<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Jul06-2020 18:36:29</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="-1.0696"
                        y3="0.1460"
                        z3="0.1355"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0023"
                        y3="-0.0762"
                        z3="1.8604"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7958"
                        y3="-0.0336"
                        z3="-0.4919"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5455"
                        y3="1.4339"
                        z3="0.0425"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.1751"
                        y3="0.9895"
                        z3="-2.2997"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7313"
                        y3="-1.3406"
                        z3="-0.4851"/>
                  <atom elementType="O" id="a7" x3="0.0703" y3="2.3111" z3="0.3865"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.8706"
                        y3="2.3321"
                        z3="-0.1763"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.4806"
                        y3="3.0568"
                        z3="0.0753"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.6374"
                        y3="1.7710"
                        z3="-0.8739"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.5924"
                        y3="0.2960"
                        z3="-2.8503"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2411"
                        y3="0.9847"
                        z3="-2.5932"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.9211"
                        y3="-0.9028"
                        z3="-0.9257"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.7074"
                        y3="0.1820"
                        z3="-0.2818"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.9765"
                        y3="1.5925"
                        z3="0.8855"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="H8MoO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.93640000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-1.0696,.146,.1355;-1.0023,-.0762,1.8604;.7958,-.0336,-.4919;-2.5455,1.4339,.0425;-1.1751,.9895,-2.2997;-1.7313,-1.3406,-.4851;.0703,2.3111,.3865;.8706,2.3321,-.1763;-.4806,3.0568,.0753;-2.6374,1.771,-.8739;-1.5924,.296,-2.8503;-.2411,.9847,-2.5932;.9211,-.9028,-.9257;1.7074,.182,-.2818;-2.9765,1.5925,.8855;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="153" startLine="151">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="157" startLine="155">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="166" startLine="159">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul06-2020 18:36:27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul06-2020 18:36:28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul06-2020 18:36:25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.58955693</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06791682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02830929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06791682</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02830929</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14672221</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05940155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-1.026948"
                                 y3="0.131848"
                                 z3="0.147705"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.970611"
                                 y3="-0.073918"
                                 z3="1.838683"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.876448"
                                 y3="-0.164888"
                                 z3="-0.490536"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.556102"
                                 y3="1.4394"
                                 z3="0.006192"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.224856"
                                 y3="1.030119"
                                 z3="-2.242159"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.66744"
                                 y3="-1.333167"
                                 z3="-0.452522"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.060243"
                                 y3="2.322086"
                                 z3="0.354697"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.846956"
                                 y3="2.414136"
                                 z3="-0.220903"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.517065"
                                 y3="3.069074"
                                 z3="0.08972"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.716827"
                                 y3="1.763755"
                                 z3="-0.91181"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.614504"
                                 y3="0.334399"
                                 z3="-2.814871"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.309559"
                                 y3="1.131431"
                                 z3="-2.578057"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.986265"
                                 y3="-1.04911"
                                 z3="-0.927914"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.80307"
                                 y3="0.064677"
                                 z3="-0.216145"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.055585"
                                 y3="1.662567"
                                 z3="0.825647"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-1.0269,.1318,.1477;-.9706,-.0739,1.8387;.8764,-.1649,-.4905;-2.5561,1.4394,.0062;-1.2249,1.0301,-2.2422;-1.6674,-1.3332,-.4525;.0602,2.3221,.3547;.847,2.4141,-.2209;-.5171,3.0691,.0897;-2.7168,1.7638,-.9118;-1.6145,.3344,-2.8149;-.3096,1.1314,-2.5781;.9863,-1.0491,-.9279;1.8031,.0647,-.2161;-3.0556,1.6626,.8256;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.61278706</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04830554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01458976</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04830554</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01458976</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20452911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06868557</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.981885"
                                 y3="0.124561"
                                 z3="0.146748"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.980951"
                                 y3="-0.068053"
                                 z3="1.827133"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.970614"
                                 y3="-0.274873"
                                 z3="-0.479158"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.593433"
                                 y3="1.431204"
                                 z3="-0.00633"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.294911"
                                 y3="1.069176"
                                 z3="-2.176641"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.601287"
                                 y3="-1.340645"
                                 z3="-0.441328"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.107072"
                                 y3="2.297274"
                                 z3="0.28024"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.903967"
                                 y3="2.439074"
                                 z3="-0.274757"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.471043"
                                 y3="3.052812"
                                 z3="0.039436"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.850431"
                                 y3="1.770349"
                                 z3="-0.895422"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.627788"
                                 y3="0.370824"
                                 z3="-2.780797"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.43638"
                                 y3="1.33596"
                                 z3="-2.567998"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.107433"
                                 y3="-1.15473"
                                 z3="-0.907303"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.845829"
                                 y3="-0.006496"
                                 z3="-0.094338"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.183321"
                                 y3="1.695971"
                                 z3="0.738244"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9819,.1246,.1467;-.981,-.0681,1.8271;.9706,-.2749,-.4792;-2.5934,1.4312,-.0063;-1.2949,1.0692,-2.1766;-1.6013,-1.3406,-.4413;.1071,2.2973,.2802;.904,2.4391,-.2748;-.471,3.0528,.0394;-2.8504,1.7703,-.8954;-1.6278,.3708,-2.7808;-.4364,1.336,-2.568;1.1074,-1.1547,-.9073;1.8458,-.0065,-.0943;-3.1833,1.696,.7382;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.62586163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04473638</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01132181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04473638</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01132181</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10676286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04011959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968705"
                                 y3="0.140687"
                                 z3="0.123516"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.001097"
                                 y3="-0.05635"
                                 z3="1.810399"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.005633"
                                 y3="-0.308431"
                                 z3="-0.480862"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.629578"
                                 y3="1.434266"
                                 z3="0.0409"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.285766"
                                 y3="1.068652"
                                 z3="-2.175551"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.582055"
                                 y3="-1.329947"
                                 z3="-0.473247"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.138227"
                                 y3="2.278775"
                                 z3="0.214707"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.939078"
                                 y3="2.439963"
                                 z3="-0.328302"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.439916"
                                 y3="3.04219"
                                 z3="-0.000447"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.957194"
                                 y3="1.792846"
                                 z3="-0.814541"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.576399"
                                 y3="0.364634"
                                 z3="-2.794792"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.467806"
                                 y3="1.420351"
                                 z3="-2.586075"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.168081"
                                 y3="-1.190381"
                                 z3="-0.887043"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.825433"
                                 y3="-0.037289"
                                 z3="-0.002046"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.254453"
                                 y3="1.682442"
                                 z3="0.761111"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9687,.1407,.1235;-1.0011,-.0563,1.8104;1.0056,-.3084,-.4809;-2.6296,1.4343,.0409;-1.2858,1.0687,-2.1756;-1.5821,-1.3299,-.4732;.1382,2.2788,.2147;.9391,2.44,-.3283;-.4399,3.0422,-.0004;-2.9572,1.7928,-.8145;-1.5764,.3646,-2.7948;-.4678,1.4204,-2.5861;1.1681,-1.1904,-.887;1.8254,-.0373,-.002;-3.2545,1.6824,.7611;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.62947276</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03211444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00751198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03211444</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00751198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07528830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03104427</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.962546"
                                 y3="0.164305"
                                 z3="0.096269"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.009034"
                                 y3="-0.035656"
                                 z3="1.786708"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.018125"
                                 y3="-0.311858"
                                 z3="-0.4874"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.648026"
                                 y3="1.43827"
                                 z3="0.079778"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.268576"
                                 y3="1.068417"
                                 z3="-2.177351"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.572268"
                                 y3="-1.306392"
                                 z3="-0.513469"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.159594"
                                 y3="2.261429"
                                 z3="0.159065"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.957239"
                                 y3="2.430667"
                                 z3="-0.385964"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.419781"
                                 y3="3.03326"
                                 z3="-0.019091"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.028942"
                                 y3="1.788717"
                                 z3="-0.756504"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.52908"
                                 y3="0.360695"
                                 z3="-2.805037"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.47991"
                                 y3="1.475183"
                                 z3="-2.593345"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.192939"
                                 y3="-1.208234"
                                 z3="-0.850455"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.785488"
                                 y3="-0.065332"
                                 z3="0.073242"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.281738"
                                 y3="1.648938"
                                 z3="0.80128"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9625,.1643,.0963;-1.009,-.0357,1.7867;1.0181,-.3119,-.4874;-2.648,1.4383,.0798;-1.2686,1.0684,-2.1774;-1.5723,-1.3064,-.5135;.1596,2.2614,.1591;.9572,2.4307,-.386;-.4198,3.0333,-.0191;-3.0289,1.7887,-.7565;-1.5291,.3607,-2.805;-.4799,1.4752,-2.5933;1.1929,-1.2082,-.8505;1.7855,-.0653,.0732;-3.2817,1.6489,.8013;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63120614</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02203277</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02203277</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617059</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13810055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05430644</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.949294"
                                 y3="0.212578"
                                 z3="0.043331"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.010188"
                                 y3="0.00238"
                                 z3="1.738412"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.038482"
                                 y3="-0.296619"
                                 z3="-0.496752"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.656664"
                                 y3="1.450769"
                                 z3="0.125403"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.254146"
                                 y3="1.072968"
                                 z3="-2.167052"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.552272"
                                 y3="-1.257233"
                                 z3="-0.589803"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.195481"
                                 y3="2.223738"
                                 z3="0.060752"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.976951"
                                 y3="2.401292"
                                 z3="-0.503719"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.377517"
                                 y3="3.014957"
                                 z3="-0.02748"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.117956"
                                 y3="1.753677"
                                 z3="-0.688844"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.458208"
                                 y3="0.359693"
                                 z3="-2.808179"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.530435"
                                 y3="1.580485"
                                 z3="-2.590091"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.212335"
                                 y3="-1.227262"
                                 z3="-0.760078"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.691894"
                                 y3="-0.119612"
                                 z3="0.211342"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.29498"
                                 y3="1.570598"
                                 z3="0.860486"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH4MoO4.2H2O/c2-1(3,4)5;;/h2-3H2;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1OHHHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9493,.2126,.0433;-1.0102,.0024,1.7384;1.0385,-.2966,-.4968;-2.6567,1.4508,.1254;-1.2541,1.073,-2.1671;-1.5523,-1.2572,-.5898;.1955,2.2237,.0608;.977,2.4013,-.5037;-.3775,3.015,-.0275;-3.118,1.7537,-.6888;-1.4582,.3597,-2.8082;-.5304,1.5805,-2.5901;1.2123,-1.2273,-.7601;1.6919,-.1196,.2113;-3.295,1.5706,.8605;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:2.3,3.3,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63289883</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01323956</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00536875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01323956</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00536875</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03582977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01338275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.956001"
                                 y3="0.220993"
                                 z3="0.033035"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.004795"
                                 y3="0.006842"
                                 z3="1.728297"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.035803"
                                 y3="-0.282016"
                                 z3="-0.485979"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.644408"
                                 y3="1.468443"
                                 z3="0.116055"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.261858"
                                 y3="1.059916"
                                 z3="-2.158566"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.562288"
                                 y3="-1.246357"
                                 z3="-0.603193"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.195828"
                                 y3="2.205453"
                                 z3="0.052927"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.965181"
                                 y3="2.381641"
                                 z3="-0.528777"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.36368"
                                 y3="3.01049"
                                 z3="0.00835"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.105197"
                                 y3="1.745781"
                                 z3="-0.707877"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.451843"
                                 y3="0.346277"
                                 z3="-2.804376"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.555762"
                                 y3="1.594543"
                                 z3="-2.5779"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.206746"
                                 y3="-1.214782"
                                 z3="-0.754147"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.691066"
                                 y3="-0.108962"
                                 z3="0.227066"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.275307"
                                 y3="1.554147"
                                 z3="0.86281"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH6MoO5.H2O/c2-1(3,4,5)6;/h2-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1O3HHHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.956,.221,.033;-1.0048,.0068,1.7283;1.0358,-.282,-.486;-2.6444,1.4684,.1161;-1.2619,1.0599,-2.1586;-1.5623,-1.2464,-.6032;.1958,2.2055,.0529;.9652,2.3816,-.5288;-.3637,3.0105,.0083;-3.1052,1.7458,-.7079;-1.4518,.3463,-2.8044;-.5558,1.5945,-2.5779;1.2067,-1.2148,-.7541;1.6911,-.109,.2271;-3.2753,1.5541,.8628;/R:/0/N:1,3,4,7,2,6;5/E:(2,3,4)(5,6);/CRV:2.3,3.3,4.3,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63393064</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01054169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00366488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01054169</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00366488</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09821437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02898812</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966368"
                                 y3="0.226059"
                                 z3="0.023463"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.00276"
                                 y3="0.012904"
                                 z3="1.71713"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.039025"
                                 y3="-0.285338"
                                 z3="-0.45303"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.612721"
                                 y3="1.517196"
                                 z3="0.08301"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.281311"
                                 y3="1.029048"
                                 z3="-2.136406"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.581741"
                                 y3="-1.239354"
                                 z3="-0.602424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.189071"
                                 y3="2.177938"
                                 z3="0.04962"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.922172"
                                 y3="2.367838"
                                 z3="-0.573377"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.334555"
                                 y3="3.00668"
                                 z3="0.106564"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.078701"
                                 y3="1.731098"
                                 z3="-0.755778"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.438765"
                                 y3="0.320028"
                                 z3="-2.796164"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.625151"
                                 y3="1.627496"
                                 z3="-2.55082"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.206394"
                                 y3="-1.205176"
                                 z3="-0.765697"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.725148"
                                 y3="-0.090768"
                                 z3="0.227976"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.246252"
                                 y3="1.54676"
                                 z3="0.833658"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH6MoO5.H2O/c2-1(3,4,5)6;/h2-4H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3OO1O3HHHHHHHH/rB:s1;s1;s1;;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9664,.2261,.0235;-1.0028,.0129,1.7171;1.039,-.2853,-.453;-2.6127,1.5172,.083;-1.2813,1.029,-2.1364;-1.5817,-1.2394,-.6024;.1891,2.1779,.0496;.9222,2.3678,-.5734;-.3346,3.0067,.1066;-3.0787,1.7311,-.7558;-1.4388,.32,-2.7962;-.6252,1.6275,-2.5508;1.2064,-1.2052,-.7657;1.7251,-.0908,.228;-3.2463,1.5468,.8337;/R:/0/N:1,3,4,7,2,6;5/E:(2,3,4)(5,6);/CRV:2.3,3.3,4.3,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63502973</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00634055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00634055</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207272</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05044880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01931492</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967179"
                                 y3="0.240762"
                                 z3="0.010051"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.005822"
                                 y3="0.031528"
                                 z3="1.705438"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.044772"
                                 y3="-0.2826"
                                 z3="-0.445772"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.607799"
                                 y3="1.543559"
                                 z3="0.082619"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.282519"
                                 y3="1.016716"
                                 z3="-2.131122"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.580532"
                                 y3="-1.228587"
                                 z3="-0.610654"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.201752"
                                 y3="2.165269"
                                 z3="0.02872"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.913412"
                                 y3="2.36368"
                                 z3="-0.61593"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.292131"
                                 y3="3.005375"
                                 z3="0.150211"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.098886"
                                 y3="1.706352"
                                 z3="-0.754688"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.407511"
                                 y3="0.310084"
                                 z3="-2.800317"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.675599"
                                 y3="1.665865"
                                 z3="-2.544126"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.202361"
                                 y3="-1.206721"
                                 z3="-0.748904"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.717585"
                                 y3="-0.10523"
                                 z3="0.253529"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.24842"
                                 y3="1.516358"
                                 z3="0.828673"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9672,.2408,.0101;-1.0058,.0315,1.7054;1.0448,-.2826,-.4458;-2.6078,1.5436,.0826;-1.2825,1.0167,-2.1311;-1.5805,-1.2286,-.6107;.2018,2.1653,.0287;.9134,2.3637,-.6159;-.2921,3.0054,.1502;-3.0989,1.7064,-.7547;-1.4075,.3101,-2.8003;-.6756,1.6659,-2.5441;1.2024,-1.2067,-.7489;1.7176,-.1052,.2535;-3.2484,1.5164,.8287;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63527495</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01181417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01181417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270196</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05161766</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01735169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968315"
                                 y3="0.242856"
                                 z3="0.009024"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.015583"
                                 y3="0.053147"
                                 z3="1.707026"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.046256"
                                 y3="-0.292699"
                                 z3="-0.445107"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.611373"
                                 y3="1.564566"
                                 z3="0.082067"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.277052"
                                 y3="1.001633"
                                 z3="-2.142641"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.576948"
                                 y3="-1.2364"
                                 z3="-0.592632"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.215198"
                                 y3="2.172919"
                                 z3="0.028305"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.906228"
                                 y3="2.3848"
                                 z3="-0.634692"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.253028"
                                 y3="3.018598"
                                 z3="0.201828"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.120389"
                                 y3="1.68428"
                                 z3="-0.753705"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.377841"
                                 y3="0.301139"
                                 z3="-2.822109"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.711454"
                                 y3="1.691333"
                                 z3="-2.547892"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.187037"
                                 y3="-1.221051"
                                 z3="-0.740241"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733595"
                                 y3="-0.122154"
                                 z3="0.24025"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.262847"
                                 y3="1.499441"
                                 z3="0.818247"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9683,.2429,.009;-1.0156,.0531,1.707;1.0463,-.2927,-.4451;-2.6114,1.5646,.0821;-1.2771,1.0016,-2.1426;-1.5769,-1.2364,-.5926;.2152,2.1729,.0283;.9062,2.3848,-.6347;-.253,3.0186,.2018;-3.1204,1.6843,-.7537;-1.3778,.3011,-2.8221;-.7115,1.6913,-2.5479;1.187,-1.2211,-.7402;1.7336,-.1222,.2402;-3.2628,1.4994,.8182;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63584601</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00725049</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00725049</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00204873</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07057121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02632184</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968352"
                                 y3="0.253525"
                                 z3="-0.000366"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.026071"
                                 y3="0.091026"
                                 z3="1.699901"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.048611"
                                 y3="-0.301155"
                                 z3="-0.446276"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.619661"
                                 y3="1.590529"
                                 z3="0.083022"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.268751"
                                 y3="0.985292"
                                 z3="-2.152691"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.570881"
                                 y3="-1.2355"
                                 z3="-0.580734"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.240422"
                                 y3="2.173514"
                                 z3="0.013966"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.89802"
                                 y3="2.402867"
                                 z3="-0.675796"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.182496"
                                 y3="3.020982"
                                 z3="0.2724"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.152095"
                                 y3="1.648605"
                                 z3="-0.744864"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.331226"
                                 y3="0.295106"
                                 z3="-2.845978"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.777966"
                                 y3="1.734367"
                                 z3="-2.548938"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.170796"
                                 y3="-1.241101"
                                 z3="-0.712313"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.731822"
                                 y3="-0.135896"
                                 z3="0.242735"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.278688"
                                 y3="1.460248"
                                 z3="0.80366"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9684,.2535,-.0004;-1.0261,.091,1.6999;1.0486,-.3012,-.4463;-2.6197,1.5905,.083;-1.2688,.9853,-2.1527;-1.5709,-1.2355,-.5807;.2404,2.1735,.014;.898,2.4029,-.6758;-.1825,3.021,.2724;-3.1521,1.6486,-.7449;-1.3312,.2951,-2.846;-.778,1.7344,-2.5489;1.1708,-1.2411,-.7123;1.7318,-.1359,.2427;-3.2787,1.4602,.8037;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63603080</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00911551</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216392</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00911551</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216392</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01185779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484120</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.96627"
                                 y3="0.248134"
                                 z3="0.001566"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.023934"
                                 y3="0.09233"
                                 z3="1.702213"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.047268"
                                 y3="-0.30696"
                                 z3="-0.450034"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.625477"
                                 y3="1.578671"
                                 z3="0.082834"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.264132"
                                 y3="0.986153"
                                 z3="-2.15569"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.56891"
                                 y3="-1.242014"
                                 z3="-0.575551"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.240091"
                                 y3="2.176381"
                                 z3="0.013669"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.893675"
                                 y3="2.409346"
                                 z3="-0.678175"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.186782"
                                 y3="3.020519"
                                 z3="0.274879"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.148393"
                                 y3="1.656253"
                                 z3="-0.74935"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.330788"
                                 y3="0.301907"
                                 z3="-2.854299"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.774978"
                                 y3="1.73708"
                                 z3="-2.550997"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.169748"
                                 y3="-1.250379"
                                 z3="-0.703017"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.729706"
                                 y3="-0.131651"
                                 z3="0.237122"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.277339"
                                 y3="1.466638"
                                 z3="0.812556"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9663,.2481,.0016;-1.0239,.0923,1.7022;1.0473,-.307,-.45;-2.6255,1.5787,.0828;-1.2641,.9862,-2.1557;-1.5689,-1.242,-.5756;.2401,2.1764,.0137;.8937,2.4093,-.6782;-.1868,3.0205,.2749;-3.1484,1.6563,-.7493;-1.3308,.3019,-2.8543;-.775,1.7371,-2.551;1.1697,-1.2504,-.703;1.7297,-.1317,.2371;-3.2773,1.4666,.8126;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63628666</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391723</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127902</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05098371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01760708</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.965342"
                                 y3="0.252656"
                                 z3="-0.004155"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.021326"
                                 y3="0.11678"
                                 z3="1.69813"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.044758"
                                 y3="-0.318868"
                                 z3="-0.448214"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.63014"
                                 y3="1.584108"
                                 z3="0.07499"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.257799"
                                 y3="0.980645"
                                 z3="-2.154335"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.573273"
                                 y3="-1.240652"
                                 z3="-0.56757"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.252419"
                                 y3="2.171174"
                                 z3="0.000963"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.874236"
                                 y3="2.424996"
                                 z3="-0.712667"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.14401"
                                 y3="3.007718"
                                 z3="0.325863"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.146277"
                                 y3="1.64055"
                                 z3="-0.761901"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.310751"
                                 y3="0.309313"
                                 z3="-2.866864"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.821946"
                                 y3="1.765417"
                                 z3="-2.545912"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.163169"
                                 y3="-1.270056"
                                 z3="-0.674694"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.723752"
                                 y3="-0.122744"
                                 z3="0.238684"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.273985"
                                 y3="1.44137"
                                 z3="0.80541"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9653,.2527,-.0042;-1.0213,.1168,1.6981;1.0448,-.3189,-.4482;-2.6301,1.5841,.075;-1.2578,.9806,-2.1543;-1.5733,-1.2407,-.5676;.2524,2.1712,.001;.8742,2.425,-.7127;-.144,3.0077,.3259;-3.1463,1.6405,-.7619;-1.3108,.3093,-2.8669;-.8219,1.7654,-2.5459;1.1632,-1.2701,-.6747;1.7238,-.1227,.2387;-3.274,1.4414,.8054;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63638516</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00368792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099938</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00368792</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099938</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03523187</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01069036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.963148"
                                 y3="0.253172"
                                 z3="-0.005385"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.014952"
                                 y3="0.133671"
                                 z3="1.69777"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.042165"
                                 y3="-0.329863"
                                 z3="-0.450797"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.638381"
                                 y3="1.577379"
                                 z3="0.067281"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.250286"
                                 y3="0.979254"
                                 z3="-2.154145"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.576261"
                                 y3="-1.242185"
                                 z3="-0.556116"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.261887"
                                 y3="2.16859"
                                 z3="-0.004248"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.861633"
                                 y3="2.440563"
                                 z3="-0.729923"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.117386"
                                 y3="2.996521"
                                 z3="0.361095"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.149613"
                                 y3="1.633191"
                                 z3="-0.772246"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.306618"
                                 y3="0.315322"
                                 z3="-2.873448"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.83889"
                                 y3="1.778236"
                                 z3="-2.543608"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.163564"
                                 y3="-1.28478"
                                 z3="-0.660076"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.719646"
                                 y3="-0.113091"
                                 z3="0.23182"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.279875"
                                 y3="1.436429"
                                 z3="0.799752"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9631,.2532,-.0054;-1.015,.1337,1.6978;1.0422,-.3299,-.4508;-2.6384,1.5774,.0673;-1.2503,.9793,-2.1541;-1.5763,-1.2422,-.5561;.2619,2.1686,-.0042;.8616,2.4406,-.7299;-.1174,2.9965,.3611;-3.1496,1.6332,-.7722;-1.3066,.3153,-2.8734;-.8389,1.7782,-2.5436;1.1636,-1.2848,-.6601;1.7196,-.1131,.2318;-3.2799,1.4364,.7998;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63652464</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00475448</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00475448</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138339</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10681544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03327230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.95864"
                                 y3="0.257753"
                                 z3="-0.012834"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.99747"
                                 y3="0.185246"
                                 z3="1.69262"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.033153"
                                 y3="-0.359998"
                                 z3="-0.459896"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.662036"
                                 y3="1.562799"
                                 z3="0.044868"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.228408"
                                 y3="0.974924"
                                 z3="-2.156365"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.588182"
                                 y3="-1.243393"
                                 z3="-0.525714"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.288924"
                                 y3="2.161786"
                                 z3="-0.01923"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.817334"
                                 y3="2.491839"
                                 z3="-0.7753"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.023889"
                                 y3="2.953951"
                                 z3="0.46791"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.164293"
                                 y3="1.608036"
                                 z3="-0.799867"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.286286"
                                 y3="0.324277"
                                 z3="-2.887609"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.890226"
                                 y3="1.812965"
                                 z3="-2.533945"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.161992"
                                 y3="-1.3251"
                                 z3="-0.610561"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.709081"
                                 y3="-0.082213"
                                 z3="0.202218"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.297569"
                                 y3="1.419537"
                                 z3="0.781432"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9586,.2578,-.0128;-.9975,.1852,1.6926;1.0332,-.36,-.4599;-2.662,1.5628,.0449;-1.2284,.9749,-2.1564;-1.5882,-1.2434,-.5257;.2889,2.1618,-.0192;.8173,2.4918,-.7753;-.0239,2.954,.4679;-3.1643,1.608,-.7999;-1.2863,.3243,-2.8876;-.8902,1.813,-2.5339;1.162,-1.3251,-.6106;1.7091,-.0822,.2022;-3.2976,1.4195,.7814;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63677413</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01128643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01128643</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276754</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06050443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01919281</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.957628"
                                 y3="0.261197"
                                 z3="-0.01671"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.987637"
                                 y3="0.215614"
                                 z3="1.689803"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.027244"
                                 y3="-0.375208"
                                 z3="-0.463205"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.674238"
                                 y3="1.555993"
                                 z3="0.030593"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.215209"
                                 y3="0.972537"
                                 z3="-2.157099"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.597134"
                                 y3="-1.243059"
                                 z3="-0.507578"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.302305"
                                 y3="2.157456"
                                 z3="-0.02434"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.790727"
                                 y3="2.521881"
                                 z3="-0.791062"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.036615"
                                 y3="2.92429"
                                 z3="0.526894"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.175928"
                                 y3="1.589796"
                                 z3="-0.814918"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.278946"
                                 y3="0.330634"
                                 z3="-2.89516"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.917398"
                                 y3="1.826145"
                                 z3="-2.533466"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.162176"
                                 y3="-1.343665"
                                 z3="-0.582754"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.707265"
                                 y3="-0.06317"
                                 z3="0.178865"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.308729"
                                 y3="1.411968"
                                 z3="0.767863"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9576,.2612,-.0167;-.9876,.2156,1.6898;1.0272,-.3752,-.4632;-2.6742,1.556,.0306;-1.2152,.9725,-2.1571;-1.5971,-1.2431,-.5076;.3023,2.1575,-.0243;.7907,2.5219,-.7911;.0366,2.9243,.5269;-3.1759,1.5898,-.8149;-1.2789,.3306,-2.8952;-.9174,1.8261,-2.5335;1.1622,-1.3437,-.5828;1.7073,-.0632,.1789;-3.3087,1.412,.7679;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63687367</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01211776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00293634</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01211776</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00293634</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23237185</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06762529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.960806"
                                 y3="0.275219"
                                 z3="-0.032838"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.951884"
                                 y3="0.319746"
                                 z3="1.674255"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.000872"
                                 y3="-0.420834"
                                 z3="-0.47439"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.718346"
                                 y3="1.534953"
                                 z3="-0.016518"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.165875"
                                 y3="0.969476"
                                 z3="-2.161486"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.635986"
                                 y3="-1.23617"
                                 z3="-0.449188"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.336348"
                                 y3="2.146167"
                                 z3="-0.041212"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.677894"
                                 y3="2.638259"
                                 z3="-0.81494"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.268987"
                                 y3="2.787946"
                                 z3="0.697356"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.224557"
                                 y3="1.526669"
                                 z3="-0.859822"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.240268"
                                 y3="0.334238"
                                 z3="-2.902999"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.984845"
                                 y3="1.861793"
                                 z3="-2.520917"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.162455"
                                 y3="-1.391625"
                                 z3="-0.485519"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.699466"
                                 y3="0.006249"
                                 z3="0.072831"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.34997"
                                 y3="1.390323"
                                 z3="0.723113"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9608,.2752,-.0328;-.9519,.3197,1.6743;1.0009,-.4208,-.4744;-2.7183,1.535,-.0165;-1.1659,.9695,-2.1615;-1.636,-1.2362,-.4492;.3363,2.1462,-.0412;.6779,2.6383,-.8149;.269,2.7879,.6974;-3.2246,1.5267,-.8598;-1.2403,.3342,-2.903;-.9848,1.8618,-2.5209;1.1625,-1.3916,-.4855;1.6995,.0062,.0728;-3.35,1.3903,.7231;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63701281</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01358369</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378680</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01358369</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378680</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29863565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09985152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.983376"
                                 y3="0.260251"
                                 z3="-0.013671"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.250519"
                                 y3="0.558296"
                                 z3="1.646909"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.968124"
                                 y3="-0.383079"
                                 z3="-0.566042"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.75032"
                                 y3="1.496772"
                                 z3="0.088389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.008591"
                                 y3="0.924288"
                                 z3="-2.165507"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.705159"
                                 y3="-1.23141"
                                 z3="-0.424593"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.252686"
                                 y3="2.171678"
                                 z3="-0.076521"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.561765"
                                 y3="2.662383"
                                 z3="-0.865163"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.453961"
                                 y3="2.64308"
                                 z3="0.759453"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.292957"
                                 y3="1.495705"
                                 z3="-0.732109"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.03408"
                                 y3="0.289748"
                                 z3="-2.911328"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.789618"
                                 y3="1.803793"
                                 z3="-2.535087"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.153271"
                                 y3="-1.349343"
                                 z3="-0.584807"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.690542"
                                 y3="0.057651"
                                 z3="-0.062829"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.352248"
                                 y3="1.342594"
                                 z3="0.850634"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9834,.2603,-.0137;-1.2505,.5583,1.6469;.9681,-.3831,-.566;-2.7503,1.4968,.0884;-1.0086,.9243,-2.1655;-1.7052,-1.2314,-.4246;.2527,2.1717,-.0765;.5618,2.6624,-.8652;.454,2.6431,.7595;-3.293,1.4957,-.7321;-1.0341,.2897,-2.9113;-.7896,1.8038,-2.5351;1.1533,-1.3493,-.5848;1.6905,.0577,-.0628;-3.3522,1.3426,.8506;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.62546695</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03907256</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01233705</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03907256</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01233705</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14612926</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05507288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.962902"
                                 y3="0.256423"
                                 z3="-0.023956"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.10439"
                                 y3="0.456135"
                                 z3="1.668846"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.998552"
                                 y3="-0.407922"
                                 z3="-0.514412"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.730088"
                                 y3="1.512004"
                                 z3="-0.00264"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.107896"
                                 y3="0.942939"
                                 z3="-2.153715"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.687697"
                                 y3="-1.237582"
                                 z3="-0.423532"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.264144"
                                 y3="2.172703"
                                 z3="-0.06089"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.57625"
                                 y3="2.709704"
                                 z3="-0.814361"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.48056"
                                 y3="2.664379"
                                 z3="0.757969"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.254226"
                                 y3="1.501237"
                                 z3="-0.835194"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.171695"
                                 y3="0.313587"
                                 z3="-2.901495"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.926424"
                                 y3="1.831473"
                                 z3="-2.521483"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.17678"
                                 y3="-1.375823"
                                 z3="-0.518959"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.708763"
                                 y3="0.03502"
                                 z3="0.002915"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.346248"
                                 y3="1.368133"
                                 z3="0.748635"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9629,.2564,-.024;-1.1044,.4561,1.6688;.9986,-.4079,-.5144;-2.7301,1.512,-.0026;-1.1079,.9429,-2.1537;-1.6877,-1.2376,-.4235;.2641,2.1727,-.0609;.5763,2.7097,-.8144;.4806,2.6644,.758;-3.2542,1.5012,-.8352;-1.1717,.3136,-2.9015;-.9264,1.8315,-2.5215;1.1768,-1.3758,-.519;1.7088,.035,.0029;-3.3462,1.3681,.7486;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63480901</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02499296</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632072</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02499296</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00632072</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19607949</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05970364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.946015"
                                 y3="0.275835"
                                 z3="-0.023628"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.908311"
                                 y3="0.30188"
                                 z3="1.684976"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.007602"
                                 y3="-0.430084"
                                 z3="-0.473836"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.682693"
                                 y3="1.553059"
                                 z3="-0.085575"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.158851"
                                 y3="0.956704"
                                 z3="-2.137725"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.658681"
                                 y3="-1.235353"
                                 z3="-0.388367"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.293538"
                                 y3="2.171476"
                                 z3="-0.03369"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.51074"
                                 y3="2.72716"
                                 z3="-0.812098"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.373391"
                                 y3="2.649486"
                                 z3="0.818705"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.208912"
                                 y3="1.518481"
                                 z3="-0.91698"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.29599"
                                 y3="0.34037"
                                 z3="-2.887168"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.002779"
                                 y3="1.836128"
                                 z3="-2.537769"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.185122"
                                 y3="-1.396176"
                                 z3="-0.443117"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.740952"
                                 y3="0.019576"
                                 z3="0.000116"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.335629"
                                 y3="1.453867"
                                 z3="0.643884"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.946,.2758,-.0236;-.9083,.3019,1.685;1.0076,-.4301,-.4738;-2.6827,1.5531,-.0856;-1.1589,.9567,-2.1377;-1.6587,-1.2354,-.3884;.2935,2.1715,-.0337;.5107,2.7272,-.8121;.3734,2.6495,.8187;-3.2089,1.5185,-.917;-1.296,.3404,-2.8872;-1.0028,1.8361,-2.5378;1.1851,-1.3962,-.4431;1.741,.0196,.0001;-3.3356,1.4539,.6439;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63565116</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02101167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02101167</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00617015</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06064873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01958955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.952368"
                                 y3="0.277035"
                                 z3="-0.030815"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.921657"
                                 y3="0.321035"
                                 z3="1.675187"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.999013"
                                 y3="-0.436796"
                                 z3="-0.469358"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.70654"
                                 y3="1.536539"
                                 z3="-0.067112"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.160637"
                                 y3="0.960646"
                                 z3="-2.15606"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.655171"
                                 y3="-1.23257"
                                 z3="-0.410622"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.304012"
                                 y3="2.170632"
                                 z3="-0.03636"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.571389"
                                 y3="2.743463"
                                 z3="-0.781846"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.402232"
                                 y3="2.700385"
                                 z3="0.781334"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.223664"
                                 y3="1.495504"
                                 z3="-0.902665"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.289353"
                                 y3="0.335332"
                                 z3="-2.899858"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.002002"
                                 y3="1.84572"
                                 z3="-2.545261"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.168397"
                                 y3="-1.405864"
                                 z3="-0.43907"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.725298"
                                 y3="0.014243"
                                 z3="0.018938"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.345465"
                                 y3="1.417106"
                                 z3="0.671294"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9524,.277,-.0308;-.9217,.321,1.6752;.999,-.4368,-.4694;-2.7065,1.5365,-.0671;-1.1606,.9606,-2.1561;-1.6552,-1.2326,-.4106;.304,2.1706,-.0364;.5714,2.7435,-.7818;.4022,2.7004,.7813;-3.2237,1.4955,-.9027;-1.2894,.3353,-2.8999;-1.002,1.8457,-2.5453;1.1684,-1.4059,-.4391;1.7253,.0142,.0189;-3.3455,1.4171,.6713;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63729569</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644052</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245861</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644052</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245861</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16066340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05165069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.978703"
                                 y3="0.275236"
                                 z3="-0.012848"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.006476"
                                 y3="0.397776"
                                 z3="1.69246"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.962622"
                                 y3="-0.414644"
                                 z3="-0.525799"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.73204"
                                 y3="1.5292"
                                 z3="0.012183"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.060767"
                                 y3="0.925417"
                                 z3="-2.18727"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.678424"
                                 y3="-1.228977"
                                 z3="-0.415135"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.298023"
                                 y3="2.171639"
                                 z3="-0.021617"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.547785"
                                 y3="2.728306"
                                 z3="-0.779158"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.359017"
                                 y3="2.701149"
                                 z3="0.797049"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.264829"
                                 y3="1.49807"
                                 z3="-0.814397"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.191753"
                                 y3="0.300487"
                                 z3="-2.930522"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.841338"
                                 y3="1.785288"
                                 z3="-2.60197"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.139392"
                                 y3="-1.382875"
                                 z3="-0.49688"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.712603"
                                 y3="0.040188"
                                 z3="-0.075996"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.351626"
                                 y3="1.416149"
                                 z3="0.767626"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9787,.2752,-.0128;-1.0065,.3978,1.6925;.9626,-.4146,-.5258;-2.732,1.5292,.0122;-1.0608,.9254,-2.1873;-1.6784,-1.229,-.4151;.298,2.1716,-.0216;.5478,2.7283,-.7792;.359,2.7011,.797;-3.2648,1.4981,-.8144;-1.1918,.3005,-2.9305;-.8413,1.7853,-2.602;1.1394,-1.3829,-.4969;1.7126,.0402,-.076;-3.3516,1.4161,.7676;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63635104</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02090556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00604209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02090556</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00604209</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04010521</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01575099</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.972554"
                                 y3="0.272074"
                                 z3="-0.015587"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.972269"
                                 y3="0.364446"
                                 z3="1.689674"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.970993"
                                 y3="-0.422342"
                                 z3="-0.511881"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.719046"
                                 y3="1.530165"
                                 z3="-0.015686"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.086343"
                                 y3="0.9369"
                                 z3="-2.175369"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.674096"
                                 y3="-1.234723"
                                 z3="-0.409512"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.294408"
                                 y3="2.168796"
                                 z3="-0.023558"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.546815"
                                 y3="2.737685"
                                 z3="-0.778179"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.356596"
                                 y3="2.70621"
                                 z3="0.792986"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.249996"
                                 y3="1.501471"
                                 z3="-0.843559"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.231859"
                                 y3="0.311157"
                                 z3="-2.915328"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.870567"
                                 y3="1.800124"
                                 z3="-2.584887"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.148178"
                                 y3="-1.389637"
                                 z3="-0.476608"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.717514"
                                 y3="0.033966"
                                 z3="-0.060845"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.34429"
                                 y3="1.426115"
                                 z3="0.736065"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9726,.2721,-.0156;-.9723,.3644,1.6897;.971,-.4223,-.5119;-2.719,1.5302,-.0157;-1.0863,.9369,-2.1754;-1.6741,-1.2347,-.4095;.2944,2.1688,-.0236;.5468,2.7377,-.7782;.3566,2.7062,.793;-3.25,1.5015,-.8436;-1.2319,.3112,-2.9153;-.8706,1.8001,-2.5849;1.1482,-1.3896,-.4766;1.7175,.034,-.0608;-3.3443,1.4261,.7361;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63730366</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01255231</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01255231</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336198</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06056064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02099612</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.964372"
                                 y3="0.266339"
                                 z3="-0.021505"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.941038"
                                 y3="0.318832"
                                 z3="1.685585"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.985228"
                                 y3="-0.428203"
                                 z3="-0.498955"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.696301"
                                 y3="1.531826"
                                 z3="-0.049174"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.120392"
                                 y3="0.950995"
                                 z3="-2.156372"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.662812"
                                 y3="-1.243818"
                                 z3="-0.410416"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.287673"
                                 y3="2.16097"
                                 z3="-0.028541"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.552951"
                                 y3="2.734434"
                                 z3="-0.774034"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.342149"
                                 y3="2.70906"
                                 z3="0.781214"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.229591"
                                 y3="1.517449"
                                 z3="-0.876076"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.292419"
                                 y3="0.327336"
                                 z3="-2.893136"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.907739"
                                 y3="1.815112"
                                 z3="-2.564753"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.166699"
                                 y3="-1.393663"
                                 z3="-0.440822"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.72446"
                                 y3="0.034619"
                                 z3="-0.042468"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.331012"
                                 y3="1.44112"
                                 z3="0.69718"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9644,.2663,-.0215;-.941,.3188,1.6856;.9852,-.4282,-.499;-2.6963,1.5318,-.0492;-1.1204,.951,-2.1564;-1.6628,-1.2438,-.4104;.2877,2.161,-.0285;.553,2.7344,-.774;.3421,2.7091,.7812;-3.2296,1.5174,-.8761;-1.2924,.3273,-2.8931;-.9077,1.8151,-2.5648;1.1667,-1.3937,-.4408;1.7245,.0346,-.0425;-3.331,1.4411,.6972;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63762846</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374463</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146765</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03928466</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01073031</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966757"
                                 y3="0.270891"
                                 z3="-0.024703"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.958958"
                                 y3="0.311354"
                                 z3="1.684027"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.987567"
                                 y3="-0.421447"
                                 z3="-0.496732"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.698087"
                                 y3="1.535662"
                                 z3="-0.037298"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.128922"
                                 y3="0.951739"
                                 z3="-2.1631"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.646182"
                                 y3="-1.244347"
                                 z3="-0.426555"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.292502"
                                 y3="2.158804"
                                 z3="-0.027617"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.592236"
                                 y3="2.71702"
                                 z3="-0.774975"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.328295"
                                 y3="2.730566"
                                 z3="0.768598"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.233378"
                                 y3="1.518754"
                                 z3="-0.863364"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.285259"
                                 y3="0.320839"
                                 z3="-2.896707"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.923963"
                                 y3="1.816951"
                                 z3="-2.573263"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.161801"
                                 y3="-1.388462"
                                 z3="-0.444492"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.72494"
                                 y3="0.028683"
                                 z3="-0.024644"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.33235"
                                 y3="1.435402"
                                 z3="0.708551"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9668,.2709,-.0247;-.959,.3114,1.684;.9876,-.4214,-.4967;-2.6981,1.5357,-.0373;-1.1289,.9517,-2.1631;-1.6462,-1.2443,-.4266;.2925,2.1588,-.0276;.5922,2.717,-.775;.3283,2.7306,.7686;-3.2334,1.5188,-.8634;-1.2853,.3208,-2.8967;-.924,1.817,-2.5733;1.1618,-1.3885,-.4445;1.7249,.0287,-.0246;-3.3323,1.4354,.7086;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63780237</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00301390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00301390</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094723</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03217047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00920930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968339"
                                 y3="0.275496"
                                 z3="-0.026215"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.972029"
                                 y3="0.300852"
                                 z3="1.682944"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.989811"
                                 y3="-0.416608"
                                 z3="-0.491997"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.697306"
                                 y3="1.536339"
                                 z3="-0.030869"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.138802"
                                 y3="0.953996"
                                 z3="-2.168007"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.627619"
                                 y3="-1.245604"
                                 z3="-0.439855"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.298522"
                                 y3="2.154566"
                                 z3="-0.023615"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.624406"
                                 y3="2.695458"
                                 z3="-0.77316"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.309008"
                                 y3="2.743812"
                                 z3="0.760412"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.230857"
                                 y3="1.522651"
                                 z3="-0.85782"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.292307"
                                 y3="0.319177"
                                 z3="-2.898811"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.938653"
                                 y3="1.818198"
                                 z3="-2.583151"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.161193"
                                 y3="-1.383959"
                                 z3="-0.437998"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.728112"
                                 y3="0.030446"
                                 z3="-0.018966"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.331657"
                                 y3="1.437589"
                                 z3="0.714835"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9683,.2755,-.0262;-.972,.3009,1.6829;.9898,-.4166,-.492;-2.6973,1.5363,-.0309;-1.1388,.954,-2.168;-1.6276,-1.2456,-.4399;.2985,2.1546,-.0236;.6244,2.6955,-.7732;.309,2.7438,.7604;-3.2309,1.5227,-.8578;-1.2923,.3192,-2.8988;-.9387,1.8182,-2.5832;1.1612,-1.384,-.438;1.7281,.0304,-.019;-3.3317,1.4376,.7148;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63789461</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00271597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00271597</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05291616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01744487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.971802"
                                 y3="0.288145"
                                 z3="-0.034754"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.981685"
                                 y3="0.309725"
                                 z3="1.674513"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.98634"
                                 y3="-0.423577"
                                 z3="-0.483421"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.710154"
                                 y3="1.532615"
                                 z3="-0.037574"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.140499"
                                 y3="0.959196"
                                 z3="-2.177382"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60683"
                                 y3="-1.244611"
                                 z3="-0.443935"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.316512"
                                 y3="2.147904"
                                 z3="-0.021121"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.637569"
                                 y3="2.70254"
                                 z3="-0.765027"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.361377"
                                 y3="2.712377"
                                 z3="0.780364"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.242418"
                                 y3="1.507042"
                                 z3="-0.864742"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.292073"
                                 y3="0.320899"
                                 z3="-2.905636"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.99082"
                                 y3="1.833037"
                                 z3="-2.594369"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.160444"
                                 y3="-1.386627"
                                 z3="-0.385082"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.729045"
                                 y3="0.049514"
                                 z3="-0.044345"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.34152"
                                 y3="1.43423"
                                 z3="0.710238"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9718,.2881,-.0348;-.9817,.3097,1.6745;.9863,-.4236,-.4834;-2.7102,1.5326,-.0376;-1.1405,.9592,-2.1774;-1.6068,-1.2446,-.4439;.3165,2.1479,-.0211;.6376,2.7025,-.765;.3614,2.7124,.7804;-3.2424,1.507,-.8647;-1.2921,.3209,-2.9056;-.9908,1.833,-2.5944;1.1604,-1.3866,-.3851;1.729,.0495,-.0443;-3.3415,1.4342,.7102;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63797085</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00512692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138759</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00512692</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138759</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02603898</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00741735</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.970797"
                                 y3="0.284624"
                                 z3="-0.031291"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.986149"
                                 y3="0.30058"
                                 z3="1.677774"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.990409"
                                 y3="-0.420247"
                                 z3="-0.481408"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.703073"
                                 y3="1.532021"
                                 z3="-0.036162"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.144398"
                                 y3="0.961591"
                                 z3="-2.173124"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.605366"
                                 y3="-1.24555"
                                 z3="-0.452306"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.309531"
                                 y3="2.147253"
                                 z3="-0.022565"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.642162"
                                 y3="2.684938"
                                 z3="-0.771222"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.335338"
                                 y3="2.724295"
                                 z3="0.769755"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.23659"
                                 y3="1.512492"
                                 z3="-0.862916"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.305358"
                                 y3="0.324674"
                                 z3="-2.900773"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.975323"
                                 y3="1.831127"
                                 z3="-2.591183"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.164325"
                                 y3="-1.384281"
                                 z3="-0.392718"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.732804"
                                 y3="0.048314"
                                 z3="-0.037043"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.334031"
                                 y3="1.440577"
                                 z3="0.712909"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9708,.2846,-.0313;-.9861,.3006,1.6778;.9904,-.4202,-.4814;-2.7031,1.532,-.0362;-1.1444,.9616,-2.1731;-1.6054,-1.2455,-.4523;.3095,2.1473,-.0226;.6422,2.6849,-.7712;.3353,2.7243,.7698;-3.2366,1.5125,-.8629;-1.3054,.3247,-2.9008;-.9753,1.8311,-2.5912;1.1643,-1.3843,-.3927;1.7328,.0483,-.037;-3.334,1.4406,.7129;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63798786</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244820</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244820</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071641</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02482474</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00670205</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.969991"
                                 y3="0.283307"
                                 z3="-0.031772"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.989879"
                                 y3="0.299229"
                                 z3="1.677118"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.993079"
                                 y3="-0.425018"
                                 z3="-0.476608"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.703861"
                                 y3="1.526435"
                                 z3="-0.041261"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.141453"
                                 y3="0.967021"
                                 z3="-2.170584"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60395"
                                 y3="-1.244954"
                                 z3="-0.460865"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.305662"
                                 y3="2.145868"
                                 z3="-0.028251"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.632733"
                                 y3="2.683363"
                                 z3="-0.777893"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.352191"
                                 y3="2.711305"
                                 z3="0.770756"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.239552"
                                 y3="1.511447"
                                 z3="-0.866539"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.315877"
                                 y3="0.33212"
                                 z3="-2.896603"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.979212"
                                 y3="1.838578"
                                 z3="-2.586431"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.170987"
                                 y3="-1.386222"
                                 z3="-0.367893"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.735311"
                                 y3="0.056324"
                                 z3="-0.046104"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.332703"
                                 y3="1.443607"
                                 z3="0.710657"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.97,.2833,-.0318;-.9899,.2992,1.6771;.9931,-.425,-.4766;-2.7039,1.5264,-.0413;-1.1415,.967,-2.1706;-1.6039,-1.245,-.4609;.3057,2.1459,-.0283;.6327,2.6834,-.7779;.3522,2.7113,.7708;-3.2396,1.5114,-.8665;-1.3159,.3321,-2.8966;-.9792,1.8386,-2.5864;1.171,-1.3862,-.3679;1.7353,.0563,-.0461;-3.3327,1.4436,.7107;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63800979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188855</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061697</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00188855</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061697</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01277291</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00483996</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.969469"
                                 y3="0.281252"
                                 z3="-0.031656"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.995866"
                                 y3="0.292478"
                                 z3="1.677213"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.99684"
                                 y3="-0.425776"
                                 z3="-0.472278"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.703826"
                                 y3="1.524095"
                                 z3="-0.040498"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.137977"
                                 y3="0.970725"
                                 z3="-2.168523"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.601924"
                                 y3="-1.244223"
                                 z3="-0.472631"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.300223"
                                 y3="2.145173"
                                 z3="-0.034713"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.633042"
                                 y3="2.674413"
                                 z3="-0.787004"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.358127"
                                 y3="2.712124"
                                 z3="0.762376"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.242518"
                                 y3="1.513053"
                                 z3="-0.863709"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.323196"
                                 y3="0.340152"
                                 z3="-2.895537"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.98094"
                                 y3="1.843312"
                                 z3="-2.583858"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.175802"
                                 y3="-1.385842"
                                 z3="-0.35512"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.735999"
                                 y3="0.058439"
                                 z3="-0.03968"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.330835"
                                 y3="1.443035"
                                 z3="0.713343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9695,.2813,-.0317;-.9959,.2925,1.6772;.9968,-.4258,-.4723;-2.7038,1.5241,-.0405;-1.138,.9707,-2.1685;-1.6019,-1.2442,-.4726;.3002,2.1452,-.0347;.633,2.6744,-.787;.3581,2.7121,.7624;-3.2425,1.5131,-.8637;-1.3232,.3402,-2.8955;-.9809,1.8433,-2.5839;1.1758,-1.3858,-.3551;1.736,.0584,-.0397;-3.3308,1.443,.7133;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63801361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197941</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078153</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00197941</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078153</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06383222</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01679546</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.972153"
                                 y3="0.28723"
                                 z3="-0.040689"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.009888"
                                 y3="0.285755"
                                 z3="1.66805"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.997865"
                                 y3="-0.433099"
                                 z3="-0.46341"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.71691"
                                 y3="1.517817"
                                 z3="-0.044113"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.126738"
                                 y3="0.981823"
                                 z3="-2.176218"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.588704"
                                 y3="-1.242092"
                                 z3="-0.492233"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.301869"
                                 y3="2.142308"
                                 z3="-0.044424"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.637477"
                                 y3="2.668356"
                                 z3="-0.798827"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.412568"
                                 y3="2.685491"
                                 z3="0.764067"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.262849"
                                 y3="1.506316"
                                 z3="-0.862025"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.325659"
                                 y3="0.34271"
                                 z3="-2.892433"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.014504"
                                 y3="1.86783"
                                 z3="-2.578311"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.183059"
                                 y3="-1.383982"
                                 z3="-0.291288"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.73442"
                                 y3="0.076591"
                                 z3="-0.056437"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.336368"
                                 y3="1.439356"
                                 z3="0.716017"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9722,.2872,-.0407;-1.0099,.2858,1.6681;.9979,-.4331,-.4634;-2.7169,1.5178,-.0441;-1.1267,.9818,-2.1762;-1.5887,-1.2421,-.4922;.3019,2.1423,-.0444;.6375,2.6684,-.7988;.4126,2.6855,.7641;-3.2628,1.5063,-.862;-1.3257,.3427,-2.8924;-1.0145,1.8678,-2.5783;1.1831,-1.384,-.2913;1.7344,.0766,-.0564;-3.3364,1.4394,.716;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63805720</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00400427</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00400427</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128382</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02193514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00510887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.972724"
                                 y3="0.28702"
                                 z3="-0.041872"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.010146"
                                 y3="0.286232"
                                 z3="1.666958"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.997203"
                                 y3="-0.435486"
                                 z3="-0.461499"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.720647"
                                 y3="1.517206"
                                 z3="-0.045877"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.117349"
                                 y3="0.98176"
                                 z3="-2.17703"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.591202"
                                 y3="-1.241989"
                                 z3="-0.492172"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.300207"
                                 y3="2.143124"
                                 z3="-0.046205"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.633198"
                                 y3="2.672591"
                                 z3="-0.799361"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.434504"
                                 y3="2.677502"
                                 z3="0.764648"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.269198"
                                 y3="1.503071"
                                 z3="-0.862106"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.324184"
                                 y3="0.34902"
                                 z3="-2.896682"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.02503"
                                 y3="1.870036"
                                 z3="-2.578919"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.184613"
                                 y3="-1.383865"
                                 z3="-0.277672"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.732567"
                                 y3="0.080321"
                                 z3="-0.05991"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.338327"
                                 y3="1.435864"
                                 z3="0.715427"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9727,.287,-.0419;-1.0101,.2862,1.667;.9972,-.4355,-.4615;-2.7206,1.5172,-.0459;-1.1173,.9818,-2.177;-1.5912,-1.242,-.4922;.3002,2.1431,-.0462;.6332,2.6726,-.7994;.4345,2.6775,.7646;-3.2692,1.5031,-.8621;-1.3242,.349,-2.8967;-1.025,1.87,-2.5789;1.1846,-1.3839,-.2777;1.7326,.0803,-.0599;-3.3383,1.4359,.7154;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63811519</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092893</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236886</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00092893</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05444111</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01476299</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.975599"
                                 y3="0.287748"
                                 z3="-0.047106"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.025088"
                                 y3="0.281705"
                                 z3="1.661595"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.997216"
                                 y3="-0.438441"
                                 z3="-0.453227"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.727245"
                                 y3="1.519855"
                                 z3="-0.052599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.091601"
                                 y3="0.98541"
                                 z3="-2.181796"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.593292"
                                 y3="-1.239122"
                                 z3="-0.504546"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.288761"
                                 y3="2.147092"
                                 z3="-0.050864"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.631419"
                                 y3="2.663921"
                                 z3="-0.809051"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.488945"
                                 y3="2.655701"
                                 z3="0.763266"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.286647"
                                 y3="1.493538"
                                 z3="-0.861279"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.317496"
                                 y3="0.35173"
                                 z3="-2.895468"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.062203"
                                 y3="1.886863"
                                 z3="-2.56357"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.189056"
                                 y3="-1.378746"
                                 z3="-0.235935"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.7332"
                                 y3="0.095191"
                                 z3="-0.076621"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.335942"
                                 y3="1.429963"
                                 z3="0.714927"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9756,.2877,-.0471;-1.0251,.2817,1.6616;.9972,-.4384,-.4532;-2.7272,1.5199,-.0526;-1.0916,.9854,-2.1818;-1.5933,-1.2391,-.5045;.2888,2.1471,-.0509;.6314,2.6639,-.8091;.4889,2.6557,.7633;-3.2866,1.4935,-.8613;-1.3175,.3517,-2.8955;-1.0622,1.8869,-2.5636;1.1891,-1.3787,-.2359;1.7332,.0952,-.0766;-3.3359,1.43,.7149;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63809313</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00523310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154227</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00523310</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00154227</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08518632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02611700</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.979752"
                                 y3="0.291154"
                                 z3="-0.058537"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.050266"
                                 y3="0.273441"
                                 z3="1.649633"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.997118"
                                 y3="-0.444346"
                                 z3="-0.440776"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.738714"
                                 y3="1.52432"
                                 z3="-0.065248"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.04675"
                                 y3="0.999796"
                                 z3="-2.189365"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.594281"
                                 y3="-1.232171"
                                 z3="-0.530902"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.271488"
                                 y3="2.153779"
                                 z3="-0.058567"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.622078"
                                 y3="2.644179"
                                 z3="-0.831227"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.574131"
                                 y3="2.609814"
                                 z3="0.755448"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.318056"
                                 y3="1.479522"
                                 z3="-0.859117"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.299975"
                                 y3="0.34955"
                                 z3="-2.879475"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.12295"
                                 y3="1.916396"
                                 z3="-2.526455"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.197724"
                                 y3="-1.365991"
                                 z3="-0.160784"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.732911"
                                 y3="0.119407"
                                 z3="-0.110401"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.331222"
                                 y3="1.423559"
                                 z3="0.713499"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9798,.2912,-.0585;-1.0503,.2734,1.6496;.9971,-.4443,-.4408;-2.7387,1.5243,-.0652;-1.0468,.9998,-2.1894;-1.5943,-1.2322,-.5309;.2715,2.1538,-.0586;.6221,2.6442,-.8312;.5741,2.6098,.7554;-3.3181,1.4795,-.8591;-1.3,.3496,-2.8795;-1.1229,1.9164,-2.5265;1.1977,-1.366,-.1608;1.7329,.1194,-.1104;-3.3312,1.4236,.7135;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63757301</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01313808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01313808</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360709</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02103744</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00739772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.979036"
                                 y3="0.289975"
                                 z3="-0.055862"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.044198"
                                 y3="0.2759"
                                 z3="1.652312"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.996622"
                                 y3="-0.444986"
                                 z3="-0.438769"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.737564"
                                 y3="1.520932"
                                 z3="-0.064148"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.051553"
                                 y3="0.995784"
                                 z3="-2.186909"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.594529"
                                 y3="-1.234813"
                                 z3="-0.522244"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.27294"
                                 y3="2.152513"
                                 z3="-0.055921"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.635025"
                                 y3="2.65186"
                                 z3="-0.817453"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.572614"
                                 y3="2.619479"
                                 z3="0.753084"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.314004"
                                 y3="1.473174"
                                 z3="-0.859969"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.312878"
                                 y3="0.370587"
                                 z3="-2.896495"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.124446"
                                 y3="1.90376"
                                 z3="-2.547126"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.196164"
                                 y3="-1.369072"
                                 z3="-0.166393"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.730307"
                                 y3="0.116142"
                                 z3="-0.099598"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.33198"
                                 y3="1.421173"
                                 z3="0.713218"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.979,.29,-.0559;-1.0442,.2759,1.6523;.9966,-.445,-.4388;-2.7376,1.5209,-.0641;-1.0516,.9958,-2.1869;-1.5945,-1.2348,-.5222;.2729,2.1525,-.0559;.635,2.6519,-.8175;.5726,2.6195,.7531;-3.314,1.4732,-.86;-1.3129,.3706,-2.8965;-1.1244,1.9038,-2.5471;1.1962,-1.3691,-.1664;1.7303,.1161,-.0996;-3.332,1.4212,.7132;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63813491</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428440</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00428440</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00141084</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03007789</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00898932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.976405"
                                 y3="0.287231"
                                 z3="-0.052565"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.040291"
                                 y3="0.279769"
                                 z3="1.65581"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.997303"
                                 y3="-0.443676"
                                 z3="-0.439565"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.730202"
                                 y3="1.517644"
                                 z3="-0.066264"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.061238"
                                 y3="0.991497"
                                 z3="-2.190578"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.590141"
                                 y3="-1.240074"
                                 z3="-0.513504"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.273527"
                                 y3="2.155016"
                                 z3="-0.049124"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.65732"
                                 y3="2.645671"
                                 z3="-0.805716"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.542536"
                                 y3="2.633994"
                                 z3="0.763097"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.30394"
                                 y3="1.46668"
                                 z3="-0.863499"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.332912"
                                 y3="0.378716"
                                 z3="-2.906931"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.124553"
                                 y3="1.897447"
                                 z3="-2.559002"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.195629"
                                 y3="-1.371466"
                                 z3="-0.179763"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733124"
                                 y3="0.111358"
                                 z3="-0.09626"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.326275"
                                 y3="1.432602"
                                 z3="0.711592"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9764,.2872,-.0526;-1.0403,.2798,1.6558;.9973,-.4437,-.4396;-2.7302,1.5176,-.0663;-1.0612,.9915,-2.1906;-1.5901,-1.2401,-.5135;.2735,2.155,-.0491;.6573,2.6457,-.8057;.5425,2.634,.7631;-3.3039,1.4667,-.8635;-1.3329,.3787,-2.9069;-1.1246,1.8974,-2.559;1.1956,-1.3715,-.1798;1.7331,.1114,-.0963;-3.3263,1.4326,.7116;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63831783</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082880</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270711</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082880</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04505325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01248607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.973103"
                                 y3="0.283283"
                                 z3="-0.053364"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.047274"
                                 y3="0.282362"
                                 z3="1.654577"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.001084"
                                 y3="-0.437466"
                                 z3="-0.438754"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.721761"
                                 y3="1.515892"
                                 z3="-0.071563"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.057933"
                                 y3="0.993354"
                                 z3="-2.195667"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.585022"
                                 y3="-1.245207"
                                 z3="-0.512625"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.261268"
                                 y3="2.161958"
                                 z3="-0.052535"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.702374"
                                 y3="2.609311"
                                 z3="-0.804788"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.510487"
                                 y3="2.648979"
                                 z3="0.761016"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.301181"
                                 y3="1.453493"
                                 z3="-0.863682"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.353649"
                                 y3="0.386139"
                                 z3="-2.907576"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.140312"
                                 y3="1.905434"
                                 z3="-2.545608"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.198039"
                                 y3="-1.369122"
                                 z3="-0.192447"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.734381"
                                 y3="0.110902"
                                 z3="-0.079928"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.313914"
                                 y3="1.443098"
                                 z3="0.710672"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9731,.2833,-.0534;-1.0473,.2824,1.6546;1.0011,-.4375,-.4388;-2.7218,1.5159,-.0716;-1.0579,.9934,-2.1957;-1.585,-1.2452,-.5126;.2613,2.162,-.0525;.7024,2.6093,-.8048;.5105,2.649,.761;-3.3012,1.4535,-.8637;-1.3536,.3861,-2.9076;-1.1403,1.9054,-2.5456;1.198,-1.3691,-.1924;1.7344,.1109,-.0799;-3.3139,1.4431,.7107;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63845371</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090404</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257169</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090404</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06250951</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02154825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968041"
                                 y3="0.281167"
                                 z3="-0.063614"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.060949"
                                 y3="0.298094"
                                 z3="1.643305"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.006252"
                                 y3="-0.429311"
                                 z3="-0.435534"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.717773"
                                 y3="1.513586"
                                 z3="-0.091531"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.028366"
                                 y3="1.0072"
                                 z3="-2.207143"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.579852"
                                 y3="-1.250094"
                                 z3="-0.513368"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.236096"
                                 y3="2.179601"
                                 z3="-0.069185"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.761186"
                                 y3="2.546801"
                                 z3="-0.811255"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.501206"
                                 y3="2.63315"
                                 z3="0.758647"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.315004"
                                 y3="1.420648"
                                 z3="-0.867101"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.370461"
                                 y3="0.393493"
                                 z3="-2.892964"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.194962"
                                 y3="1.930917"
                                 z3="-2.491853"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.205098"
                                 y3="-1.360956"
                                 z3="-0.189697"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733891"
                                 y3="0.118985"
                                 z3="-0.064589"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.294838"
                                 y3="1.459127"
                                 z3="0.703608"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.968,.2812,-.0636;-1.0609,.2981,1.6433;1.0063,-.4293,-.4355;-2.7178,1.5136,-.0915;-1.0284,1.0072,-2.2071;-1.5799,-1.2501,-.5134;.2361,2.1796,-.0692;.7612,2.5468,-.8113;.5012,2.6332,.7586;-3.315,1.4206,-.8671;-1.3705,.3935,-2.893;-1.195,1.9309,-2.4919;1.2051,-1.361,-.1897;1.7339,.119,-.0646;-3.2948,1.4591,.7036;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63821318</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01022435</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01022435</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294681</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01913870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00624319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968876"
                                 y3="0.280089"
                                 z3="-0.060858"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.059211"
                                 y3="0.296583"
                                 z3="1.646114"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.006312"
                                 y3="-0.430824"
                                 z3="-0.432666"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.71947"
                                 y3="1.511055"
                                 z3="-0.08945"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.034068"
                                 y3="1.003157"
                                 z3="-2.20368"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.579863"
                                 y3="-1.251574"
                                 z3="-0.510522"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.239109"
                                 y3="2.176245"
                                 z3="-0.065887"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.765644"
                                 y3="2.560274"
                                 z3="-0.798021"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.51291"
                                 y3="2.641011"
                                 z3="0.752806"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.312908"
                                 y3="1.420198"
                                 z3="-0.868265"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.377168"
                                 y3="0.408444"
                                 z3="-2.905134"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.198122"
                                 y3="1.919751"
                                 z3="-2.510992"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.204591"
                                 y3="-1.363344"
                                 z3="-0.189534"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.733748"
                                 y3="0.11653"
                                 z3="-0.059822"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.299144"
                                 y3="1.454814"
                                 z3="0.703638"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9689,.2801,-.0609;-1.0592,.2966,1.6461;1.0063,-.4308,-.4327;-2.7195,1.5111,-.0895;-1.0341,1.0032,-2.2037;-1.5799,-1.2516,-.5105;.2391,2.1762,-.0659;.7656,2.5603,-.798;.5129,2.641,.7528;-3.3129,1.4202,-.8683;-1.3772,.4084,-2.9051;-1.1981,1.9198,-2.511;1.2046,-1.3633,-.1895;1.7337,.1165,-.0598;-3.2991,1.4548,.7036;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63856670</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245607</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091537</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02206115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00666078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967838"
                                 y3="0.279506"
                                 z3="-0.060618"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.055153"
                                 y3="0.31025"
                                 z3="1.646134"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.007366"
                                 y3="-0.426909"
                                 z3="-0.432455"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.721908"
                                 y3="1.507732"
                                 z3="-0.09564"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.03422"
                                 y3="1.003025"
                                 z3="-2.202897"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.577238"
                                 y3="-1.256189"
                                 z3="-0.498455"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.238627"
                                 y3="2.180531"
                                 z3="-0.070267"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.781679"
                                 y3="2.556121"
                                 z3="-0.794825"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.50553"
                                 y3="2.637546"
                                 z3="0.755422"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.316105"
                                 y3="1.408606"
                                 z3="-0.872994"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.382568"
                                 y3="0.413834"
                                 z3="-2.906419"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.203416"
                                 y3="1.921781"
                                 z3="-2.501004"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.204031"
                                 y3="-1.365484"
                                 z3="-0.211595"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.73501"
                                 y3="0.11068"
                                 z3="-0.045738"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.300314"
                                 y3="1.461379"
                                 z3="0.699078"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9678,.2795,-.0606;-1.0552,.3103,1.6461;1.0074,-.4269,-.4325;-2.7219,1.5077,-.0956;-1.0342,1.003,-2.2029;-1.5772,-1.2562,-.4985;.2386,2.1805,-.0703;.7817,2.5561,-.7948;.5055,2.6375,.7554;-3.3161,1.4086,-.873;-1.3826,.4138,-2.9064;-1.2034,1.9218,-2.501;1.204,-1.3655,-.2116;1.735,.1107,-.0457;-3.3003,1.4614,.6991;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63865674</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200873</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084447</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00200873</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084447</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03654548</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01321276</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966746"
                                 y3="0.2811"
                                 z3="-0.060786"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.055597"
                                 y3="0.329078"
                                 z3="1.645294"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.013987"
                                 y3="-0.417586"
                                 z3="-0.425345"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.728874"
                                 y3="1.499806"
                                 z3="-0.106154"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.039446"
                                 y3="1.005863"
                                 z3="-2.198379"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.561751"
                                 y3="-1.261713"
                                 z3="-0.492729"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.238207"
                                 y3="2.185552"
                                 z3="-0.085777"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.818225"
                                 y3="2.534973"
                                 z3="-0.793813"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.48962"
                                 y3="2.632357"
                                 z3="0.749912"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.326611"
                                 y3="1.389127"
                                 z3="-0.879202"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.400543"
                                 y3="0.425557"
                                 z3="-2.902924"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.211974"
                                 y3="1.929222"
                                 z3="-2.478811"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.205264"
                                 y3="-1.366273"
                                 z3="-0.24622"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.740826"
                                 y3="0.100114"
                                 z3="-0.011285"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.301101"
                                 y3="1.475233"
                                 z3="0.693945"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9667,.2811,-.0608;-1.0556,.3291,1.6453;1.014,-.4176,-.4253;-2.7289,1.4998,-.1062;-1.0394,1.0059,-2.1984;-1.5618,-1.2617,-.4927;.2382,2.1856,-.0858;.8182,2.535,-.7938;.4896,2.6324,.7499;-3.3266,1.3891,-.8792;-1.4005,.4256,-2.9029;-1.212,1.9292,-2.4788;1.2053,-1.3663,-.2462;1.7408,.1001,-.0113;-3.3011,1.4752,.6939;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63869309</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094669</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255579</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094669</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05237387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01237520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966798"
                                 y3="0.283151"
                                 z3="-0.05842"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.051614"
                                 y3="0.344949"
                                 z3="1.647586"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.017874"
                                 y3="-0.407234"
                                 z3="-0.422402"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.734183"
                                 y3="1.499677"
                                 z3="-0.108698"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.047316"
                                 y3="1.000175"
                                 z3="-2.193819"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.554261"
                                 y3="-1.265145"
                                 z3="-0.479789"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.239496"
                                 y3="2.191631"
                                 z3="-0.092686"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.841954"
                                 y3="2.531769"
                                 z3="-0.786478"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.477768"
                                 y3="2.642426"
                                 z3="0.744826"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.332988"
                                 y3="1.379483"
                                 z3="-0.879666"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.402222"
                                 y3="0.430101"
                                 z3="-2.909608"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.211858"
                                 y3="1.924916"
                                 z3="-2.475027"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.198057"
                                 y3="-1.366698"
                                 z3="-0.298593"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.744784"
                                 y3="0.078355"
                                 z3="0.028363"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.305209"
                                 y3="1.474851"
                                 z3="0.69214"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9668,.2832,-.0584;-1.0516,.3449,1.6476;1.0179,-.4072,-.4224;-2.7342,1.4997,-.1087;-1.0473,1.0002,-2.1938;-1.5543,-1.2651,-.4798;.2395,2.1916,-.0927;.842,2.5318,-.7865;.4778,2.6424,.7448;-3.333,1.3795,-.8797;-1.4022,.4301,-2.9096;-1.2119,1.9249,-2.475;1.1981,-1.3667,-.2986;1.7448,.0784,.0284;-3.3052,1.4749,.6921;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63880214</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287132</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287132</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080405</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05599713</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01848914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.964359"
                                 y3="0.287972"
                                 z3="-0.069407"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.066302"
                                 y3="0.357096"
                                 z3="1.635914"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.023684"
                                 y3="-0.395917"
                                 z3="-0.4189"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.735341"
                                 y3="1.505941"
                                 z3="-0.12544"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.018062"
                                 y3="1.012139"
                                 z3="-2.205755"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.545184"
                                 y3="-1.263155"
                                 z3="-0.488619"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.22066"
                                 y3="2.210849"
                                 z3="-0.108454"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.87793"
                                 y3="2.478241"
                                 z3="-0.7851"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.4822"
                                 y3="2.619156"
                                 z3="0.743964"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.354081"
                                 y3="1.3597"
                                 z3="-0.875798"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.398902"
                                 y3="0.42316"
                                 z3="-2.893054"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.267855"
                                 y3="1.934676"
                                 z3="-2.428549"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.199451"
                                 y3="-1.356486"
                                 z3="-0.299528"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.74991"
                                 y3="0.082788"
                                 z3="0.039629"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.290265"
                                 y3="1.48625"
                                 z3="0.686826"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9644,.288,-.0694;-1.0663,.3571,1.6359;1.0237,-.3959,-.4189;-2.7353,1.5059,-.1254;-1.0181,1.0121,-2.2058;-1.5452,-1.2632,-.4886;.2207,2.2108,-.1085;.8779,2.4782,-.7851;.4822,2.6192,.744;-3.3541,1.3597,-.8758;-1.3989,.4232,-2.8931;-1.2679,1.9347,-2.4285;1.1995,-1.3565,-.2995;1.7499,.0828,.0396;-3.2903,1.4863,.6868;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63843149</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212744</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00644525</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212744</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02959003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00790596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.96631"
                                 y3="0.286763"
                                 z3="-0.065622"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.064399"
                                 y3="0.350922"
                                 z3="1.640019"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.022034"
                                 y3="-0.397945"
                                 z3="-0.416952"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.73658"
                                 y3="1.502967"
                                 z3="-0.120318"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.024813"
                                 y3="1.00653"
                                 z3="-2.202935"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.547919"
                                 y3="-1.263729"
                                 z3="-0.487125"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.222829"
                                 y3="2.206701"
                                 z3="-0.101709"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.879536"
                                 y3="2.494777"
                                 z3="-0.769913"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.496977"
                                 y3="2.634043"
                                 z3="0.73727"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.350708"
                                 y3="1.359991"
                                 z3="-0.87514"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.404726"
                                 y3="0.43712"
                                 z3="-2.906403"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.264986"
                                 y3="1.922703"
                                 z3="-2.45814"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.197733"
                                 y3="-1.358767"
                                 z3="-0.298207"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.748382"
                                 y3="0.080052"
                                 z3="0.042448"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.293566"
                                 y3="1.48028"
                                 z3="0.690453"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9663,.2868,-.0656;-1.0644,.3509,1.64;1.022,-.3979,-.417;-2.7366,1.503,-.1203;-1.0248,1.0065,-2.2029;-1.5479,-1.2637,-.4871;.2228,2.2067,-.1017;.8795,2.4948,-.7699;.497,2.634,.7373;-3.3507,1.36,-.8751;-1.4047,.4371,-2.9064;-1.265,1.9227,-2.4581;1.1977,-1.3588,-.2982;1.7484,.0801,.0424;-3.2936,1.4803,.6905;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63865889</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00269160</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118903</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01326564</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00402199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966326"
                                 y3="0.287432"
                                 z3="-0.063561"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.060984"
                                 y3="0.351261"
                                 z3="1.642127"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.023572"
                                 y3="-0.395632"
                                 z3="-0.415948"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.738839"
                                 y3="1.498909"
                                 z3="-0.120042"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.02778"
                                 y3="1.005715"
                                 z3="-2.201181"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.544227"
                                 y3="-1.264236"
                                 z3="-0.486346"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.222958"
                                 y3="2.208576"
                                 z3="-0.103806"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.877411"
                                 y3="2.493712"
                                 z3="-0.77585"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.488683"
                                 y3="2.634764"
                                 z3="0.738997"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.353117"
                                 y3="1.360109"
                                 z3="-0.875467"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.408755"
                                 y3="0.436048"
                                 z3="-2.904292"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.25172"
                                 y3="1.925209"
                                 z3="-2.459799"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.196912"
                                 y3="-1.358495"
                                 z3="-0.310351"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.750597"
                                 y3="0.073309"
                                 z3="0.051629"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.294901"
                                 y3="1.485728"
                                 z3="0.691615"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9663,.2874,-.0636;-1.061,.3513,1.6421;1.0236,-.3956,-.4159;-2.7388,1.4989,-.12;-1.0278,1.0057,-2.2012;-1.5442,-1.2642,-.4863;.223,2.2086,-.1038;.8774,2.4937,-.7759;.4887,2.6348,.739;-3.3531,1.3601,-.8755;-1.4088,.436,-2.9043;-1.2517,1.9252,-2.4598;1.1969,-1.3585,-.3104;1.7506,.0733,.0516;-3.2949,1.4857,.6916;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63875234</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078295</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00224340</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078295</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02362982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00805871</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967264"
                                 y3="0.285437"
                                 z3="-0.059958"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.056197"
                                 y3="0.345511"
                                 z3="1.646137"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.020597"
                                 y3="-0.400912"
                                 z3="-0.418467"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.738032"
                                 y3="1.497222"
                                 z3="-0.112505"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.038707"
                                 y3="1.000096"
                                 z3="-2.196882"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.54932"
                                 y3="-1.264678"
                                 z3="-0.482861"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.230526"
                                 y3="2.199421"
                                 z3="-0.096247"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.862459"
                                 y3="2.517341"
                                 z3="-0.774717"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.491914"
                                 y3="2.643684"
                                 z3="0.738326"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.342962"
                                 y3="1.371833"
                                 z3="-0.877677"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.411449"
                                 y3="0.438628"
                                 z3="-2.910528"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.229703"
                                 y3="1.920083"
                                 z3="-2.47831"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.196957"
                                 y3="-1.362278"
                                 z3="-0.304348"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.747271"
                                 y3="0.074966"
                                 z3="0.042763"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.302605"
                                 y3="1.476056"
                                 z3="0.693002"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9673,.2854,-.06;-1.0562,.3455,1.6461;1.0206,-.4009,-.4185;-2.738,1.4972,-.1125;-1.0387,1.0001,-2.1969;-1.5493,-1.2647,-.4829;.2305,2.1994,-.0962;.8625,2.5173,-.7747;.4919,2.6437,.7383;-3.343,1.3718,-.8777;-1.4114,.4386,-2.9105;-1.2297,1.9201,-2.4783;1.197,-1.3623,-.3043;1.7473,.075,.0428;-3.3026,1.4761,.693;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63876298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00490597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00490597</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00149410</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01793674</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00703620</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.968236"
                                 y3="0.283813"
                                 z3="-0.058028"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.053317"
                                 y3="0.338455"
                                 z3="1.648388"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.017515"
                                 y3="-0.406287"
                                 z3="-0.42213"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.735666"
                                 y3="1.49923"
                                 z3="-0.104574"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.048375"
                                 y3="0.997756"
                                 z3="-2.193656"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.555367"
                                 y3="-1.263692"
                                 z3="-0.483496"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.238955"
                                 y3="2.190029"
                                 z3="-0.089502"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.84701"
                                 y3="2.535278"
                                 z3="-0.775945"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.489745"
                                 y3="2.649445"
                                 z3="0.739964"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.335058"
                                 y3="1.382414"
                                 z3="-0.875505"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.400051"
                                 y3="0.435256"
                                 z3="-2.916987"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.218693"
                                 y3="1.91572"
                                 z3="-2.494407"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.197664"
                                 y3="-1.36534"
                                 z3="-0.294597"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.742992"
                                 y3="0.078959"
                                 z3="0.031298"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.305634"
                                 y3="1.471372"
                                 z3="0.696904"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9682,.2838,-.058;-1.0533,.3385,1.6484;1.0175,-.4063,-.4221;-2.7357,1.4992,-.1046;-1.0484,.9978,-2.1937;-1.5554,-1.2637,-.4835;.239,2.19,-.0895;.847,2.5353,-.7759;.4897,2.6494,.74;-3.3351,1.3824,-.8755;-1.4001,.4353,-2.917;-1.2187,1.9157,-2.4944;1.1977,-1.3653,-.2946;1.743,.079,.0313;-3.3056,1.4714,.6969;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63872991</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00681349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00681349</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192459</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03097797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01142428</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966444"
                                 y3="0.288092"
                                 z3="-0.065947"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.062914"
                                 y3="0.324837"
                                 z3="1.640389"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.021437"
                                 y3="-0.406302"
                                 z3="-0.42583"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.73236"
                                 y3="1.506736"
                                 z3="-0.099877"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.048513"
                                 y3="1.009188"
                                 z3="-2.200289"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.546521"
                                 y3="-1.25784"
                                 z3="-0.507741"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.236224"
                                 y3="2.192747"
                                 z3="-0.092373"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.842626"
                                 y3="2.515333"
                                 z3="-0.790947"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.491256"
                                 y3="2.645048"
                                 z3="0.739616"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.338538"
                                 y3="1.394876"
                                 z3="-0.866862"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.371772"
                                 y3="0.411672"
                                 z3="-2.908227"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.249671"
                                 y3="1.925601"
                                 z3="-2.482049"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.195546"
                                 y3="-1.361775"
                                 z3="-0.26674"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.742819"
                                 y3="0.081914"
                                 z3="0.031065"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.299692"
                                 y3="1.472283"
                                 z3="0.703538"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9664,.2881,-.0659;-1.0629,.3248,1.6404;1.0214,-.4063,-.4258;-2.7324,1.5067,-.0999;-1.0485,1.0092,-2.2003;-1.5465,-1.2578,-.5077;.2362,2.1927,-.0924;.8426,2.5153,-.7909;.4913,2.645,.7396;-3.3385,1.3949,-.8669;-1.3718,.4117,-2.9082;-1.2497,1.9256,-2.482;1.1955,-1.3618,-.2667;1.7428,.0819,.0311;-3.2997,1.4723,.7035;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63874049</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00362959</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113595</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02698957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00835421</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967184"
                                 y3="0.289714"
                                 z3="-0.064925"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.058521"
                                 y3="0.337091"
                                 z3="1.641397"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.020952"
                                 y3="-0.404067"
                                 z3="-0.420141"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.739506"
                                 y3="1.50148"
                                 z3="-0.110484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.035372"
                                 y3="1.008497"
                                 z3="-2.198774"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.54485"
                                 y3="-1.258868"
                                 z3="-0.497598"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.235431"
                                 y3="2.197467"
                                 z3="-0.095086"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.840274"
                                 y3="2.515805"
                                 z3="-0.798818"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.507605"
                                 y3="2.618058"
                                 z3="0.748519"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.343033"
                                 y3="1.387042"
                                 z3="-0.878056"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.391845"
                                 y3="0.420285"
                                 z3="-2.900371"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.247366"
                                 y3="1.929112"
                                 z3="-2.466441"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.197812"
                                 y3="-1.360169"
                                 z3="-0.26977"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.746358"
                                 y3="0.088095"
                                 z3="0.025761"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.307273"
                                 y3="1.472866"
                                 z3="0.692515"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9672,.2897,-.0649;-1.0585,.3371,1.6414;1.021,-.4041,-.4201;-2.7395,1.5015,-.1105;-1.0354,1.0085,-2.1988;-1.5449,-1.2589,-.4976;.2354,2.1975,-.0951;.8403,2.5158,-.7988;.5076,2.6181,.7485;-3.343,1.387,-.8781;-1.3918,.4203,-2.9004;-1.2474,1.9291,-2.4664;1.1978,-1.3602,-.2698;1.7464,.0881,.0258;-3.3073,1.4729,.6925;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63871285</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00349627</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00127353</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00943677</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00341748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.96601"
                                 y3="0.287283"
                                 z3="-0.064398"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.063228"
                                 y3="0.339523"
                                 z3="1.64168"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.021203"
                                 y3="-0.406209"
                                 z3="-0.420227"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.737885"
                                 y3="1.498825"
                                 z3="-0.112136"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.034233"
                                 y3="1.009336"
                                 z3="-2.200299"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.544917"
                                 y3="-1.262246"
                                 z3="-0.495302"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.232506"
                                 y3="2.198382"
                                 z3="-0.09293"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.842167"
                                 y3="2.517618"
                                 z3="-0.790273"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.516506"
                                 y3="2.623205"
                                 z3="0.744251"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.342429"
                                 y3="1.38346"
                                 z3="-0.879834"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.397857"
                                 y3="0.429722"
                                 z3="-2.903501"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.253191"
                                 y3="1.925372"
                                 z3="-2.468632"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.199709"
                                 y3="-1.361434"
                                 z3="-0.266021"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.747015"
                                 y3="0.086199"
                                 z3="0.024225"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.305873"
                                 y3="1.473373"
                                 z3="0.691125"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.966,.2873,-.0644;-1.0632,.3395,1.6417;1.0212,-.4062,-.4202;-2.7379,1.4988,-.1121;-1.0342,1.0093,-2.2003;-1.5449,-1.2622,-.4953;.2325,2.1984,-.0929;.8422,2.5176,-.7903;.5165,2.6232,.7443;-3.3424,1.3835,-.8798;-1.3979,.4297,-2.9035;-1.2532,1.9254,-2.4686;1.1997,-1.3614,-.266;1.747,.0862,.0242;-3.3059,1.4734,.6911;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63876252</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00275283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00275283</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082617</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03710069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00998505</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.965768"
                                 y3="0.28876"
                                 z3="-0.062207"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.057288"
                                 y3="0.341735"
                                 z3="1.644184"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.023311"
                                 y3="-0.399972"
                                 z3="-0.419186"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.738091"
                                 y3="1.498997"
                                 z3="-0.10981"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.038681"
                                 y3="1.002702"
                                 z3="-2.19878"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.544592"
                                 y3="-1.261034"
                                 z3="-0.491347"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.23006"
                                 y3="2.203017"
                                 z3="-0.096751"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.857794"
                                 y3="2.513605"
                                 z3="-0.782313"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.490729"
                                 y3="2.642045"
                                 z3="0.740641"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.345296"
                                 y3="1.376933"
                                 z3="-0.87412"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.402631"
                                 y3="0.429949"
                                 z3="-2.907436"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.236684"
                                 y3="1.920409"
                                 z3="-2.478552"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.19385"
                                 y3="-1.361966"
                                 z3="-0.303122"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.748349"
                                 y3="0.070393"
                                 z3="0.049943"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.301578"
                                 y3="1.476837"
                                 z3="0.696584"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9658,.2888,-.0622;-1.0573,.3417,1.6442;1.0233,-.4,-.4192;-2.7381,1.499,-.1098;-1.0387,1.0027,-2.1988;-1.5446,-1.261,-.4913;.2301,2.203,-.0968;.8578,2.5136,-.7823;.4907,2.642,.7406;-3.3453,1.3769,-.8741;-1.4026,.4299,-2.9074;-1.2367,1.9204,-2.4786;1.1939,-1.362,-.3031;1.7483,.0704,.0499;-3.3016,1.4768,.6966;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63883909</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085737</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06687511</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01700946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.96782"
                                 y3="0.286982"
                                 z3="-0.053417"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.043592"
                                 y3="0.36215"
                                 z3="1.652617"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.019992"
                                 y3="-0.394673"
                                 z3="-0.41586"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.742064"
                                 y3="1.489577"
                                 z3="-0.114977"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.042793"
                                 y3="0.993081"
                                 z3="-2.192944"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.550957"
                                 y3="-1.266051"
                                 z3="-0.4640"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.225516"
                                 y3="2.209699"
                                 z3="-0.099425"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.866657"
                                 y3="2.523531"
                                 z3="-0.770931"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.465859"
                                 y3="2.662115"
                                 z3="0.736441"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.347645"
                                 y3="1.351425"
                                 z3="-0.877076"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.421275"
                                 y3="0.439898"
                                 z3="-2.909123"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.183098"
                                 y3="1.919812"
                                 z3="-2.480273"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.18386"
                                 y3="-1.363874"
                                 z3="-0.369997"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.751587"
                                 y3="0.045989"
                                 z3="0.07213"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.300742"
                                 y3="1.482747"
                                 z3="0.694563"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9678,.287,-.0534;-1.0436,.3622,1.6526;1.02,-.3947,-.4159;-2.7421,1.4896,-.115;-1.0428,.9931,-2.1929;-1.551,-1.2661,-.464;.2255,2.2097,-.0994;.8667,2.5235,-.7709;.4659,2.6621,.7364;-3.3476,1.3514,-.8771;-1.4213,.4399,-2.9091;-1.1831,1.9198,-2.4803;1.1839,-1.3639,-.37;1.7516,.046,.0721;-3.3007,1.4827,.6946;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63882785</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346765</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00346765</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116649</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03742592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01033186</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967219"
                                 y3="0.290462"
                                 z3="-0.059285"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.052263"
                                 y3="0.348275"
                                 z3="1.647087"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.022167"
                                 y3="-0.395606"
                                 z3="-0.418734"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.741226"
                                 y3="1.494758"
                                 z3="-0.111154"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.042156"
                                 y3="0.999901"
                                 z3="-2.197044"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.544807"
                                 y3="-1.261174"
                                 z3="-0.482821"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.22681"
                                 y3="2.207322"
                                 z3="-0.098178"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.860183"
                                 y3="2.514331"
                                 z3="-0.780398"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.482789"
                                 y3="2.649955"
                                 z3="0.738753"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.348575"
                                 y3="1.368649"
                                 z3="-0.874284"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.407434"
                                 y3="0.425588"
                                 z3="-2.903953"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.210717"
                                 y3="1.924162"
                                 z3="-2.477504"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.188346"
                                 y3="-1.361575"
                                 z3="-0.332571"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.750361"
                                 y3="0.058972"
                                 z3="0.061307"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.302773"
                                 y3="1.478391"
                                 z3="0.696507"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9672,.2905,-.0593;-1.0523,.3483,1.6471;1.0222,-.3956,-.4187;-2.7412,1.4948,-.1112;-1.0422,.9999,-2.197;-1.5448,-1.2612,-.4828;.2268,2.2073,-.0982;.8602,2.5143,-.7804;.4828,2.65,.7388;-3.3486,1.3686,-.8743;-1.4074,.4256,-2.904;-1.2107,1.9242,-2.4775;1.1883,-1.3616,-.3326;1.7504,.059,.0613;-3.3028,1.4784,.6965;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63889933</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00182958</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046868</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04056168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01167808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.963402"
                                 y3="0.297694"
                                 z3="-0.062053"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.05548"
                                 y3="0.346077"
                                 z3="1.644429"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.03196"
                                 y3="-0.382056"
                                 z3="-0.41743"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.741273"
                                 y3="1.494947"
                                 z3="-0.108956"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.043974"
                                 y3="0.998683"
                                 z3="-2.199993"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.529185"
                                 y3="-1.255937"
                                 z3="-0.493916"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.220716"
                                 y3="2.217106"
                                 z3="-0.107461"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.884646"
                                 y3="2.484075"
                                 z3="-0.778228"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.463907"
                                 y3="2.65713"
                                 z3="0.735287"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.354714"
                                 y3="1.372016"
                                 z3="-0.867687"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.417683"
                                 y3="0.419708"
                                 z3="-2.899646"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.221164"
                                 y3="1.921832"
                                 z3="-2.481419"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.186023"
                                 y3="-1.351952"
                                 z3="-0.358651"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.752099"
                                 y3="0.040892"
                                 z3="0.101868"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.298992"
                                 y3="1.482192"
                                 z3="0.701583"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9634,.2977,-.0621;-1.0555,.3461,1.6444;1.032,-.3821,-.4174;-2.7413,1.4949,-.109;-1.044,.9987,-2.2;-1.5292,-1.2559,-.4939;.2207,2.2171,-.1075;.8846,2.4841,-.7782;.4639,2.6571,.7353;-3.3547,1.372,-.8677;-1.4177,.4197,-2.8996;-1.2212,1.9218,-2.4814;1.186,-1.352,-.3587;1.7521,.0409,.1019;-3.299,1.4822,.7016;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63886115</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00235148</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085340</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02334948</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00675701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.965964"
                                 y3="0.295467"
                                 z3="-0.060197"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.055678"
                                 y3="0.346522"
                                 z3="1.646171"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.02699"
                                 y3="-0.386802"
                                 z3="-0.41728"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.743033"
                                 y3="1.492829"
                                 z3="-0.109895"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.041795"
                                 y3="0.999784"
                                 z3="-2.199239"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.534811"
                                 y3="-1.257833"
                                 z3="-0.489827"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.222141"
                                 y3="2.213524"
                                 z3="-0.101381"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.870065"
                                 y3="2.497467"
                                 z3="-0.780243"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.487257"
                                 y3="2.650866"
                                 z3="0.735738"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.352343"
                                 y3="1.371409"
                                 z3="-0.872178"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.416066"
                                 y3="0.423865"
                                 z3="-2.900447"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.216058"
                                 y3="1.922795"
                                 z3="-2.481514"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.185485"
                                 y3="-1.355044"
                                 z3="-0.342849"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.751579"
                                 y3="0.05163"
                                 z3="0.082876"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.304285"
                                 y3="1.47593"
                                 z3="0.697991"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.966,.2955,-.0602;-1.0557,.3465,1.6462;1.027,-.3868,-.4173;-2.743,1.4928,-.1099;-1.0418,.9998,-2.1992;-1.5348,-1.2578,-.4898;.2221,2.2135,-.1014;.8701,2.4975,-.7802;.4873,2.6509,.7357;-3.3523,1.3714,-.8722;-1.4161,.4239,-2.9004;-1.2161,1.9228,-2.4815;1.1855,-1.355,-.3428;1.7516,.0516,.0829;-3.3043,1.4759,.698;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63889741</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094600</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031506</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01502725</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00367461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.967074"
                                 y3="0.296921"
                                 z3="-0.057397"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.053488"
                                 y3="0.349006"
                                 z3="1.649007"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.025435"
                                 y3="-0.384947"
                                 z3="-0.416369"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.745811"
                                 y3="1.487734"
                                 z3="-0.109989"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.04215"
                                 y3="0.998646"
                                 z3="-2.198789"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.534348"
                                 y3="-1.257522"
                                 z3="-0.485385"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.2220"
                                 y3="2.214878"
                                 z3="-0.099411"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.866707"
                                 y3="2.497855"
                                 z3="-0.781661"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.494777"
                                 y3="2.650528"
                                 z3="0.73608"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.351647"
                                 y3="1.368237"
                                 z3="-0.875117"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.42512"
                                 y3="0.427852"
                                 z3="-2.899203"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.201031"
                                 y3="1.922958"
                                 z3="-2.48514"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.183063"
                                 y3="-1.353885"
                                 z3="-0.349032"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.751267"
                                 y3="0.051411"
                                 z3="0.083664"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.309095"
                                 y3="1.472736"
                                 z3="0.696471"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9671,.2969,-.0574;-1.0535,.349,1.649;1.0254,-.3849,-.4164;-2.7458,1.4877,-.11;-1.0421,.9986,-2.1988;-1.5343,-1.2575,-.4854;.222,2.2149,-.0994;.8667,2.4979,-.7817;.4948,2.6505,.7361;-3.3516,1.3682,-.8751;-1.4251,.4279,-2.8992;-1.201,1.923,-2.4851;1.1831,-1.3539,-.349;1.7513,.0514,.0837;-3.3091,1.4727,.6965;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63892275</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064216</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020918</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02092625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00550971</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966907"
                                 y3="0.301242"
                                 z3="-0.055139"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.052245"
                                 y3="0.352182"
                                 z3="1.651397"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.027119"
                                 y3="-0.378095"
                                 z3="-0.415468"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.74775"
                                 y3="1.486022"
                                 z3="-0.10823"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.044592"
                                 y3="0.99637"
                                 z3="-2.198649"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.530172"
                                 y3="-1.254621"
                                 z3="-0.483514"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.220441"
                                 y3="2.219998"
                                 z3="-0.099785"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.872243"
                                 y3="2.488555"
                                 z3="-0.78129"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.493997"
                                 y3="2.655292"
                                 z3="0.735703"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.351392"
                                 y3="1.367862"
                                 z3="-0.875296"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.431681"
                                 y3="0.42717"
                                 z3="-2.89811"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.193114"
                                 y3="1.920452"
                                 z3="-2.491739"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.178951"
                                 y3="-1.349205"
                                 z3="-0.369959"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.751082"
                                 y3="0.04213"
                                 z3="0.10069"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.312497"
                                 y3="1.467053"
                                 z3="0.697116"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9669,.3012,-.0551;-1.0522,.3522,1.6514;1.0271,-.3781,-.4155;-2.7477,1.486,-.1082;-1.0446,.9964,-2.1986;-1.5302,-1.2546,-.4835;.2204,2.22,-.0998;.8722,2.4886,-.7813;.494,2.6553,.7357;-3.3514,1.3679,-.8753;-1.4317,.4272,-2.8981;-1.1931,1.9205,-2.4917;1.179,-1.3492,-.37;1.7511,.0421,.1007;-3.3125,1.4671,.6971;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63892214</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126891</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041179</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126891</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041179</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03810376</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00952002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.965662"
                                 y3="0.307288"
                                 z3="-0.051953"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.049946"
                                 y3="0.356133"
                                 z3="1.654641"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.031367"
                                 y3="-0.366927"
                                 z3="-0.414586"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.749417"
                                 y3="1.485616"
                                 z3="-0.105038"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.049652"
                                 y3="0.992874"
                                 z3="-2.197934"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.522322"
                                 y3="-1.250859"
                                 z3="-0.480978"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.216988"
                                 y3="2.229033"
                                 z3="-0.101702"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.882298"
                                 y3="2.473235"
                                 z3="-0.779504"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.487208"
                                 y3="2.665199"
                                 z3="0.734478"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.350508"
                                 y3="1.370388"
                                 z3="-0.874604"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.433955"
                                 y3="0.422245"
                                 z3="-2.897545"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.189792"
                                 y3="1.915392"
                                 z3="-2.499472"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.173074"
                                 y3="-1.340568"
                                 z3="-0.408062"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.750973"
                                 y3="0.021369"
                                 z3="0.131754"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.317169"
                                 y3="1.461991"
                                 z3="0.698232"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9657,.3073,-.052;-1.0499,.3561,1.6546;1.0314,-.3669,-.4146;-2.7494,1.4856,-.105;-1.0497,.9929,-2.1979;-1.5223,-1.2509,-.481;.217,2.229,-.1017;.8823,2.4732,-.7795;.4872,2.6652,.7345;-3.3505,1.3704,-.8746;-1.434,.4222,-2.8975;-1.1898,1.9154,-2.4995;1.1731,-1.3406,-.4081;1.751,.0214,.1318;-3.3172,1.462,.6982;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63894427</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193708</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193708</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073556</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01471155</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00399689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966594"
                                 y3="0.305005"
                                 z3="-0.052914"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.051205"
                                 y3="0.354788"
                                 z3="1.653648"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.029334"
                                 y3="-0.37073"
                                 z3="-0.415197"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.749705"
                                 y3="1.485107"
                                 z3="-0.106373"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.04819"
                                 y3="0.995018"
                                 z3="-2.197896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.525343"
                                 y3="-1.252389"
                                 z3="-0.48181"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.217092"
                                 y3="2.225985"
                                 z3="-0.101623"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.878787"
                                 y3="2.47839"
                                 z3="-0.779932"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.494607"
                                 y3="2.659948"
                                 z3="0.73332"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.3508"
                                 y3="1.370031"
                                 z3="-0.875931"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.431967"
                                 y3="0.422251"
                                 z3="-2.896205"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.190876"
                                 y3="1.919072"
                                 z3="-2.493975"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.175292"
                                 y3="-1.343512"
                                 z3="-0.393351"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.750621"
                                 y3="0.030935"
                                 z3="0.119156"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.317567"
                                 y3="1.46251"
                                 z3="0.696811"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.305,-.0529;-1.0512,.3548,1.6536;1.0293,-.3707,-.4152;-2.7497,1.4851,-.1064;-1.0482,.995,-2.1979;-1.5253,-1.2524,-.4818;.2171,2.226,-.1016;.8788,2.4784,-.7799;.4946,2.6599,.7333;-3.3508,1.37,-.8759;-1.432,.4223,-2.8962;-1.1909,1.9191,-2.494;1.1753,-1.3435,-.3934;1.7506,.0309,.1192;-3.3176,1.4625,.6968;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63894171</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068430</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029345</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068430</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029345</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01045494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00278747</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966557"
                                 y3="0.303852"
                                 z3="-0.053407"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.05117"
                                 y3="0.349938"
                                 z3="1.653158"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.029409"
                                 y3="-0.373075"
                                 z3="-0.415086"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.749452"
                                 y3="1.485701"
                                 z3="-0.104675"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.048519"
                                 y3="0.997287"
                                 z3="-2.197078"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.525942"
                                 y3="-1.252326"
                                 z3="-0.485665"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.216632"
                                 y3="2.224149"
                                 z3="-0.103512"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.876585"
                                 y3="2.479214"
                                 z3="-0.782453"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.49848"
                                 y3="2.657958"
                                 z3="0.730076"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.348991"
                                 y3="1.375066"
                                 z3="-0.876071"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.427723"
                                 y3="0.42196"
                                 z3="-2.895702"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.19626"
                                 y3="1.920862"
                                 z3="-2.49193"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.178006"
                                 y3="-1.345231"
                                 z3="-0.382896"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.748822"
                                 y3="0.035883"
                                 z3="0.1163"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.319835"
                                 y3="1.461169"
                                 z3="0.696667"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.3039,-.0534;-1.0512,.3499,1.6532;1.0294,-.3731,-.4151;-2.7495,1.4857,-.1047;-1.0485,.9973,-2.1971;-1.5259,-1.2523,-.4857;.2166,2.2241,-.1035;.8766,2.4792,-.7825;.4985,2.658,.7301;-3.349,1.3751,-.8761;-1.4277,.422,-2.8957;-1.1963,1.9209,-2.4919;1.178,-1.3452,-.3829;1.7488,.0359,.1163;-3.3198,1.4612,.6967;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63893695</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039359</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016770</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01435709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00358117</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966964"
                                 y3="0.302427"
                                 z3="-0.053942"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.051405"
                                 y3="0.345396"
                                 z3="1.652634"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.028456"
                                 y3="-0.376584"
                                 z3="-0.415028"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.749156"
                                 y3="1.486589"
                                 z3="-0.103246"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.048131"
                                 y3="0.999775"
                                 z3="-2.196498"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.527662"
                                 y3="-1.252469"
                                 z3="-0.488995"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.217105"
                                 y3="2.221409"
                                 z3="-0.10403"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.872136"
                                 y3="2.482305"
                                 z3="-0.785409"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.504322"
                                 y3="2.654863"
                                 z3="0.727903"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.346844"
                                 y3="1.379595"
                                 z3="-0.876594"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.422716"
                                 y3="0.422056"
                                 z3="-2.895588"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.201531"
                                 y3="1.922819"
                                 z3="-2.489971"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.180307"
                                 y3="-1.34769"
                                 z3="-0.368539"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.747425"
                                 y3="0.042972"
                                 z3="0.108719"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.32186"
                                 y3="1.458946"
                                 z3="0.696309"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.967,.3024,-.0539;-1.0514,.3454,1.6526;1.0285,-.3766,-.415;-2.7492,1.4866,-.1032;-1.0481,.9998,-2.1965;-1.5277,-1.2525,-.489;.2171,2.2214,-.104;.8721,2.4823,-.7854;.5043,2.6549,.7279;-3.3468,1.3796,-.8766;-1.4227,.4221,-2.8956;-1.2015,1.9228,-2.49;1.1803,-1.3477,-.3685;1.7474,.043,.1087;-3.3219,1.4589,.6963;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63892052</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080688</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026761</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080688</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00026761</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02087450</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00510085</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="-0.966596"
                                 y3="0.305827"
                                 z3="-0.0518"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.049542"
                                 y3="0.348852"
                                 z3="1.65488"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.030133"
                                 y3="-0.370616"
                                 z3="-0.413915"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.750311"
                                 y3="1.486743"
                                 z3="-0.10153"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.049977"
                                 y3="0.998211"
                                 z3="-2.196011"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.523837"
                                 y3="-1.250537"
                                 z3="-0.486255"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.21561"
                                 y3="2.226539"
                                 z3="-0.105544"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.877645"
                                 y3="2.473547"
                                 z3="-0.78546"/>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.500297"
                                 y3="2.658995"
                                 z3="0.727869"/>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.344992"
                                 y3="1.381127"
                                 z3="-0.877455"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.423382"
                                 y3="0.420112"
                                 z3="-2.895273"/>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.200843"
                                 y3="1.92044"
                                 z3="-2.492991"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.176388"
                                 y3="-1.343293"
                                 z3="-0.389413"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.747975"
                                 y3="0.032234"
                                 z3="0.124282"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.325085"
                                 y3="1.454229"
                                 z3="0.696343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="H8MoO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.93640000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.3058,-.0518;-1.0495,.3489,1.6549;1.0301,-.3706,-.4139;-2.7503,1.4867,-.1015;-1.05,.9982,-2.196;-1.5238,-1.2505,-.4863;.2156,2.2265,-.1055;.8776,2.4735,-.7855;.5003,2.659,.7279;-3.345,1.3811,-.8775;-1.4234,.4201,-2.8953;-1.2008,1.9204,-2.493;1.1764,-1.3433,-.3894;1.748,.0322,.1243;-3.3251,1.4542,.6963;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-2.63893169</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036964</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016137</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00412447</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00148132</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">2</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo O O O O O O H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="15">97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">1007.9982 1090.8274 1166.2800</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">41.813</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">28.641</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">40.878</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">111.331</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">68.833</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">70.610</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">36.661</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">42.623</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.706906</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="39">-243.360 -231.310 -107.910 46.789 69.427 120.233 130.337 143.058 145.861 156.852 196.017 198.550 234.157 259.828 306.968 324.208 329.363 339.714 393.349 443.627 452.551 526.739 539.744 679.444 684.150 943.045 957.439 1537.041 1540.218 1544.601 1554.716 3548.574 3553.239 3585.284 3588.216 3628.291 3628.646 3666.876 3668.187</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo O O O O O O H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="1755">-0.000 -0.001 -0.002 -0.004 -0.004 -0.002 -0.015 -0.034 -0.009 -0.001 0.002 -0.013 0.011 0.022 0.002 -0.000 0.001 -0.003 0.011 -0.015 0.023 -0.205 0.179 -0.116 0.114 -0.034 -0.003 -0.115 -0.148 0.094 0.118 -0.048 0.002 -0.180 -0.008 0.005 0.113 -0.001 0.624 0.035 0.421 -0.419 0.114 0.167 0.076 0.001 0.002 0.000 -0.000 -0.003 -0.000 -0.004 -0.014 -0.007 -0.000 0.002 0.038 -0.020 -0.002 0.004 0.001 0.001 0.005 0.009 -0.006 -0.012 0.003 0.042 -0.000 -0.053 0.034 -0.012 0.332 0.414 -0.272 -0.059 0.040 -0.010 0.226 0.017 -0.061 0.044 -0.001 0.274 0.013 0.176 -0.172 -0.338 -0.523 -0.224 0.004 -0.009 -0.008 -0.018 0.001 -0.008 0.013 0.012 0.025 0.017 0.014 0.020 -0.005 -0.020 -0.010 -0.012 -0.002 -0.007 0.004 -0.005 -0.025 0.246 0.005 0.215 -0.476 0.245 0.009 -0.093 -0.031 0.111 -0.521 0.245 0.044 0.286 0.087 0.175 0.062 0.023 0.210 -0.013 0.142 -0.036 0.126 0.177 0.104 -0.007 0.022 0.025 -0.037 -0.247 0.033 0.047 0.048 0.150 0.092 0.129 0.097 -0.093 -0.134 -0.064 0.072 0.063 -0.220 -0.056 0.009 -0.148 -0.074 -0.179 -0.236 0.127 0.015 -0.211 0.070 0.272 0.096 0.129 -0.332 -0.014 -0.073 -0.215 -0.323 0.023 0.047 0.269 -0.038 0.062 0.255 0.106 0.260 0.111 0.001 0.013 -0.010 -0.063 0.040 -0.013 0.017 -0.063 0.129 -0.079 -0.095 0.025 -0.065 0.128 0.038 0.100 -0.017 -0.030 0.087 -0.040 -0.118 0.127 -0.326 -0.187 0.471 -0.277 -0.122 -0.106 -0.098 0.047 -0.352 0.270 0.071 -0.129 0.184 0.237 -0.051 -0.072 0.181 0.009 -0.098 0.164 -0.045 -0.131 0.048 0.062 0.001 0.027 -0.151 -0.002 0.017 -0.004 -0.042 -0.011 -0.009 -0.024 -0.039 -0.034 0.004 -0.023 -0.104 0.084 -0.057 -0.006 -0.029 -0.019 -0.315 0.308 -0.193 -0.197 0.323 -0.138 0.048 -0.171 -0.062 -0.294 -0.049 0.157 -0.478 -0.027 0.099 0.024 -0.042 -0.251 0.085 -0.100 -0.087 -0.059 -0.251 -0.083 0.007 0.003 -0.017 0.212 -0.028 -0.006 0.002 -0.115 0.138 -0.076 -0.095 0.084 0.165 0.063 0.016 -0.200 0.081 -0.035 -0.137 0.087 -0.112 -0.260 0.198 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                  </module>
               </property>
               <property dictRef="cc:intensities">
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                            dictRef="cc:frequency"
                            size="39"
                            units="nonsi:cm-1">-243.359568 -231.309639 -107.909996 46.788856 69.426612 120.232941 130.337253 143.058210 145.860890 156.852376 196.016863 198.550229 234.156630 259.828470 306.967984 324.208269 329.363393 339.713809 393.348643 443.627240 452.550641 526.739272 539.744255 679.443938 684.150031 943.045164 957.438538 1537.040729 1540.218290 1544.601408 1554.715588 3548.573629 3553.238593 3585.284487 3588.216392 3628.291458 3628.646156 3666.875762 3668.186728</array>
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                            dictRef="cc:dipole"
                            size="39"
                            units="nonsi2:1e-40.esu2.cm2">1103.235772 1028.722833 8170.772277 854.355639 805.857569 339.285729 94.499392 11.241602 241.713435 402.635376 180.420171 145.985083 6264.087201 4335.309346 1772.395130 722.128190 1817.285519 3613.025851 1237.566397 749.440859 219.158328 258.114421 232.228995 73.413190 79.857029 1610.428236 667.327605 276.933974 466.088035 559.097962 252.352484 739.430070 62.917129 405.225521 327.373682 410.171389 299.792984 351.231011 309.742059</array>
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                            dictRef="cc:absortion"
                            size="39"
                            units="nonsi2:km.mole-1">-67.296865 -59.644470 -221.005384 10.019803 14.023691 10.225090 3.087277 0.403106 8.837262 15.830007 8.864548 7.265357 367.656564 282.348118 136.374038 58.683561 150.029466 307.653840 122.018094 83.336190 24.860121 34.078937 31.418290 12.502757 13.694386 380.672881 160.150414 106.693923 179.940242 216.462368 98.341450 657.701752 56.036543 364.165233 294.442475 373.031580 272.674268 322.824970 284.793247</array>
                  </module>
               </property>
               <property>
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                               dictRef="a:oldfreq"
                               size="3"
                               units="nonsi:cm-1">-243.360 -231.310 -107.910</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="3"
                               units="nonsi:cm-1">248.526 377.583 370.831</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="3"
                               units="nonsi:hartree">0.012 0.080 -0.144</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="3"
                               units="nonsi:hartree">-0.237 0.094 0.320</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">-0.102 -0.215 0.305</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">65.125 59.812 211.089</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00413839 0.00863160 0.01681914</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">1.770486 1.599820 3.231891</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
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                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
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                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">41.813</scalar>
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                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">28.641</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">44.744</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">115.198</scalar>
                        </list>
                        <list cmlx:templateRef="internalEnergy">
                           <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">72.763</scalar>
                        </list>
                        <list cmlx:templateRef="heat">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">41.476</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">47.438</scalar>
                        </list>
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                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
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                        id="a1"
                        x3="-0.966596"
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                        z3="-0.0518"/>
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                        x3="-1.049542"
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                        z3="1.65488"/>
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                        id="a3"
                        x3="1.030133"
                        y3="-0.370616"
                        z3="-0.413915"/>
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                        id="a4"
                        x3="-2.750311"
                        y3="1.486743"
                        z3="-0.10153"/>
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                        id="a5"
                        x3="-1.049977"
                        y3="0.998211"
                        z3="-2.196011"/>
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                        id="a6"
                        x3="-1.523837"
                        y3="-1.250537"
                        z3="-0.486255"/>
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                        id="a7"
                        x3="0.21561"
                        y3="2.226539"
                        z3="-0.105544"/>
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                        id="a8"
                        x3="0.877645"
                        y3="2.473547"
                        z3="-0.78546"/>
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                        id="a9"
                        x3="0.500297"
                        y3="2.658995"
                        z3="0.727869"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.344992"
                        y3="1.381127"
                        z3="-0.877455"/>
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                        id="a11"
                        x3="-1.423382"
                        y3="0.420112"
                        z3="-2.895273"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.200843"
                        y3="1.92044"
                        z3="-2.492991"/>
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                        id="a13"
                        x3="1.176388"
                        y3="-1.343293"
                        z3="-0.389413"/>
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                        id="a14"
                        x3="1.747975"
                        y3="0.032234"
                        z3="0.124282"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.325085"
                        y3="1.454229"
                        z3="0.696343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="H8MoO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.93640000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/Mo.4H2O.2O/h;4*1H2;;/rH8MoO6/c2-1(3,4,5,6)7/h2-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;7;2;6/rA:15nMoO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9666,.3058,-.0518;-1.0495,.3489,1.6549;1.0301,-.3706,-.4139;-2.7503,1.4867,-.1015;-1.05,.9982,-2.196;-1.5238,-1.2505,-.4863;.2156,2.2265,-.1055;.8776,2.4735,-.7855;.5003,2.659,.7279;-3.345,1.3811,-.8775;-1.4234,.4201,-2.8953;-1.2008,1.9204,-2.493;1.1764,-1.3433,-.3894;1.748,.0322,.1243;-3.3251,1.4542,.6963;/R:/0/N:1,3,4,5,7,2,6/E:(2,3,4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.1,7.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-12.011 -11.516 -11.237 -10.992 -10.542 -10.242 -9.987 -9.811 -9.629 -9.073 -5.879 -5.459 -4.679 -3.320 -1.590 -1.432 -0.730 -0.161 -0.003 0.882</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000006685</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00003265757345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00004774169873</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo O O O O O O H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">2.4105 -0.5282 -0.6471 -0.6463 -0.6402 -0.5283 -0.6399 0.4013 0.3945 0.4105 0.3947 0.4016 0.4034 0.4107 0.4029</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="15">0.1302 2.0011 1.8235 1.8231 1.8260 2.0012 1.8259 0.5282 0.5343 0.5220 0.5342 0.5278 0.5292 0.5219 0.5296</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="15">-0.2000 4.4987 4.7933 4.7930 4.7871 4.4986 4.7870 0.0705 0.0712 0.0676 0.0711 0.0705 0.0674 0.0673 0.0675</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="15">3.6594 0.0284 0.0303 0.0302 0.0271 0.0284 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="15">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo O O O O O O H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="15">2.640501 -0.627829 -0.221680 -0.222190 -0.229175 -0.628051 -0.229373 0.184877 0.185950 0.190545 0.186228 0.184601 0.197295 0.190976 0.197325</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="15">1.927520 -0.459546 -0.600959 -0.601081 -0.711182 -0.459572 -0.709585 0.469228 0.449664 0.437550 0.450967 0.469342 0.450078 0.437898 0.449679</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="15">2.253548 -0.540452 -0.600156 -0.626399 -0.726455 -0.556465 -0.761985 0.450417 0.468933 0.415116 0.447510 0.467746 0.447348 0.407972 0.453321</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.17356203 10.36598843 -6.72017921</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">13.81040887</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.78038233 -14.88350640 12.44200956 -4.76047715 -7.22059322 -11.01990518</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-52.1666</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">10.4706</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">28.2874</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-49.0129</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-9.3876</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-71.8090</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
