09
-   MgOH+           6.374e-07   4.858e-07    -6.196    -6.314    -0.118     (0)  
+   Mg+2            1.487e-02   5.063e-03    -1.828    -2.296    -0.468    -20.91
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
+   MgHCO3+         1.653e-04   1.183e-04    -3.782    -3.927    -0.145      5.72
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
+   MgCO3           1.170e-05   1.227e-05    -4.932    -4.911     0.021    -17.09
+   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
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
-   NaHCO3          1.307e-04   1.460e-04    -3.884    -3.836     0.048     28.00
-   NaOH            2.823e-18   2.962e-18   -17.549   -17.528     0.021     (0)  
-O(0)          1.071e-15
-   O2              5.356e-16   5.619e-16   -15.271   -15.250     0.021     30.40
+   Na+             1.427e-01   1.064e-01    -0.846    -0.973    -0.127     -0.92
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
+   NaHCO3          1.684e-04   1.852e-04    -3.774    -3.732     0.041     31.73
+O(0)          1.246e-14
+   O2              6.228e-15   6.532e-15   -14.206   -14.185     0.021     30.40
 S(-2)         0.000e+00
-   HS-             0.000e+00   0.000e+00  -118.101  -118.253    -0.153     21.00
-   H2S             0.000e+00   0.000e+00  -118.769  -118.748     0.021     36.27
-   S-2             0.000e+00   0.000e+00  -123.202  -123.734    -0.532     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -238.796  -238.775     0.021     30.09
+   HS-             0.000e+00   0.000e+00  -120.340  -120.492    -0.152     21.00
+   H2S             0.000e+00   0.000e+00  -121.004  -120.984     0.021     36.27
+   S-2             0.000e+00   0.000e+00  -125.446  -125.977    -0.531     (0)  
+   (H2S)2          0.000e+00   0.000e+00  -243.266  -243.245     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
-   MgSO4           1.826e-03   2.010e-03    -2.739    -2.697     0.042     -0.83
-   NaSO4-          1.121e-03   6.558e-04    -2.950    -3.183    -0.233     17.35
-   CaSO4           3.367e-04   3.532e-04    -3.473    -3.452     0.021      7.50
-   Mg(SO4)2-2      2.873e-05   1.032e-05    -4.542    -4.986    -0.445     44.98
-   KSO4-           2.179e-05   1.280e-05    -4.662    -4.893    -0.231     28.29
-   HSO4-           7.445e-09   5.545e-09    -8.128    -8.256    -0.128     40.66
-   CaHSO4+         1.140e-10   8.493e-11    -9.943   -10.071    -0.128     (0)  
+   SO4-2           4.174e-03   1.205e-03    -2.379    -2.919    -0.539     28.43
+   NaSO4-          2.800e-03   2.088e-03    -2.553    -2.680    -0.127     -0.72
+   MgSO4           1.452e-03   1.598e-03    -2.838    -2.797     0.041     -7.92
+   CaSO4           2.664e-04   2.794e-04    -3.574    -3.554     0.021      7.50
+   KSO4-           4.984e-05   4.060e-05    -4.302    -4.392    -0.089     14.03
+   Mg(SO4)2-2      1.762e-05   6.342e-06    -4.754    -5.198    -0.444     24.64
+   HSO4-           5.801e-09   4.322e-09    -8.237    -8.364    -0.128     40.66
+   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
-   H3SiO4-         1.302e-07   9.311e-08    -6.885    -7.031    -0.146     28.37
-   H2SiO4-2        5.664e-13   1.732e-13   -12.247   -12.762    -0.515     (0)  
+   H4SiO4          2.202e-05   2.309e-05    -4.657    -4.637     0.021     52.08
+   H3SiO4-         1.290e-07   9.232e-08    -6.890    -7.035    -0.145     28.37
+   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
-  Gypsum           -1.12     -5.71   -4.58  CaSO4:2H2O
-  H2(g)           -35.47    -38.57   -3.10  H2
+  Epsomite         -3.49     -5.23   -1.74  MgSO4:7H2O
+  Gypsum           -1.23     -5.81   -4.58  CaSO4:2H2O
+  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   -127.93   -7.94  H2S
   Halite           -3.46     -1.89    1.57  NaCl
-  Hexahydrite      -3.56     -5.13   -1.57  MgSO4:6H2O
-  Kieserite        -3.96     -5.12   -1.16  MgSO4:H2O
-  Mirabilite       -3.53     -4.77   -1.24  Na2SO4:10H2O
-  O2(g)           -12.36    -15.25   -2.89  O2
+  Hexahydrite      -3.66     -5.23   -1.57  MgSO4:6H2O
+  Kieserite        -4.06     -5.22   -1.16  MgSO4:H2O
+  Mirabilite       -3.65     -4.89   -1.24  Na2SO4:10H2O
+  O2(g)           -11.29    -14.18   -2.89  O2
   Quartz           -0.65     -4.63   -3.98  SiO2
-  Sepiolite        -4.54     11.22   15.76  Mg2Si3O7.5OH:3H2O
-  Sepiolite(d)     -7.44     11.22   18.66  Mg2Si3O7.5OH:3H2O
+  Sepiolite        -4.53     11.23   15.76  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          -89.92    -85.03    4.88  S
   Sylvite          -4.47     -3.57    0.90  KCl
-  Talc             -2.24     19.16   21.40  Mg3Si4O10(OH)2
-  Thenardite       -4.44     -4.74   -0.30  Na2SO4
+  Talc             -2.22     19.18   21.40  Mg3Si4O10(OH)2
+  Thenardite       -4.56     -4.86   -0.30  Na2SO4
 
 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
   For ideal gases, phi = 1.

phreeqc3-examples/ex4.out

@@ -9,10 +9,12 @@ Reading data base.
 	SOLUTION_MASTER_SPECIES
 	SOLUTION_SPECIES
 	PHASES
+	GAS_BINARY_PARAMETERS
 	EXCHANGE_MASTER_SPECIES
 	EXCHANGE_SPECIES
 	SURFACE_MASTER_SPECIES
 	SURFACE_SPECIES
+	MEAN_GAMMAS
 	RATES
 	END
 ------------------------------------
@@ -68,7 +70,7 @@ 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
@@ -100,19 +102,20 @@ 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
-   CaHCO3+         1.787e-11   1.767e-11   -10.748   -10.753    -0.005      9.65
+   HCO3-           1.530e-07   1.513e-07    -6.815    -6.820    -0.005     24.56
+   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
-   CO3-2           2.344e-13   2.244e-13   -12.630   -12.649    -0.019     -4.16
+   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     -4.02
+   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
-   CaHSO4+         4.409e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
+   CaHCO3+         5.402e-12   5.344e-12   -11.267   -11.272    -0.005    122.62
+   CaHSO4+         4.408e-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
 Cl            6.657e-06
@@ -121,38 +124,38 @@ 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
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
+   K+              9.205e-07   9.105e-07    -6.036    -6.041    -0.005      8.99
+   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           5.696e-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   2.418e-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
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
+   NH4+            1.485e-05   1.468e-05    -4.828    -4.833    -0.005     17.87
+   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
    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
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
-   NaHCO3          6.138e-13   6.138e-13   -12.212   -12.212     0.000     28.00
-   NaOH            1.942e-25   1.942e-25   -24.712   -24.712     0.000     (0)  
+   Na+             6.132e-06   6.065e-06    -5.212    -5.217    -0.005     -1.51
+   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   NaHCO3          7.995e-13   7.995e-13   -12.097   -12.097     0.000     31.73
 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
-   HSO4-           4.007e-08   3.963e-08    -7.397    -7.402    -0.005     40.26
+   SO4-2           1.346e-05   1.289e-05    -4.871    -4.890    -0.019     14.77
+   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
-   NH4SO4-         2.465e-09   2.439e-09    -8.608    -8.613    -0.005     38.17
-   NaSO4-          3.089e-10   3.055e-10    -9.510    -9.515    -0.005     14.46
-   KSO4-           4.362e-11   4.314e-11   -10.360   -10.365    -0.005     15.81
-   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
+   MgSO4           5.696e-09   5.697e-09    -8.244    -8.244     0.000     -7.92
+   NH4SO4-         3.111e-09   3.077e-09    -8.507    -8.512    -0.005    -14.54
+   NaSO4-          1.286e-09   1.273e-09    -8.891    -8.895    -0.005    -24.48
+   KSO4-           1.805e-10   1.786e-10    -9.744    -9.748    -0.005     14.12
+   CaHSO4+         4.408e-12   4.361e-12   -11.356   -11.360    -0.005     (0)  
+   Mg(SO4)2-2      2.525e-13   2.418e-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
+                        Viscosity (mPa s)  =   0.89048
                         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
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   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
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   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
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
+   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
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   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
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
    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 +294,26 @@ 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
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
 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
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
+   (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
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   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   -50.907   -50.927    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------
 
@@ -389,18 +393,18 @@ 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
+                        Viscosity (mPa s)  =   0.89048
                         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 +421,20 @@ 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
-   CO3-2           1.070e-14   9.007e-15   -13.971   -14.045    -0.075     -4.04
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
+   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
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   CaHCO3+         2.842e-10   2.723e-10    -9.546    -9.565    -0.019      9.68
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   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 +443,19 @@ 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
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
+   K+              1.835e-05   1.756e-05    -4.736    -4.755    -0.019      9.02
+   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
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
+   Mg+2            3.381e-05   2.850e-05    -4.471    -4.545    -0.074    -21.80
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   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
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   NH4+            0.000e+00   0.000e+00   -48.437   -48.457    -0.019     17.90
+   NH4SO4-         0.000e+00   0.000e+00   -50.907   -50.927    -0.019     -5.79
    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 +464,26 @@ 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
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   NaHCO3          1.070e-11   1.071e-11   -10.971   -10.970     0.000     28.00
-   NaOH            1.670e-25   1.671e-25   -24.777   -24.777     0.000     (0)  
+   Na+             1.222e-04   1.170e-04    -3.913    -3.932    -0.019     -1.47
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   NaHCO3          1.390e-11   1.391e-11   -10.857   -10.857     0.000     31.73
 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
-   HS-             0.000e+00   0.000e+00  -130.582  -130.601    -0.019     20.61
-   S-2             0.000e+00   0.000e+00  -140.296  -140.371    -0.075     (0)  
-   (H2S)2          0.000e+00   0.000e+00  -254.894  -254.894     0.000     30.09
+   H2S             0.000e+00   0.000e+00  -126.809  -126.808     0.000     36.27
+   HS-             0.000e+00   0.000e+00  -130.583  -130.602    -0.019     20.61
+   S-2             0.000e+00   0.000e+00  -140.297  -140.372    -0.075     (0)  
+   (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
-   HSO4-           1.506e-05   1.442e-05    -4.822    -4.841    -0.019     40.28
-   CaSO4           5.800e-06   5.802e-06    -5.237    -5.236     0.000      7.50
-   MgSO4           1.556e-06   1.557e-06    -5.808    -5.808     0.000     -0.83
-   NaSO4-          1.001e-07   9.563e-08    -6.999    -7.019    -0.020     14.56
-   CaHSO4+         2.831e-08   2.710e-08    -7.548    -7.567    -0.019     (0)  
-   KSO4-           1.413e-08   1.350e-08    -7.850    -7.870    -0.020     18.61
-   Mg(SO4)2-2      1.266e-09   1.070e-09    -8.898    -8.971    -0.073     35.55
-   NH4SO4-         0.000e+00   0.000e+00   -51.008   -51.027    -0.019     38.20
+   SO4-2           2.477e-04   2.084e-04    -3.606    -3.681    -0.075     15.86
+   HSO4-           1.504e-05   1.440e-05    -4.823    -4.842    -0.019     40.28
+   CaSO4           5.792e-06   5.795e-06    -5.237    -5.237     0.000      7.50
+   MgSO4           1.554e-06   1.555e-06    -5.809    -5.808     0.000     -7.92
+   NaSO4-          4.143e-07   3.969e-07    -6.383    -6.401    -0.019    -20.09
+   KSO4-           5.808e-08   5.568e-08    -7.236    -7.254    -0.018     14.15
+   CaHSO4+         2.828e-08   2.707e-08    -7.549    -7.568    -0.019     (0)  
+   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   -50.907   -50.927    -0.019     -5.79
 
 ------------------------------Saturation indices-------------------------------