<?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">Nov14-2019 10:08:02</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="3.2579"
                        y3="1.7595"
                        z3="11.6954"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="4.0017"
                        y3="5.2689"
                        z3="11.1526"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="3.5050"
                        y3="8.4216"
                        z3="12.8034"/>
                  <atom elementType="O" id="a4" x3="4.1033" y3="5.2422" z3="9.4238"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.6345"
                        y3="5.2485"
                        z3="11.7272"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.6798"
                        y3="1.0745"
                        z3="11.8889"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.8785"
                        y3="1.2762"
                        z3="10.1504"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.1292"
                        y3="6.8766"
                        z3="11.7101"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.0637"
                        y3="8.2723"
                        z3="13.5445"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.3217"
                        y3="8.5258"
                        z3="14.0635"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.5454"
                        y3="10.0257"
                        z3="11.7695"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.1157"
                        y3="3.6818"
                        z3="11.7600"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.4815"
                        y3="1.0909"
                        z3="12.9985"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.0597"
                        y3="0.8413"
                        z3="13.8514"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6918"
                        y3="10.5130"
                        z3="11.7519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="H2Mo3O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">447.8139999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2579,1.7595,11.6954;4.0017,5.2689,11.1526;3.505,8.4216,12.8034;4.1033,5.2422,9.4238;5.6345,5.2485,11.7272;1.6798,1.0745,11.8889;3.8785,1.2762,10.1504;3.1292,6.8766,11.7101;5.0637,8.2723,13.5445;2.3217,8.5258,14.0635;3.5454,10.0257,11.7695;3.1157,3.6818,11.76;4.4815,1.0909,12.9985;4.0597,.8413,13.8514;2.6918,10.513,11.7519;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="138" startLine="136">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="142" startLine="140">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="151" startLine="144">
                     <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">Nov14-2019 10:07:59</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">Nov14-2019 10:08:01</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">Nov14-2019 10:07:57</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">-4.01227252</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00332276</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">0.00088790</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">0.00332276</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088790</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03619224</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">0.01278000</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="3.269292"
                                 y3="1.753472"
                                 z3="11.695997"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="3.982013"
                                 y3="5.268168"
                                 z3="11.160739"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.505502"
                                 y3="8.431587"
                                 z3="12.801917"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.0671"
                                 y3="5.243591"
                                 z3="9.430902"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.621064"
                                 y3="5.25039"
                                 z3="11.717647"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.694807"
                                 y3="1.055983"
                                 z3="11.875828"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.898935"
                                 y3="1.284586"
                                 z3="10.15071"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.117276"
                                 y3="6.880657"
                                 z3="11.719358"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.055883"
                                 y3="8.265402"
                                 z3="13.557481"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.315035"
                                 y3="8.551987"
                                 z3="14.05343"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.566088"
                                 y3="10.032618"
                                 z3="11.764775"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.111233"
                                 y3="3.674181"
                                 z3="11.770126"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.486871"
                                 y3="1.080493"
                                 z3="13.001993"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.0609"
                                 y3="0.817328"
                                 z3="13.84822"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.717501"
                                 y3="10.528242"
                                 z3="11.741927"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2693,1.7535,11.696;3.982,5.2682,11.1607;3.5055,8.4316,12.8019;4.0671,5.2436,9.4309;5.6211,5.2504,11.7176;1.6948,1.056,11.8758;3.8989,1.2846,10.1507;3.1173,6.8807,11.7194;5.0559,8.2654,13.5575;2.315,8.552,14.0534;3.5661,10.0326,11.7648;3.1112,3.6742,11.7701;4.4869,1.0805,13.002;4.0609,.8173,13.8482;2.7175,10.5282,11.7419;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01224830</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096746</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">0.00032614</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">0.00096746</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032614</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06784639</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">0.02965849</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="3.279084"
                                 y3="1.746511"
                                 z3="11.696642"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="3.958379"
                                 y3="5.266717"
                                 z3="11.184394"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.494789"
                                 y3="8.447391"
                                 z3="12.80503"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.01549"
                                 y3="5.239105"
                                 z3="9.453462"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.60666"
                                 y3="5.255949"
                                 z3="11.713671"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.712021"
                                 y3="1.036895"
                                 z3="11.89382"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.883926"
                                 y3="1.304485"
                                 z3="10.133876"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.100545"
                                 y3="6.885581"
                                 z3="11.73844"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.013094"
                                 y3="8.252223"
                                 z3="13.617067"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.265129"
                                 y3="8.610925"
                                 z3="14.012358"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.621986"
                                 y3="10.034414"
                                 z3="11.753031"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.109932"
                                 y3="3.664461"
                                 z3="11.80053"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.517316"
                                 y3="1.056396"
                                 z3="12.973446"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.105799"
                                 y3="0.77039"
                                 z3="13.819132"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.785347"
                                 y3="10.547242"
                                 z3="11.696151"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2791,1.7465,11.6966;3.9584,5.2667,11.1844;3.4948,8.4474,12.805;4.0155,5.2391,9.4535;5.6067,5.2559,11.7137;1.712,1.0369,11.8938;3.8839,1.3045,10.1339;3.1005,6.8856,11.7384;5.0131,8.2522,13.6171;2.2651,8.6109,14.0124;3.622,10.0344,11.753;3.1099,3.6645,11.8005;4.5173,1.0564,12.9734;4.1058,.7704,13.8191;2.7853,10.5472,11.6962;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01210808</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217218</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">0.00055722</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">0.00217218</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00055722</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05780243</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">0.02732742</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="3.281466"
                                 y3="1.743193"
                                 z3="11.69838"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="3.949159"
                                 y3="5.265531"
                                 z3="11.207492"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.482782"
                                 y3="8.461939"
                                 z3="12.811276"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.985946"
                                 y3="5.233148"
                                 z3="9.476108"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.603779"
                                 y3="5.257743"
                                 z3="11.716768"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.719621"
                                 y3="1.030142"
                                 z3="11.92298"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.847448"
                                 y3="1.322079"
                                 z3="10.115384"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.095546"
                                 y3="6.889966"
                                 z3="11.755383"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.970441"
                                 y3="8.252077"
                                 z3="13.674869"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.215229"
                                 y3="8.659173"
                                 z3="13.972962"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.66559"
                                 y3="10.031923"
                                 z3="11.742235"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.113636"
                                 y3="3.659256"
                                 z3="11.829083"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.546251"
                                 y3="1.030788"
                                 z3="12.935771"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.154569"
                                 y3="0.727974"
                                 z3="13.784895"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.838036"
                                 y3="10.553753"
                                 z3="11.647463"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2815,1.7432,11.6984;3.9492,5.2655,11.2075;3.4828,8.4619,12.8113;3.9859,5.2331,9.4761;5.6038,5.2577,11.7168;1.7196,1.0301,11.923;3.8474,1.3221,10.1154;3.0955,6.89,11.7554;4.9704,8.2521,13.6749;2.2152,8.6592,13.973;3.6656,10.0319,11.7422;3.1136,3.6593,11.8291;4.5463,1.0308,12.9358;4.1546,.728,13.7849;2.838,10.5538,11.6475;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01194517</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00308342</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">0.00089251</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">0.00308342</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089251</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05273674</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">0.02573939</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="3.28166"
                                 y3="1.742013"
                                 z3="11.700952"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="3.954982"
                                 y3="5.265616"
                                 z3="11.230494"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.47018"
                                 y3="8.479203"
                                 z3="12.821708"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.965257"
                                 y3="5.227613"
                                 z3="9.498998"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.617036"
                                 y3="5.258135"
                                 z3="11.715111"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.720416"
                                 y3="1.036595"
                                 z3="11.952086"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.804207"
                                 y3="1.338506"
                                 z3="10.098222"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.103506"
                                 y3="6.893187"
                                 z3="11.777798"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.933454"
                                 y3="8.272372"
                                 z3="13.726832"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.169602"
                                 y3="8.699881"
                                 z3="13.941411"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.692391"
                                 y3="10.027033"
                                 z3="11.728245"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.129154"
                                 y3="3.65709"
                                 z3="11.859254"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.565842"
                                 y3="0.994986"
                                 z3="12.89691"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.191151"
                                 y3="0.677088"
                                 z3="13.748302"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.87066"
                                 y3="10.549367"
                                 z3="11.594726"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2817,1.742,11.701;3.955,5.2656,11.2305;3.4702,8.4792,12.8217;3.9653,5.2276,9.499;5.617,5.2581,11.7151;1.7204,1.0366,11.9521;3.8042,1.3385,10.0982;3.1035,6.8932,11.7778;4.9335,8.2724,13.7268;2.1696,8.6999,13.9414;3.6924,10.027,11.7282;3.1292,3.6571,11.8593;4.5658,.995,12.8969;4.1912,.6771,13.7483;2.8707,10.5494,11.5947;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01178741</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00406004</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">0.00114298</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">0.00406004</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114298</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07568779</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">0.02697359</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="3.267248"
                                 y3="1.748926"
                                 z3="11.707136"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="3.9961"
                                 y3="5.266673"
                                 z3="11.240387"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.456845"
                                 y3="8.488608"
                                 z3="12.832381"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.99523"
                                 y3="5.221774"
                                 z3="9.509393"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.660225"
                                 y3="5.251784"
                                 z3="11.717808"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.700243"
                                 y3="1.07454"
                                 z3="12.002428"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.72852"
                                 y3="1.344089"
                                 z3="10.085455"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.139305"
                                 y3="6.892371"
                                 z3="11.788568"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.907025"
                                 y3="8.311913"
                                 z3="13.764597"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.128642"
                                 y3="8.698841"
                                 z3="13.92147"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.683499"
                                 y3="10.02265"
                                 z3="11.720794"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.158973"
                                 y3="3.665993"
                                 z3="11.876954"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.571341"
                                 y3="0.959387"
                                 z3="12.853254"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.218447"
                                 y3="0.641223"
                                 z3="13.714099"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.857855"
                                 y3="10.529913"
                                 z3="11.556325"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2672,1.7489,11.7071;3.9961,5.2667,11.2404;3.4568,8.4886,12.8324;3.9952,5.2218,9.5094;5.6602,5.2518,11.7178;1.7002,1.0745,12.0024;3.7285,1.3441,10.0855;3.1393,6.8924,11.7886;4.907,8.3119,13.7646;2.1286,8.6988,13.9215;3.6835,10.0227,11.7208;3.159,3.666,11.877;4.5713,.9594,12.8533;4.2184,.6412,13.7141;2.8579,10.5299,11.5563;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01183393</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00538678</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">0.00156858</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">0.00538678</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156858</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08721932</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">0.03800936</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="3.241477"
                                 y3="1.767061"
                                 z3="11.714271"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.067839"
                                 y3="5.272444"
                                 z3="11.202001"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.448294"
                                 y3="8.463722"
                                 z3="12.840087"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.08245"
                                 y3="5.231557"
                                 z3="9.471484"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.726698"
                                 y3="5.250547"
                                 z3="11.697689"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.657858"
                                 y3="1.15151"
                                 z3="12.045305"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.667293"
                                 y3="1.314513"
                                 z3="10.095457"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.190833"
                                 y3="6.876416"
                                 z3="11.773964"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.91382"
                                 y3="8.33771"
                                 z3="13.75663"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.126903"
                                 y3="8.61974"
                                 z3="13.948447"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.623958"
                                 y3="10.00874"
                                 z3="11.734834"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.199078"
                                 y3="3.690229"
                                 z3="11.84782"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.543472"
                                 y3="0.963201"
                                 z3="12.854331"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.196884"
                                 y3="0.678549"
                                 z3="13.729654"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.78264"
                                 y3="10.492745"
                                 z3="11.579078"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2415,1.7671,11.7143;4.0678,5.2724,11.202;3.4483,8.4637,12.8401;4.0824,5.2316,9.4715;5.7267,5.2505,11.6977;1.6579,1.1515,12.0453;3.6673,1.3145,10.0955;3.1908,6.8764,11.774;4.9138,8.3377,13.7566;2.1269,8.6197,13.9484;3.624,10.0087,11.7348;3.1991,3.6902,11.8478;4.5435,.9632,12.8543;4.1969,.6785,13.7297;2.7826,10.4927,11.5791;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01211201</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00407525</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">0.00120307</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">0.00407525</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120307</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07534859</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">0.02628589</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="3.255169"
                                 y3="1.757117"
                                 z3="11.712253"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.025565"
                                 y3="5.273555"
                                 z3="11.192252"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.441231"
                                 y3="8.45503"
                                 z3="12.832062"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.042014"
                                 y3="5.229943"
                                 z3="9.461167"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.685209"
                                 y3="5.278006"
                                 z3="11.685649"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.67967"
                                 y3="1.124179"
                                 z3="12.051684"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.686415"
                                 y3="1.303578"
                                 z3="10.096476"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.148288"
                                 y3="6.877257"
                                 z3="11.75986"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.880553"
                                 y3="8.273471"
                                 z3="13.780547"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.108742"
                                 y3="8.645613"
                                 z3="13.921165"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.681762"
                                 y3="10.010776"
                                 z3="11.754346"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.18926"
                                 y3="3.679903"
                                 z3="11.847334"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.566687"
                                 y3="0.984805"
                                 z3="12.863358"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.220946"
                                 y3="0.703092"
                                 z3="13.739309"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.857989"
                                 y3="10.522359"
                                 z3="11.593588"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2552,1.7571,11.7123;4.0256,5.2736,11.1923;3.4412,8.455,12.8321;4.042,5.2299,9.4612;5.6852,5.278,11.6856;1.6797,1.1242,12.0517;3.6864,1.3036,10.0965;3.1483,6.8773,11.7599;4.8806,8.2735,13.7805;2.1087,8.6456,13.9212;3.6818,10.0108,11.7543;3.1893,3.6799,11.8473;4.5667,.9848,12.8634;4.2209,.7031,13.7393;2.858,10.5224,11.5936;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01194024</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202633</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">0.00052885</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">0.00202633</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052885</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07046701</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">0.02449767</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="3.245679"
                                 y3="1.751704"
                                 z3="11.710202"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.034737"
                                 y3="5.270202"
                                 z3="11.216709"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.429202"
                                 y3="8.465607"
                                 z3="12.827686"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.064712"
                                 y3="5.221379"
                                 z3="9.485717"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.690306"
                                 y3="5.286758"
                                 z3="11.723656"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.677046"
                                 y3="1.130907"
                                 z3="12.100553"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.615948"
                                 y3="1.306817"
                                 z3="10.076959"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.150255"
                                 y3="6.877016"
                                 z3="11.765762"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.848407"
                                 y3="8.283057"
                                 z3="13.805643"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.075235"
                                 y3="8.670918"
                                 z3="13.886265"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.697454"
                                 y3="10.014582"
                                 z3="11.746634"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.204678"
                                 y3="3.673452"
                                 z3="11.86853"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.587209"
                                 y3="0.959833"
                                 z3="12.81229"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.269083"
                                 y3="0.677607"
                                 z3="13.698578"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.87955"
                                 y3="10.528846"
                                 z3="11.565864"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2457,1.7517,11.7102;4.0347,5.2702,11.2167;3.4292,8.4656,12.8277;4.0647,5.2214,9.4857;5.6903,5.2868,11.7237;1.677,1.1309,12.1006;3.6159,1.3068,10.077;3.1503,6.877,11.7658;4.8484,8.2831,13.8056;2.0752,8.6709,13.8863;3.6975,10.0146,11.7466;3.2047,3.6735,11.8685;4.5872,.9598,12.8123;4.2691,.6776,13.6986;2.8796,10.5288,11.5659;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01201109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00210519</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">0.00059955</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">0.00210519</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00059955</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06560962</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">0.02132612</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="3.23255"
                                 y3="1.744793"
                                 z3="11.706359"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.04391"
                                 y3="5.265876"
                                 z3="11.239171"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.41987"
                                 y3="8.471161"
                                 z3="12.816872"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.10443"
                                 y3="5.21489"
                                 z3="9.508978"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.689978"
                                 y3="5.297957"
                                 z3="11.776049"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.671847"
                                 y3="1.135109"
                                 z3="12.142611"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.550338"
                                 y3="1.302121"
                                 z3="10.061007"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.148108"
                                 y3="6.874224"
                                 z3="11.764804"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.830391"
                                 y3="8.288298"
                                 z3="13.806881"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.057105"
                                 y3="8.686734"
                                 z3="13.86157"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.702581"
                                 y3="10.020881"
                                 z3="11.74042"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.216292"
                                 y3="3.66547"
                                 z3="11.881216"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.602832"
                                 y3="0.945148"
                                 z3="12.766669"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.310835"
                                 y3="0.666715"
                                 z3="13.663451"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.88843"
                                 y3="10.53931"
                                 z3="11.554992"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2325,1.7448,11.7064;4.0439,5.2659,11.2392;3.4199,8.4712,12.8169;4.1044,5.2149,9.509;5.69,5.298,11.776;1.6718,1.1351,12.1426;3.5503,1.3021,10.061;3.1481,6.8742,11.7648;4.8304,8.2883,13.8069;2.0571,8.6867,13.8616;3.7026,10.0209,11.7404;3.2163,3.6655,11.8812;4.6028,.9451,12.7667;4.3108,.6667,13.6635;2.8884,10.5393,11.555;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01218197</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286505</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">0.00065066</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">0.00286505</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065066</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11295849</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">0.04854190</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="3.219648"
                                 y3="1.730211"
                                 z3="11.699443"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.042524"
                                 y3="5.256912"
                                 z3="11.31114"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.406262"
                                 y3="8.501692"
                                 z3="12.798927"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.146975"
                                 y3="5.195074"
                                 z3="9.582896"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.674707"
                                 y3="5.312671"
                                 z3="11.887099"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.681374"
                                 y3="1.119514"
                                 z3="12.209203"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.43738"
                                 y3="1.331107"
                                 z3="10.027143"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.136757"
                                 y3="6.877298"
                                 z3="11.784627"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.792389"
                                 y3="8.321109"
                                 z3="13.823219"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.021864"
                                 y3="8.751959"
                                 z3="13.805361"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.725644"
                                 y3="10.032335"
                                 z3="11.705019"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.230243"
                                 y3="3.644194"
                                 z3="11.934874"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.638223"
                                 y3="0.893363"
                                 z3="12.661884"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.394219"
                                 y3="0.595061"
                                 z3="13.566423"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.921288"
                                 y3="10.556185"
                                 z3="11.493792"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2196,1.7302,11.6994;4.0425,5.2569,11.3111;3.4063,8.5017,12.7989;4.147,5.1951,9.5829;5.6747,5.3127,11.8871;1.6814,1.1195,12.2092;3.4374,1.3311,10.0271;3.1368,6.8773,11.7846;4.7924,8.3211,13.8232;2.0219,8.752,13.8054;3.7256,10.0323,11.705;3.2302,3.6442,11.9349;4.6382,.8934,12.6619;4.3942,.5951,13.5664;2.9213,10.5562,11.4938;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01239721</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459610</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">0.00159559</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">0.00459610</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00159559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08120528</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">0.02957442</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="3.203921"
                                 y3="1.729267"
                                 z3="11.699427"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.066129"
                                 y3="5.254515"
                                 z3="11.346819"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.40141"
                                 y3="8.51002"
                                 z3="12.784994"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.219282"
                                 y3="5.188503"
                                 z3="9.622523"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.680966"
                                 y3="5.323236"
                                 z3="11.968304"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.67155"
                                 y3="1.135362"
                                 z3="12.24503"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.363184"
                                 y3="1.350045"
                                 z3="10.015338"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.143024"
                                 y3="6.872708"
                                 z3="11.791739"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.797012"
                                 y3="8.356799"
                                 z3="13.800559"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.020847"
                                 y3="8.758424"
                                 z3="13.798647"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.701318"
                                 y3="10.034225"
                                 z3="11.676105"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.248144"
                                 y3="3.639435"
                                 z3="11.957915"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.640946"
                                 y3="0.860373"
                                 z3="12.603329"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.419999"
                                 y3="0.553734"
                                 z3="13.511039"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.891766"
                                 y3="10.55204"
                                 z3="11.469282"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.2039,1.7293,11.6994;4.0661,5.2545,11.3468;3.4014,8.51,12.785;4.2193,5.1885,9.6225;5.681,5.3232,11.9683;1.6716,1.1354,12.245;3.3632,1.35,10.0153;3.143,6.8727,11.7917;4.797,8.3568,13.8006;2.0208,8.7584,13.7986;3.7013,10.0342,11.6761;3.2481,3.6394,11.9579;4.6409,.8604,12.6033;4.42,.5537,13.511;2.8918,10.552,11.4693;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01266033</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00354053</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">0.00133174</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">0.00354053</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133174</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24603159</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">0.08993196</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="3.15548"
                                 y3="1.744096"
                                 z3="11.710356"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.166587"
                                 y3="5.253611"
                                 z3="11.433113"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.387809"
                                 y3="8.516941"
                                 z3="12.746413"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.465314"
                                 y3="5.17789"
                                 z3="9.729604"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.720987"
                                 y3="5.353603"
                                 z3="12.189144"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.635246"
                                 y3="1.217293"
                                 z3="12.348303"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.151863"
                                 y3="1.423517"
                                 z3="10.004543"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.182051"
                                 y3="6.850497"
                                 z3="11.807599"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.824227"
                                 y3="8.471802"
                                 z3="13.714057"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.031708"
                                 y3="8.736316"
                                 z3="13.806301"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.595435"
                                 y3="10.020759"
                                 z3="11.588052"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.314533"
                                 y3="3.640036"
                                 z3="12.013455"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.619623"
                                 y3="0.767407"
                                 z3="12.441158"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.456979"
                                 y3="0.435108"
                                 z3="13.352087"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.761657"
                                 y3="10.509808"
                                 z3="11.406864"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1555,1.7441,11.7104;4.1666,5.2536,11.4331;3.3878,8.5169,12.7464;4.4653,5.1779,9.7296;5.721,5.3536,12.1891;1.6352,1.2173,12.3483;3.1519,1.4235,10.0045;3.1821,6.8505,11.8076;4.8242,8.4718,13.7141;2.0317,8.7363,13.8063;3.5954,10.0208,11.5881;3.3145,3.64,12.0135;4.6196,.7674,12.4412;4.457,.4351,13.3521;2.7617,10.5098,11.4069;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01301786</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00902691</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">0.00252481</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">0.00902691</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252481</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30469721</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">0.11619542</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="3.136911"
                                 y3="1.771768"
                                 z3="11.751378"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.261167"
                                 y3="5.257775"
                                 z3="11.529867"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.332681"
                                 y3="8.538018"
                                 z3="12.733177"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.59037"
                                 y3="5.151493"
                                 z3="9.834006"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.800696"
                                 y3="5.401231"
                                 z3="12.307869"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.693758"
                                 y3="1.288737"
                                 z3="12.576939"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.847166"
                                 y3="1.582031"
                                 z3="10.051596"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.225045"
                                 y3="6.833949"
                                 z3="11.854724"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.679757"
                                 y3="8.561455"
                                 z3="13.823567"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.889955"
                                 y3="8.774597"
                                 z3="13.670871"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.620512"
                                 y3="9.980592"
                                 z3="11.515713"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.43312"
                                 y3="3.636104"
                                 z3="12.132269"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.608972"
                                 y3="0.643221"
                                 z3="12.1841"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.548135"
                                 y3="0.245533"
                                 z3="13.079808"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.801253"
                                 y3="10.45218"
                                 z3="11.245165"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1369,1.7718,11.7514;4.2612,5.2578,11.5299;3.3327,8.538,12.7332;4.5904,5.1515,9.834;5.8007,5.4012,12.3079;1.6938,1.2887,12.5769;2.8472,1.582,10.0516;3.225,6.8339,11.8547;4.6798,8.5615,13.8236;1.89,8.7746,13.6709;3.6205,9.9806,11.5157;3.4331,3.6361,12.1323;4.609,.6432,12.1841;4.5481,.2455,13.0798;2.8013,10.4522,11.2452;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01259254</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01056184</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">0.00329278</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">0.01056184</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329278</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07900627</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">0.03024320</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="3.148114"
                                 y3="1.768339"
                                 z3="11.746796"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.235812"
                                 y3="5.260136"
                                 z3="11.494572"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.34034"
                                 y3="8.532601"
                                 z3="12.744675"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.527351"
                                 y3="5.155606"
                                 z3="9.79159"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.792456"
                                 y3="5.394852"
                                 z3="12.239512"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.683162"
                                 y3="1.278848"
                                 z3="12.528965"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.926172"
                                 y3="1.547408"
                                 z3="10.040822"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.213263"
                                 y3="6.839862"
                                 z3="11.844108"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.689545"
                                 y3="8.527802"
                                 z3="13.832534"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.902083"
                                 y3="8.770706"
                                 z3="13.686834"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.635112"
                                 y3="9.987472"
                                 z3="11.544072"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.412395"
                                 y3="3.641526"
                                 z3="12.109601"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.616993"
                                 y3="0.665869"
                                 z3="12.253907"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.528455"
                                 y3="0.281166"
                                 z3="13.153319"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.818245"
                                 y3="10.466489"
                                 z3="11.279742"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1481,1.7683,11.7468;4.2358,5.2601,11.4946;3.3403,8.5326,12.7447;4.5274,5.1556,9.7916;5.7925,5.3949,12.2395;1.6832,1.2788,12.529;2.9262,1.5474,10.0408;3.2133,6.8399,11.8441;4.6895,8.5278,13.8325;1.9021,8.7707,13.6868;3.6351,9.9875,11.5441;3.4124,3.6415,12.1096;4.617,.6659,12.2539;4.5285,.2812,13.1533;2.8182,10.4665,11.2797;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01277299</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00859867</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">0.00284961</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">0.00859867</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284961</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20147901</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">0.07438050</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="3.171827"
                                 y3="1.767522"
                                 z3="11.729214"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.198783"
                                 y3="5.266481"
                                 z3="11.404821"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.364989"
                                 y3="8.504812"
                                 z3="12.764886"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.418086"
                                 y3="5.170055"
                                 z3="9.689957"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.783506"
                                 y3="5.404289"
                                 z3="12.087786"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.651919"
                                 y3="1.281118"
                                 z3="12.400613"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.127651"
                                 y3="1.471756"
                                 z3="10.021958"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.18869"
                                 y3="6.839233"
                                 z3="11.813339"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.742866"
                                 y3="8.445438"
                                 z3="13.813705"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.958069"
                                 y3="8.732275"
                                 z3="13.748007"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.629147"
                                 y3="9.998029"
                                 z3="11.606437"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.390944"
                                 y3="3.655794"
                                 z3="12.052915"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.603526"
                                 y3="0.721301"
                                 z3="12.434098"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.433657"
                                 y3="0.373733"
                                 z3="13.338873"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.805837"
                                 y3="10.486849"
                                 z3="11.384439"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1718,1.7675,11.7292;4.1988,5.2665,11.4048;3.365,8.5048,12.7649;4.4181,5.1701,9.69;5.7835,5.4043,12.0878;1.6519,1.2811,12.4006;3.1277,1.4718,10.022;3.1887,6.8392,11.8133;4.7429,8.4454,13.8137;1.9581,8.7323,13.748;3.6291,9.998,11.6064;3.3909,3.6558,12.0529;4.6035,.7213,12.4341;4.4337,.3737,13.3389;2.8058,10.4868,11.3844;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01304775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259237</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">0.00106047</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">0.00259237</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00106047</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13769685</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">0.05731476</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="3.166261"
                                 y3="1.795815"
                                 z3="11.75019"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.269541"
                                 y3="5.271317"
                                 z3="11.425722"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.337198"
                                 y3="8.495957"
                                 z3="12.758055"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.469986"
                                 y3="5.152787"
                                 z3="9.709278"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.854982"
                                 y3="5.47343"
                                 z3="12.090701"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.67487"
                                 y3="1.369316"
                                 z3="12.520351"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.989955"
                                 y3="1.55354"
                                 z3="10.044369"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.209221"
                                 y3="6.815158"
                                 z3="11.818872"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.663894"
                                 y3="8.452653"
                                 z3="13.872174"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.884931"
                                 y3="8.718887"
                                 z3="13.668648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.626158"
                                 y3="9.979902"
                                 z3="11.594434"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.509282"
                                 y3="3.65833"
                                 z3="12.117527"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.572878"
                                 y3="0.646452"
                                 z3="12.34006"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.434153"
                                 y3="0.278057"
                                 z3="13.242051"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.806187"
                                 y3="10.457084"
                                 z3="11.338617"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1663,1.7958,11.7502;4.2695,5.2713,11.4257;3.3372,8.496,12.7581;4.47,5.1528,9.7093;5.855,5.4734,12.0907;1.6749,1.3693,12.5204;2.99,1.5535,10.0444;3.2092,6.8152,11.8189;4.6639,8.4527,13.8722;1.8849,8.7189,13.6686;3.6262,9.9799,11.5944;3.5093,3.6583,12.1175;4.5729,.6465,12.3401;4.4342,.2781,13.2421;2.8062,10.4571,11.3386;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01287395</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374206</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">0.00119228</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">0.00374206</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00119228</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03341695</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">0.01439042</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="3.167195"
                                 y3="1.806089"
                                 z3="11.757294"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.290566"
                                 y3="5.274347"
                                 z3="11.425534"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.329576"
                                 y3="8.491542"
                                 z3="12.760468"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.47847"
                                 y3="5.149999"
                                 z3="9.708074"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.879396"
                                 y3="5.488796"
                                 z3="12.078703"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.679648"
                                 y3="1.398045"
                                 z3="12.544588"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.964215"
                                 y3="1.57536"
                                 z3="10.0528"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.218374"
                                 y3="6.809433"
                                 z3="11.820765"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.643912"
                                 y3="8.455855"
                                 z3="13.889633"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.865622"
                                 y3="8.708728"
                                 z3="13.653698"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.622749"
                                 y3="9.972182"
                                 z3="11.593834"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.542699"
                                 y3="3.661326"
                                 z3="12.130561"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.559757"
                                 y3="0.627946"
                                 z3="12.323757"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.424456"
                                 y3="0.255621"
                                 z3="13.22441"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.802864"
                                 y3="10.443416"
                                 z3="11.32693"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1672,1.8061,11.7573;4.2906,5.2743,11.4255;3.3296,8.4915,12.7605;4.4785,5.15,9.7081;5.8794,5.4888,12.0787;1.6796,1.398,12.5446;2.9642,1.5754,10.0528;3.2184,6.8094,11.8208;4.6439,8.4559,13.8896;1.8656,8.7087,13.6537;3.6227,9.9722,11.5938;3.5427,3.6613,12.1306;4.5598,.6279,12.3238;4.4245,.2556,13.2244;2.8029,10.4434,11.3269;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01284577</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00442613</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">0.00126041</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">0.00442613</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126041</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02593310</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">0.01021828</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="3.164406"
                                 y3="1.813253"
                                 z3="11.760883"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.309085"
                                 y3="5.274335"
                                 z3="11.430964"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.325453"
                                 y3="8.491022"
                                 z3="12.763696"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.485207"
                                 y3="5.144519"
                                 z3="9.71263"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.903251"
                                 y3="5.492231"
                                 z3="12.071418"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.671663"
                                 y3="1.415709"
                                 z3="12.542662"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.954586"
                                 y3="1.588566"
                                 z3="10.055461"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.231568"
                                 y3="6.808137"
                                 z3="11.82099"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.644553"
                                 y3="8.470047"
                                 z3="13.888626"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.857901"
                                 y3="8.694605"
                                 z3="13.657774"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.608783"
                                 y3="9.96982"
                                 z3="11.591687"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.568632"
                                 y3="3.66085"
                                 z3="12.14289"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.544743"
                                 y3="0.616687"
                                 z3="12.316303"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.413944"
                                 y3="0.247449"
                                 z3="13.217687"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.785721"
                                 y3="10.431456"
                                 z3="11.31738"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1644,1.8133,11.7609;4.3091,5.2743,11.431;3.3255,8.491,12.7637;4.4852,5.1445,9.7126;5.9033,5.4922,12.0714;1.6717,1.4157,12.5427;2.9546,1.5886,10.0555;3.2316,6.8081,11.821;4.6446,8.47,13.8886;1.8579,8.6946,13.6578;3.6088,9.9698,11.5917;3.5686,3.6608,12.1429;4.5447,.6167,12.3163;4.4139,.2474,13.2177;2.7857,10.4315,11.3174;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01294829</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244093</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">0.00084959</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">0.00244093</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084959</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06743021</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">0.03035890</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="3.163024"
                                 y3="1.820238"
                                 z3="11.749262"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.325227"
                                 y3="5.274653"
                                 z3="11.417984"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.335162"
                                 y3="8.483693"
                                 z3="12.774071"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.47736"
                                 y3="5.141697"
                                 z3="9.697672"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.928708"
                                 y3="5.494075"
                                 z3="12.035891"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.637002"
                                 y3="1.445748"
                                 z3="12.475231"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.018388"
                                 y3="1.573326"
                                 z3="10.039703"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.247544"
                                 y3="6.807791"
                                 z3="11.813939"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.689594"
                                 y3="8.481822"
                                 z3="13.855964"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.889547"
                                 y3="8.656601"
                                 z3="13.71073"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.563895"
                                 y3="9.971005"
                                 z3="11.600856"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.596764"
                                 y3="3.660446"
                                 z3="12.139194"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.512251"
                                 y3="0.620158"
                                 z3="12.368424"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.359514"
                                 y3="0.277122"
                                 z3="13.27662"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.725518"
                                 y3="10.410311"
                                 z3="11.335507"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.163,1.8202,11.7493;4.3252,5.2747,11.418;3.3352,8.4837,12.7741;4.4774,5.1417,9.6977;5.9287,5.4941,12.0359;1.637,1.4457,12.4752;3.0184,1.5733,10.0397;3.2475,6.8078,11.8139;4.6896,8.4818,13.856;1.8895,8.6566,13.7107;3.5639,9.971,11.6009;3.5968,3.6604,12.1392;4.5123,.6202,12.3684;4.3595,.2771,13.2766;2.7255,10.4103,11.3355;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01322931</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00240746</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">0.00088989</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">0.00240746</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00088989</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02198569</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">0.00887062</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="3.161074"
                                 y3="1.820605"
                                 z3="11.746758"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.328294"
                                 y3="5.274314"
                                 z3="11.418735"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.338583"
                                 y3="8.485824"
                                 z3="12.775072"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.481458"
                                 y3="5.138196"
                                 z3="9.698988"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.932037"
                                 y3="5.490633"
                                 z3="12.037049"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.625805"
                                 y3="1.451624"
                                 z3="12.456349"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.033927"
                                 y3="1.57092"
                                 z3="10.036224"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.255151"
                                 y3="6.811871"
                                 z3="11.812129"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.705233"
                                 y3="8.494562"
                                 z3="13.840905"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.903288"
                                 y3="8.645353"
                                 z3="13.730603"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.54792"
                                 y3="9.975269"
                                 z3="11.601311"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.602724"
                                 y3="3.658138"
                                 z3="12.14012"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.503877"
                                 y3="0.619788"
                                 z3="12.376843"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.346594"
                                 y3="0.279212"
                                 z3="13.285336"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.703533"
                                 y3="10.402377"
                                 z3="11.334627"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1611,1.8206,11.7468;4.3283,5.2743,11.4187;3.3386,8.4858,12.7751;4.4815,5.1382,9.699;5.932,5.4906,12.037;1.6258,1.4516,12.4563;3.0339,1.5709,10.0362;3.2552,6.8119,11.8121;4.7052,8.4946,13.8409;1.9033,8.6454,13.7306;3.5479,9.9753,11.6013;3.6027,3.6581,12.1401;4.5039,.6198,12.3768;4.3466,.2792,13.2853;2.7035,10.4024,11.3346;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01335194</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272860</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">0.00080067</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">0.00272860</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080067</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07468420</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">0.03023907</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="3.162848"
                                 y3="1.821081"
                                 z3="11.73806"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.332822"
                                 y3="5.274248"
                                 z3="11.418902"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.355893"
                                 y3="8.493785"
                                 z3="12.775667"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.487262"
                                 y3="5.131268"
                                 z3="9.700328"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.936928"
                                 y3="5.479723"
                                 z3="12.039023"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.598053"
                                 y3="1.465409"
                                 z3="12.389395"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.100373"
                                 y3="1.564631"
                                 z3="10.025226"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.273665"
                                 y3="6.822903"
                                 z3="11.810514"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.760204"
                                 y3="8.532065"
                                 z3="13.789249"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.958276"
                                 y3="8.617706"
                                 z3="13.791104"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.493485"
                                 y3="9.988593"
                                 z3="11.599269"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.610437"
                                 y3="3.654751"
                                 z3="12.14055"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.478879"
                                 y3="0.616871"
                                 z3="12.414115"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.291526"
                                 y3="0.275411"
                                 z3="13.317082"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.628848"
                                 y3="10.380241"
                                 z3="11.342565"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1628,1.8211,11.7381;4.3328,5.2742,11.4189;3.3559,8.4938,12.7757;4.4873,5.1313,9.7003;5.9369,5.4797,12.039;1.5981,1.4654,12.3894;3.1004,1.5646,10.0252;3.2737,6.8229,11.8105;4.7602,8.5321,13.7892;1.9583,8.6177,13.7911;3.4935,9.9886,11.5993;3.6104,3.6548,12.1405;4.4789,.6169,12.4141;4.2915,.2754,13.3171;2.6288,10.3802,11.3426;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01370738</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272656</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">0.00069248</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">0.00272656</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069248</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09535039</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">0.04148288</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="3.149732"
                                 y3="1.824979"
                                 z3="11.743531"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.35897"
                                 y3="5.269085"
                                 z3="11.469209"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.362406"
                                 y3="8.516165"
                                 z3="12.75769"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.564235"
                                 y3="5.118907"
                                 z3="9.756799"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.943589"
                                 y3="5.478503"
                                 z3="12.134373"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.595449"
                                 y3="1.479611"
                                 z3="12.426957"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.039479"
                                 y3="1.623058"
                                 z3="10.026548"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.299942"
                                 y3="6.826595"
                                 z3="11.82875"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.782543"
                                 y3="8.605137"
                                 z3="13.744511"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.98697"
                                 y3="8.622812"
                                 z3="13.803466"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.439286"
                                 y3="9.992727"
                                 z3="11.553476"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.636829"
                                 y3="3.640894"
                                 z3="12.176167"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.462636"
                                 y3="0.576562"
                                 z3="12.340629"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.288776"
                                 y3="0.196638"
                                 z3="13.231683"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.558656"
                                 y3="10.347012"
                                 z3="11.29726"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1497,1.825,11.7435;4.359,5.2691,11.4692;3.3624,8.5162,12.7577;4.5642,5.1189,9.7568;5.9436,5.4785,12.1344;1.5954,1.4796,12.427;3.0395,1.6231,10.0265;3.2999,6.8266,11.8287;4.7825,8.6051,13.7445;1.987,8.6228,13.8035;3.4393,9.9927,11.5535;3.6368,3.6409,12.1762;4.4626,.5766,12.3406;4.2888,.1966,13.2317;2.5587,10.347,11.2973;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01395308</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00301193</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">0.00107183</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">0.00301193</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107183</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17724994</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">0.07811323</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="3.13528"
                                 y3="1.858836"
                                 z3="11.773139"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.448059"
                                 y3="5.267347"
                                 z3="11.525263"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.345927"
                                 y3="8.518408"
                                 z3="12.730011"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.710321"
                                 y3="5.107926"
                                 z3="9.821283"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.003357"
                                 y3="5.525778"
                                 z3="12.238747"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.631218"
                                 y3="1.569973"
                                 z3="12.584098"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.862229"
                                 y3="1.755882"
                                 z3="10.066684"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.348691"
                                 y3="6.805093"
                                 z3="11.84591"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.74656"
                                 y3="8.674446"
                                 z3="13.736802"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.954874"
                                 y3="8.597101"
                                 z3="13.754054"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.374878"
                                 y3="9.972163"
                                 z3="11.495987"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.75669"
                                 y3="3.625908"
                                 z3="12.234735"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.405245"
                                 y3="0.496408"
                                 z3="12.193382"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.263208"
                                 y3="0.058793"
                                 z3="13.06385"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.482962"
                                 y3="10.284623"
                                 z3="11.227102"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1353,1.8588,11.7731;4.4481,5.2673,11.5253;3.3459,8.5184,12.73;4.7103,5.1079,9.8213;6.0034,5.5258,12.2387;1.6312,1.57,12.5841;2.8622,1.7559,10.0667;3.3487,6.8051,11.8459;4.7466,8.6744,13.7368;1.9549,8.5971,13.7541;3.3749,9.9722,11.496;3.7567,3.6259,12.2347;4.4052,.4964,12.1934;4.2632,.0588,13.0639;2.483,10.2846,11.2271;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01383437</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00469718</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">0.00161831</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">0.00469718</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00161831</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04684814</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">0.02370298</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="3.141921"
                                 y3="1.879554"
                                 z3="11.786538"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.480758"
                                 y3="5.270643"
                                 z3="11.509954"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.331381"
                                 y3="8.495952"
                                 z3="12.729593"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.725103"
                                 y3="5.107172"
                                 z3="9.803444"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.04073"
                                 y3="5.546871"
                                 z3="12.207136"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.651928"
                                 y3="1.616821"
                                 z3="12.629446"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.824055"
                                 y3="1.790107"
                                 z3="10.085977"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.358598"
                                 y3="6.788276"
                                 z3="11.835001"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.708838"
                                 y3="8.648386"
                                 z3="13.770535"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.911257"
                                 y3="8.564679"
                                 z3="13.71565"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.379889"
                                 y3="9.959439"
                                 z3="11.506315"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.795571"
                                 y3="3.636929"
                                 z3="12.2395"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.384581"
                                 y3="0.484068"
                                 z3="12.184003"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.242323"
                                 y3="0.049144"
                                 z3="13.054844"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.492565"
                                 y3="10.280644"
                                 z3="11.233112"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1419,1.8796,11.7865;4.4808,5.2706,11.51;3.3314,8.496,12.7296;4.7251,5.1072,9.8034;6.0407,5.5469,12.2071;1.6519,1.6168,12.6294;2.8241,1.7901,10.086;3.3586,6.7883,11.835;4.7088,8.6484,13.7705;1.9113,8.5647,13.7157;3.3799,9.9594,11.5063;3.7956,3.6369,12.2395;4.3846,.4841,12.184;4.2423,.0491,13.0548;2.4926,10.2806,11.2331;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01368766</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252442</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">0.00101463</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">0.00252442</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00101463</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06227301</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">0.02573432</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="3.152582"
                                 y3="1.911482"
                                 z3="11.801444"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.525238"
                                 y3="5.271419"
                                 z3="11.493771"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.320515"
                                 y3="8.468291"
                                 z3="12.728564"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.733469"
                                 y3="5.094398"
                                 z3="9.783753"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.096898"
                                 y3="5.556207"
                                 z3="12.162469"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.655611"
                                 y3="1.679094"
                                 z3="12.638422"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.818833"
                                 y3="1.834552"
                                 z3="10.101228"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.380014"
                                 y3="6.767604"
                                 z3="11.822914"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.685684"
                                 y3="8.633186"
                                 z3="13.784182"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.883976"
                                 y3="8.510479"
                                 z3="13.696961"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.361401"
                                 y3="9.944967"
                                 z3="11.5202"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.834868"
                                 y3="3.656464"
                                 z3="12.253383"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.35436"
                                 y3="0.479589"
                                 z3="12.192918"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.194622"
                                 y3="0.048523"
                                 z3="13.061407"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.471428"
                                 y3="10.262429"
                                 z3="11.249432"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1526,1.9115,11.8014;4.5252,5.2714,11.4938;3.3205,8.4683,12.7286;4.7335,5.0944,9.7838;6.0969,5.5562,12.1625;1.6556,1.6791,12.6384;2.8188,1.8346,10.1012;3.38,6.7676,11.8229;4.6857,8.6332,13.7842;1.884,8.5105,13.697;3.3614,9.945,11.5202;3.8349,3.6565,12.2534;4.3544,.4796,12.1929;4.1946,.0485,13.0614;2.4714,10.2624,11.2494;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01346015</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00278893</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">0.00094813</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">0.00278893</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094813</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02461197</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">0.01309735</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="3.150926"
                                 y3="1.918935"
                                 z3="11.798824"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.536202"
                                 y3="5.268321"
                                 z3="11.484459"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.321806"
                                 y3="8.459224"
                                 z3="12.725972"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.739101"
                                 y3="5.084967"
                                 z3="9.774138"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.109327"
                                 y3="5.562396"
                                 z3="12.147136"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.64212"
                                 y3="1.701115"
                                 z3="12.618661"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.840739"
                                 y3="1.830889"
                                 z3="10.09493"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.385879"
                                 y3="6.762339"
                                 z3="11.808758"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.693593"
                                 y3="8.625382"
                                 z3="13.772258"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.892709"
                                 y3="8.486139"
                                 z3="13.705061"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.343829"
                                 y3="9.948434"
                                 z3="11.532639"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.850007"
                                 y3="3.657337"
                                 z3="12.253062"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.34263"
                                 y3="0.486257"
                                 z3="12.215561"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.171496"
                                 y3="0.063756"
                                 z3="13.086019"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.449133"
                                 y3="10.263191"
                                 z3="11.273572"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1509,1.9189,11.7988;4.5362,5.2683,11.4845;3.3218,8.4592,12.726;4.7391,5.085,9.7741;6.1093,5.5624,12.1471;1.6421,1.7011,12.6187;2.8407,1.8309,10.0949;3.3859,6.7623,11.8088;4.6936,8.6254,13.7723;1.8927,8.4861,13.7051;3.3438,9.9484,11.5326;3.85,3.6573,12.2531;4.3426,.4863,12.2156;4.1715,.0638,13.086;2.4491,10.2632,11.2736;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01354076</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00260155</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">0.00080367</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">0.00260155</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080367</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04949738</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">0.02027169</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="3.145282"
                                 y3="1.933759"
                                 z3="11.802157"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.563815"
                                 y3="5.264387"
                                 z3="11.466572"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.317358"
                                 y3="8.439709"
                                 z3="12.715898"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.772448"
                                 y3="5.067872"
                                 z3="9.758304"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.131689"
                                 y3="5.583389"
                                 z3="12.130468"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.634701"
                                 y3="1.750613"
                                 z3="12.628315"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.836629"
                                 y3="1.842899"
                                 z3="10.099683"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.400251"
                                 y3="6.751842"
                                 z3="11.778949"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.683387"
                                 y3="8.606452"
                                 z3="13.768703"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.890443"
                                 y3="8.438676"
                                 z3="13.695412"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.320771"
                                 y3="9.951848"
                                 z3="11.551844"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.891919"
                                 y3="3.655488"
                                 z3="12.251785"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.317745"
                                 y3="0.488827"
                                 z3="12.229189"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.141458"
                                 y3="0.075982"
                                 z3="13.104006"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.421604"
                                 y3="10.266943"
                                 z3="11.309764"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1453,1.9338,11.8022;4.5638,5.2644,11.4666;3.3174,8.4397,12.7159;4.7724,5.0679,9.7583;6.1317,5.5834,12.1305;1.6347,1.7506,12.6283;2.8366,1.8429,10.0997;3.4003,6.7518,11.7789;4.6834,8.6065,13.7687;1.8904,8.4387,13.6954;3.3208,9.9518,11.5518;3.8919,3.6555,12.2518;4.3177,.4888,12.2292;4.1415,.076,13.104;2.4216,10.2669,11.3098;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01344815</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00193355</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">0.00062922</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">0.00193355</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062922</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03955528</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">0.01558649</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="3.141057"
                                 y3="1.947162"
                                 z3="11.80578"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.586643"
                                 y3="5.261041"
                                 z3="11.466438"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.319074"
                                 y3="8.430091"
                                 z3="12.710514"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.79911"
                                 y3="5.054635"
                                 z3="9.760074"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.152489"
                                 y3="5.583773"
                                 z3="12.132668"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.624108"
                                 y3="1.78309"
                                 z3="12.624213"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.838059"
                                 y3="1.868748"
                                 z3="10.101521"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.419024"
                                 y3="6.746834"
                                 z3="11.768624"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.691389"
                                 y3="8.619197"
                                 z3="13.751117"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.902415"
                                 y3="8.406297"
                                 z3="13.70533"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.288513"
                                 y3="9.944851"
                                 z3="11.550175"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.911076"
                                 y3="3.657262"
                                 z3="12.260569"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.297666"
                                 y3="0.489383"
                                 z3="12.229082"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.116827"
                                 y3="0.077028"
                                 z3="13.103227"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.382048"
                                 y3="10.249291"
                                 z3="11.321719"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1411,1.9472,11.8058;4.5866,5.261,11.4664;3.3191,8.4301,12.7105;4.7991,5.0546,9.7601;6.1525,5.5838,12.1327;1.6241,1.7831,12.6242;2.8381,1.8687,10.1015;3.419,6.7468,11.7686;4.6914,8.6192,13.7511;1.9024,8.4063,13.7053;3.2885,9.9449,11.5502;3.9111,3.6573,12.2606;4.2977,.4894,12.2291;4.1168,.077,13.1032;2.382,10.2493,11.3217;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01344342</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144421</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">0.00042130</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">0.00144421</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042130</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04972411</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">0.02088873</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="3.136194"
                                 y3="1.971437"
                                 z3="11.816279"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.621053"
                                 y3="5.257076"
                                 z3="11.463825"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.317196"
                                 y3="8.409666"
                                 z3="12.703831"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.832673"
                                 y3="5.036025"
                                 z3="9.759421"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.185698"
                                 y3="5.586357"
                                 z3="12.128983"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.61626"
                                 y3="1.831864"
                                 z3="12.633329"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.828675"
                                 y3="1.918472"
                                 z3="10.111214"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.442865"
                                 y3="6.734436"
                                 z3="11.755209"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.689006"
                                 y3="8.623875"
                                 z3="13.740475"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.904951"
                                 y3="8.360177"
                                 z3="13.705526"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.255007"
                                 y3="9.926882"
                                 z3="11.547758"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.93502"
                                 y3="3.666184"
                                 z3="12.276261"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.272557"
                                 y3="0.493963"
                                 z3="12.221646"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.090214"
                                 y3="0.079673"
                                 z3="13.094201"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.34213"
                                 y3="10.222596"
                                 z3="11.333092"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1362,1.9714,11.8163;4.6211,5.2571,11.4638;3.3172,8.4097,12.7038;4.8327,5.036,9.7594;6.1857,5.5864,12.129;1.6163,1.8319,12.6333;2.8287,1.9185,10.1112;3.4429,6.7344,11.7552;4.689,8.6239,13.7405;1.905,8.3602,13.7055;3.255,9.9269,11.5478;3.935,3.6662,12.2763;4.2726,.494,12.2216;4.0902,.0797,13.0942;2.3421,10.2226,11.3331;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01320523</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00211531</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">0.00074976</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">0.00211531</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074976</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02747264</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">0.01099731</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="3.13413"
                                 y3="1.976644"
                                 z3="11.81695"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.627951"
                                 y3="5.254612"
                                 z3="11.451985"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.315188"
                                 y3="8.400748"
                                 z3="12.699865"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.838138"
                                 y3="5.023222"
                                 z3="9.748772"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.193047"
                                 y3="5.588774"
                                 z3="12.113707"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.607313"
                                 y3="1.848575"
                                 z3="12.62317"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.840325"
                                 y3="1.914323"
                                 z3="10.109884"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.450538"
                                 y3="6.735174"
                                 z3="11.733779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.68617"
                                 y3="8.610217"
                                 z3="13.738585"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.903827"
                                 y3="8.335143"
                                 z3="13.701788"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.247811"
                                 y3="9.932016"
                                 z3="11.562652"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.943022"
                                 y3="3.668016"
                                 z3="12.273888"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.266297"
                                 y3="0.501354"
                                 z3="12.239672"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.081364"
                                 y3="0.095614"
                                 z3="13.115788"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.334377"
                                 y3="10.234254"
                                 z3="11.360565"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1341,1.9766,11.817;4.628,5.2546,11.452;3.3152,8.4007,12.6999;4.8381,5.0232,9.7488;6.193,5.5888,12.1137;1.6073,1.8486,12.6232;2.8403,1.9143,10.1099;3.4505,6.7352,11.7338;4.6862,8.6102,13.7386;1.9038,8.3351,13.7018;3.2478,9.932,11.5627;3.943,3.668,12.2739;4.2663,.5014,12.2397;4.0814,.0956,13.1158;2.3344,10.2343,11.3606;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01316317</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226472</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">0.00074854</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">0.00226472</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074854</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02946785</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">0.01058003</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="3.130512"
                                 y3="1.986991"
                                 z3="11.821202"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.640366"
                                 y3="5.253709"
                                 z3="11.442925"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.31117"
                                 y3="8.389627"
                                 z3="12.694931"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.854345"
                                 y3="5.012192"
                                 z3="9.741433"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.203193"
                                 y3="5.595698"
                                 z3="12.106275"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.605401"
                                 y3="1.871236"
                                 z3="12.632672"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.833357"
                                 y3="1.92288"
                                 z3="10.114809"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.461023"
                                 y3="6.734972"
                                 z3="11.712126"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.678451"
                                 y3="8.5920"
                                 z3="13.740372"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.897052"
                                 y3="8.305675"
                                 z3="13.690964"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.240024"
                                 y3="9.932186"
                                 z3="11.57314"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.956432"
                                 y3="3.67136"
                                 z3="12.273691"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.256148"
                                 y3="0.506449"
                                 z3="12.244652"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.075241"
                                 y3="0.103893"
                                 z3="13.123073"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.326783"
                                 y3="10.239818"
                                 z3="11.378782"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1305,1.987,11.8212;4.6404,5.2537,11.4429;3.3112,8.3896,12.6949;4.8543,5.0122,9.7414;6.2032,5.5957,12.1063;1.6054,1.8712,12.6327;2.8334,1.9229,10.1148;3.461,6.735,11.7121;4.6785,8.592,13.7404;1.8971,8.3057,13.691;3.24,9.9322,11.5731;3.9564,3.6714,12.2737;4.2561,.5064,12.2447;4.0752,.1039,13.1231;2.3268,10.2398,11.3788;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01301777</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00153024</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">0.00051711</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">0.00153024</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051711</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03491472</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">0.01546075</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="3.127895"
                                 y3="2.004142"
                                 z3="11.831678"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.661114"
                                 y3="5.25388"
                                 z3="11.435729"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.302735"
                                 y3="8.375216"
                                 z3="12.690317"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.876748"
                                 y3="5.001143"
                                 z3="9.735829"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.22215"
                                 y3="5.603536"
                                 z3="12.09982"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.613943"
                                 y3="1.901345"
                                 z3="12.665323"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.806371"
                                 y3="1.950384"
                                 z3="10.129356"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.478098"
                                 y3="6.733126"
                                 z3="11.692522"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.658907"
                                 y3="8.573005"
                                 z3="13.751575"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.878191"
                                 y3="8.27076"
                                 z3="13.668667"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.233973"
                                 y3="9.925825"
                                 z3="11.579497"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.975192"
                                 y3="3.678838"
                                 z3="12.278412"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.241186"
                                 y3="0.507423"
                                 z3="12.234263"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.070176"
                                 y3="0.100934"
                                 z3="13.112635"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.322817"
                                 y3="10.239128"
                                 z3="11.385426"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1279,2.0041,11.8317;4.6611,5.2539,11.4357;3.3027,8.3752,12.6903;4.8767,5.0011,9.7358;6.2222,5.6035,12.0998;1.6139,1.9013,12.6653;2.8064,1.9504,10.1294;3.4781,6.7331,11.6925;4.6589,8.573,13.7516;1.8782,8.2708,13.6687;3.234,9.9258,11.5795;3.9752,3.6788,12.2784;4.2412,.5074,12.2343;4.0702,.1009,13.1126;2.3228,10.2391,11.3854;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01278379</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138162</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">0.00041738</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">0.00138162</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04742388</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">0.01742191</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="3.125092"
                                 y3="2.01499"
                                 z3="11.841412"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.680937"
                                 y3="5.254393"
                                 z3="11.439668"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.295703"
                                 y3="8.371266"
                                 z3="12.684607"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.906808"
                                 y3="4.997119"
                                 z3="9.741553"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.23695"
                                 y3="5.61222"
                                 z3="12.111561"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.631901"
                                 y3="1.92152"
                                 z3="12.712746"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.760037"
                                 y3="1.976664"
                                 z3="10.147822"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.495189"
                                 y3="6.734525"
                                 z3="11.681112"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.640432"
                                 y3="8.570454"
                                 z3="13.759984"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.862317"
                                 y3="8.249662"
                                 z3="13.646577"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.22618"
                                 y3="9.924455"
                                 z3="11.577641"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.999861"
                                 y3="3.677426"
                                 z3="12.282446"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.224105"
                                 y3="0.497074"
                                 z3="12.20544"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.068079"
                                 y3="0.081581"
                                 z3="13.082472"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.315906"
                                 y3="10.235337"
                                 z3="11.376007"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1251,2.015,11.8414;4.6809,5.2544,11.4397;3.2957,8.3713,12.6846;4.9068,4.9971,9.7416;6.237,5.6122,12.1116;1.6319,1.9215,12.7127;2.76,1.9767,10.1478;3.4952,6.7345,11.6811;4.6404,8.5705,13.76;1.8623,8.2497,13.6466;3.2262,9.9245,11.5776;3.9999,3.6774,12.2824;4.2241,.4971,12.2054;4.0681,.0816,13.0825;2.3159,10.2353,11.376;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01262642</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00308240</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">0.00074374</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">0.00308240</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00074374</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03290421</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">0.01580819</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="3.129418"
                                 y3="2.024684"
                                 z3="11.850095"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.703289"
                                 y3="5.255563"
                                 z3="11.435512"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.288702"
                                 y3="8.366087"
                                 z3="12.682391"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.924762"
                                 y3="4.991847"
                                 z3="9.737883"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.260695"
                                 y3="5.617508"
                                 z3="12.101637"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.649386"
                                 y3="1.95199"
                                 z3="12.745651"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.732934"
                                 y3="1.997877"
                                 z3="10.163647"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.516586"
                                 y3="6.737193"
                                 z3="11.669599"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.616646"
                                 y3="8.571522"
                                 z3="13.776982"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.845743"
                                 y3="8.223309"
                                 z3="13.626663"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.216247"
                                 y3="9.925143"
                                 z3="11.584043"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.02926"
                                 y3="3.677269"
                                 z3="12.282829"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.202495"
                                 y3="0.48388"
                                 z3="12.192503"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.047727"
                                 y3="0.065509"
                                 z3="13.068408"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.305609"
                                 y3="10.229304"
                                 z3="11.373206"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1294,2.0247,11.8501;4.7033,5.2556,11.4355;3.2887,8.3661,12.6824;4.9248,4.9918,9.7379;6.2607,5.6175,12.1016;1.6494,1.952,12.7457;2.7329,1.9979,10.1636;3.5166,6.7372,11.6696;4.6166,8.5715,13.777;1.8457,8.2233,13.6267;3.2162,9.9251,11.584;4.0293,3.6773,12.2828;4.2025,.4839,12.1925;4.0477,.0655,13.0684;2.3056,10.2293,11.3732;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01254496</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298173</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">0.00065973</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">0.00298173</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00065973</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04111530</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">0.01638993</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="3.135667"
                                 y3="1.99964"
                                 z3="11.8376"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.682792"
                                 y3="5.256915"
                                 z3="11.445011"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.294672"
                                 y3="8.392513"
                                 z3="12.690715"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.90047"
                                 y3="5.003547"
                                 z3="9.745514"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.24497"
                                 y3="5.604252"
                                 z3="12.107451"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.651606"
                                 y3="1.920101"
                                 z3="12.726283"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.745796"
                                 y3="1.956762"
                                 z3="10.150445"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.513752"
                                 y3="6.754751"
                                 z3="11.684711"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.626834"
                                 y3="8.606239"
                                 z3="13.777552"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.856608"
                                 y3="8.259063"
                                 z3="13.643383"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.222273"
                                 y3="9.943738"
                                 z3="11.581562"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.018653"
                                 y3="3.663132"
                                 z3="12.271774"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.213021"
                                 y3="0.466884"
                                 z3="12.1968"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.051286"
                                 y3="0.053811"
                                 z3="13.07427"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.311097"
                                 y3="10.237339"
                                 z3="11.357978"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1357,1.9996,11.8376;4.6828,5.2569,11.445;3.2947,8.3925,12.6907;4.9005,5.0035,9.7455;6.245,5.6043,12.1075;1.6516,1.9201,12.7263;2.7458,1.9568,10.1504;3.5138,6.7548,11.6847;4.6268,8.6062,13.7776;1.8566,8.2591,13.6434;3.2223,9.9437,11.5816;4.0187,3.6631,12.2718;4.213,.4669,12.1968;4.0513,.0538,13.0743;2.3111,10.2373,11.358;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01294637</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00300510</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">0.00089866</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">0.00300510</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089866</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09712052</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">0.03398899</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="3.135974"
                                 y3="1.983014"
                                 z3="11.819567"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.651997"
                                 y3="5.253479"
                                 z3="11.432358"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.308636"
                                 y3="8.395654"
                                 z3="12.696913"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.856473"
                                 y3="5.000461"
                                 z3="9.731603"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.221495"
                                 y3="5.586982"
                                 z3="12.083787"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.607823"
                                 y3="1.894506"
                                 z3="12.629163"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.838034"
                                 y3="1.902627"
                                 z3="10.114505"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.494471"
                                 y3="6.757662"
                                 z3="11.686155"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.664985"
                                 y3="8.609022"
                                 z3="13.753356"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.892252"
                                 y3="8.27505"
                                 z3="13.685442"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.223679"
                                 y3="9.952269"
                                 z3="11.596105"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.978295"
                                 y3="3.665071"
                                 z3="12.262057"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.238158"
                                 y3="0.492029"
                                 z3="12.261003"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.048847"
                                 y3="0.101403"
                                 z3="13.143257"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.308381"
                                 y3="10.249457"
                                 z3="11.395779"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.136,1.983,11.8196;4.652,5.2535,11.4324;3.3086,8.3957,12.6969;4.8565,5.0005,9.7316;6.2215,5.587,12.0838;1.6078,1.8945,12.6292;2.838,1.9026,10.1145;3.4945,6.7577,11.6862;4.665,8.609,13.7534;1.8923,8.2751,13.6854;3.2237,9.9523,11.5961;3.9783,3.6651,12.2621;4.2382,.492,12.261;4.0488,.1014,13.1433;2.3084,10.2495,11.3958;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01323112</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00474170</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">0.00099439</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">0.00474170</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099439</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04786206</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">0.02196871</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="3.134774"
                                 y3="1.996997"
                                 z3="11.836068"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.654602"
                                 y3="5.256544"
                                 z3="11.435807"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.299465"
                                 y3="8.382392"
                                 z3="12.695522"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.855469"
                                 y3="4.999418"
                                 z3="9.73489"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.224279"
                                 y3="5.587899"
                                 z3="12.088753"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.626188"
                                 y3="1.883619"
                                 z3="12.677025"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.794402"
                                 y3="1.943929"
                                 z3="10.136315"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.487457"
                                 y3="6.748388"
                                 z3="11.687533"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.638627"
                                 y3="8.573586"
                                 z3="13.779365"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.858231"
                                 y3="8.276833"
                                 z3="13.651108"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.253922"
                                 y3="9.935793"
                                 z3="11.587883"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.955202"
                                 y3="3.686906"
                                 z3="12.277352"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.253412"
                                 y3="0.502543"
                                 z3="12.227696"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.085793"
                                 y3="0.094961"
                                 z3="13.10557"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.347674"
                                 y3="10.248878"
                                 z3="11.370164"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1348,1.997,11.8361;4.6546,5.2565,11.4358;3.2995,8.3824,12.6955;4.8555,4.9994,9.7349;6.2243,5.5879,12.0888;1.6262,1.8836,12.677;2.7944,1.9439,10.1363;3.4875,6.7484,11.6875;4.6386,8.5736,13.7794;1.8582,8.2768,13.6511;3.2539,9.9358,11.5879;3.9552,3.6869,12.2774;4.2534,.5025,12.2277;4.0858,.095,13.1056;2.3477,10.2489,11.3702;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01281663</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00272792</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">0.00093937</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">0.00272792</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02239927</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">0.00895316</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="3.133421"
                                 y3="2.00129"
                                 z3="11.835987"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.666643"
                                 y3="5.25579"
                                 z3="11.435259"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.299269"
                                 y3="8.381095"
                                 z3="12.692617"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.874288"
                                 y3="4.997997"
                                 z3="9.735238"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.233102"
                                 y3="5.594615"
                                 z3="12.092114"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.627622"
                                 y3="1.903107"
                                 z3="12.684303"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.787452"
                                 y3="1.948885"
                                 z3="10.138027"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.497181"
                                 y3="6.747923"
                                 z3="11.682461"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.639795"
                                 y3="8.581479"
                                 z3="13.772718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.862814"
                                 y3="8.262146"
                                 z3="13.652594"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.237072"
                                 y3="9.936678"
                                 z3="11.588835"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.977601"
                                 y3="3.680773"
                                 z3="12.275607"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.237681"
                                 y3="0.495532"
                                 z3="12.225598"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.068164"
                                 y3="0.0889"
                                 z3="13.103954"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.327395"
                                 y3="10.242475"
                                 z3="11.375739"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1334,2.0013,11.836;4.6666,5.2558,11.4353;3.2993,8.3811,12.6926;4.8743,4.998,9.7352;6.2331,5.5946,12.0921;1.6276,1.9031,12.6843;2.7875,1.9489,10.138;3.4972,6.7479,11.6825;4.6398,8.5815,13.7727;1.8628,8.2621,13.6526;3.2371,9.9367,11.5888;3.9776,3.6808,12.2756;4.2377,.4955,12.2256;4.0682,.0889,13.104;2.3274,10.2425,11.3757;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01286483</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107916</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">0.00042953</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">0.00107916</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042953</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02305879</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">0.00919652</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="3.132441"
                                 y3="2.006494"
                                 z3="11.836948"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.679765"
                                 y3="5.255215"
                                 z3="11.434653"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.298183"
                                 y3="8.379119"
                                 z3="12.689746"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.893459"
                                 y3="4.996695"
                                 z3="9.735465"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.243162"
                                 y3="5.601455"
                                 z3="12.094955"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.631257"
                                 y3="1.923616"
                                 z3="12.695453"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.777059"
                                 y3="1.956389"
                                 z3="10.141509"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.507437"
                                 y3="6.74711"
                                 z3="11.67738"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.638137"
                                 y3="8.588027"
                                 z3="13.768585"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.86484"
                                 y3="8.246857"
                                 z3="13.651461"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.221467"
                                 y3="9.936696"
                                 z3="11.58967"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.00066"
                                 y3="3.675198"
                                 z3="12.274067"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.221507"
                                 y3="0.488254"
                                 z3="12.221377"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.051209"
                                 y3="0.081873"
                                 z3="13.100053"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.308915"
                                 y3="10.235685"
                                 z3="11.379726"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1324,2.0065,11.8369;4.6798,5.2552,11.4347;3.2982,8.3791,12.6897;4.8935,4.9967,9.7355;6.2432,5.6015,12.095;1.6313,1.9236,12.6955;2.7771,1.9564,10.1415;3.5074,6.7471,11.6774;4.6381,8.588,13.7686;1.8648,8.2469,13.6515;3.2215,9.9367,11.5897;4.0007,3.6752,12.2741;4.2215,.4883,12.2214;4.0512,.0819,13.1001;2.3089,10.2357,11.3797;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01286585</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070196</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">0.00017494</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">0.00070196</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00017494</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03905180</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">0.01438148</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="3.135669"
                                 y3="2.014024"
                                 z3="11.846444"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.694637"
                                 y3="5.257649"
                                 z3="11.434677"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.291667"
                                 y3="8.376442"
                                 z3="12.689162"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.907413"
                                 y3="4.998505"
                                 z3="9.73534"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.257478"
                                 y3="5.608642"
                                 z3="12.093792"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.651309"
                                 y3="1.940578"
                                 z3="12.734504"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.74495"
                                 y3="1.979165"
                                 z3="10.158594"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.51892"
                                 y3="6.747162"
                                 z3="11.676114"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.616894"
                                 y3="8.586096"
                                 z3="13.785993"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.846529"
                                 y3="8.235487"
                                 z3="13.631148"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.221162"
                                 y3="9.933888"
                                 z3="11.588612"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.021638"
                                 y3="3.675675"
                                 z3="12.275773"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.208061"
                                 y3="0.475957"
                                 z3="12.200186"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.04285"
                                 y3="0.061309"
                                 z3="13.075885"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.310322"
                                 y3="10.228106"
                                 z3="11.364824"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1357,2.014,11.8464;4.6946,5.2576,11.4347;3.2917,8.3764,12.6892;4.9074,4.9985,9.7353;6.2575,5.6086,12.0938;1.6513,1.9406,12.7345;2.7449,1.9792,10.1586;3.5189,6.7472,11.6761;4.6169,8.5861,13.786;1.8465,8.2355,13.6311;3.2212,9.9339,11.5886;4.0216,3.6757,12.2758;4.2081,.476,12.2002;4.0428,.0613,13.0759;2.3103,10.2281,11.3648;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01274795</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094222</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">0.00025611</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">0.00094222</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025611</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03646269</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">0.01340025</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="3.133412"
                                 y3="2.006732"
                                 z3="11.838361"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.680515"
                                 y3="5.256061"
                                 z3="11.43316"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.298126"
                                 y3="8.379092"
                                 z3="12.690713"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.89354"
                                 y3="4.998622"
                                 z3="9.733692"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.244248"
                                 y3="5.601131"
                                 z3="12.093257"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.632909"
                                 y3="1.924892"
                                 z3="12.698042"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.776002"
                                 y3="1.957002"
                                 z3="10.143211"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.509279"
                                 y3="6.748234"
                                 z3="11.677538"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.636223"
                                 y3="8.587999"
                                 z3="13.771904"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.862896"
                                 y3="8.245439"
                                 z3="13.649591"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.22194"
                                 y3="9.937152"
                                 z3="11.591289"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.001118"
                                 y3="3.676303"
                                 z3="12.272648"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.220944"
                                 y3="0.486848"
                                 z3="12.221219"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.048972"
                                 y3="0.080003"
                                 z3="13.099283"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.309375"
                                 y3="10.233175"
                                 z3="11.377142"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1334,2.0067,11.8384;4.6805,5.2561,11.4332;3.2981,8.3791,12.6907;4.8935,4.9986,9.7337;6.2442,5.6011,12.0933;1.6329,1.9249,12.698;2.776,1.957,10.1432;3.5093,6.7482,11.6775;4.6362,8.588,13.7719;1.8629,8.2454,13.6496;3.2219,9.9372,11.5913;4.0011,3.6763,12.2726;4.2209,.4868,12.2212;4.049,.08,13.0993;2.3094,10.2332,11.3771;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01287259</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00034619</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">0.00011664</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">0.00034619</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011664</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03340806</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">0.01302927</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="3.131197"
                                 y3="2.009608"
                                 z3="11.833909"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.680583"
                                 y3="5.253936"
                                 z3="11.424237"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.302741"
                                 y3="8.37253"
                                 z3="12.690188"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.890077"
                                 y3="4.991828"
                                 z3="9.725129"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.245909"
                                 y3="5.597409"
                                 z3="12.081409"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.614232"
                                 y3="1.933296"
                                 z3="12.664634"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.807502"
                                 y3="1.947088"
                                 z3="10.132215"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.510934"
                                 y3="6.746813"
                                 z3="11.668791"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.649629"
                                 y3="8.584226"
                                 z3="13.75982"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.876976"
                                 y3="8.230362"
                                 z3="13.662651"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.210909"
                                 y3="9.937532"
                                 z3="11.601709"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.9961"
                                 y3="3.679989"
                                 z3="12.270111"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.220951"
                                 y3="0.500064"
                                 z3="12.248062"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.03701"
                                 y3="0.102742"
                                 z3="13.128063"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.29475"
                                 y3="10.231262"
                                 z3="11.40012"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1312,2.0096,11.8339;4.6806,5.2539,11.4242;3.3027,8.3725,12.6902;4.8901,4.9918,9.7251;6.2459,5.5974,12.0814;1.6142,1.9333,12.6646;2.8075,1.9471,10.1322;3.5109,6.7468,11.6688;4.6496,8.5842,13.7598;1.877,8.2304,13.6627;3.2109,9.9375,11.6017;3.9961,3.68,12.2701;4.221,.5001,12.2481;4.037,.1027,13.1281;2.2948,10.2313,11.4001;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01287837</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162951</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">0.00042584</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">0.00162951</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042584</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01648465</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">0.00631658</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="3.130341"
                                 y3="2.014863"
                                 z3="11.834012"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.689796"
                                 y3="5.253074"
                                 z3="11.421695"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.303507"
                                 y3="8.369156"
                                 z3="12.68946"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.897137"
                                 y3="4.987508"
                                 z3="9.722801"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.256068"
                                 y3="5.59582"
                                 z3="12.077228"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.611733"
                                 y3="1.947085"
                                 z3="12.662347"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.808097"
                                 y3="1.951348"
                                 z3="10.132076"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.521398"
                                 y3="6.747605"
                                 z3="11.662559"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.650324"
                                 y3="8.587713"
                                 z3="13.757653"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.88002"
                                 y3="8.213877"
                                 z3="13.663356"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.199026"
                                 y3="9.937358"
                                 z3="11.606637"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.004043"
                                 y3="3.681137"
                                 z3="12.269898"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.212415"
                                 y3="0.501022"
                                 z3="12.252283"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.025243"
                                 y3="0.107067"
                                 z3="13.13311"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.280348"
                                 y3="10.224051"
                                 z3="11.405934"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1303,2.0149,11.834;4.6898,5.2531,11.4217;3.3035,8.3692,12.6895;4.8971,4.9875,9.7228;6.2561,5.5958,12.0772;1.6117,1.9471,12.6623;2.8081,1.9513,10.1321;3.5214,6.7476,11.6626;4.6503,8.5877,13.7577;1.88,8.2139,13.6634;3.199,9.9374,11.6066;4.004,3.6811,12.2699;4.2124,.501,12.2523;4.0252,.1071,13.1331;2.2803,10.2241,11.4059;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01285505</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180726</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">0.00047804</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">0.00180726</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00047804</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03910960</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">0.01786581</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="3.12954"
                                 y3="2.027894"
                                 z3="11.840183"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.715896"
                                 y3="5.255224"
                                 z3="11.424848"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.30174"
                                 y3="8.368294"
                                 z3="12.689414"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.923945"
                                 y3="4.987497"
                                 z3="9.725966"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.282134"
                                 y3="5.593974"
                                 z3="12.083335"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.628412"
                                 y3="1.973022"
                                 z3="12.700462"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.768988"
                                 y3="1.976855"
                                 z3="10.145893"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.550403"
                                 y3="6.753234"
                                 z3="11.6577"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.637876"
                                 y3="8.601018"
                                 z3="13.767607"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.873336"
                                 y3="8.183199"
                                 z3="13.649623"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.177922"
                                 y3="9.934797"
                                 z3="11.606384"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.026754"
                                 y3="3.683892"
                                 z3="12.270644"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.188965"
                                 y3="0.489092"
                                 z3="12.2301"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.00718"
                                 y3="0.090729"
                                 z3="13.11016"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.256407"
                                 y3="10.199965"
                                 z3="11.38873"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1295,2.0279,11.8402;4.7159,5.2552,11.4248;3.3017,8.3683,12.6894;4.9239,4.9875,9.726;6.2821,5.594,12.0833;1.6284,1.973,12.7005;2.769,1.9769,10.1459;3.5504,6.7532,11.6577;4.6379,8.601,13.7676;1.8733,8.1832,13.6496;3.1779,9.9348,11.6064;4.0268,3.6839,12.2706;4.189,.4891,12.2301;4.0072,.0907,13.1102;2.2564,10.2,11.3887;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01281268</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00122687</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">0.00035809</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">0.00122687</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035809</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05518732</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">0.02071323</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="3.128784"
                                 y3="2.012635"
                                 z3="11.828126"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.692713"
                                 y3="5.254465"
                                 z3="11.418391"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.309098"
                                 y3="8.374948"
                                 z3="12.691809"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.904581"
                                 y3="4.990627"
                                 z3="9.719738"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.259082"
                                 y3="5.588093"
                                 z3="12.078071"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.603582"
                                 y3="1.953297"
                                 z3="12.645275"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.822552"
                                 y3="1.934573"
                                 z3="10.124117"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.53506"
                                 y3="6.758326"
                                 z3="11.658223"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.663302"
                                 y3="8.603286"
                                 z3="13.748432"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.897357"
                                 y3="8.200897"
                                 z3="13.678833"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.179588"
                                 y3="9.944152"
                                 z3="11.613337"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.005464"
                                 y3="3.678996"
                                 z3="12.259892"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.203977"
                                 y3="0.499016"
                                 z3="12.266901"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.00792"
                                 y3="0.111046"
                                 z3="13.148711"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.256438"
                                 y3="10.214328"
                                 z3="11.411194"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1288,2.0126,11.8281;4.6927,5.2545,11.4184;3.3091,8.3749,12.6918;4.9046,4.9906,9.7197;6.2591,5.5881,12.0781;1.6036,1.9533,12.6453;2.8226,1.9346,10.1241;3.5351,6.7583,11.6582;4.6633,8.6033,13.7484;1.8974,8.2009,13.6788;3.1796,9.9442,11.6133;4.0055,3.679,12.2599;4.204,.499,12.2669;4.0079,.111,13.1487;2.2564,10.2143,11.4112;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01304582</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209714</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">0.00045426</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">0.00209714</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045426</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03630708</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">0.01541243</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="3.130911"
                                 y3="2.011483"
                                 z3="11.835602"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.68939"
                                 y3="5.255962"
                                 z3="11.425648"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.302948"
                                 y3="8.376708"
                                 z3="12.69164"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.901889"
                                 y3="4.99586"
                                 z3="9.726422"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.254508"
                                 y3="5.593715"
                                 z3="12.086293"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.622168"
                                 y3="1.939331"
                                 z3="12.681582"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.790451"
                                 y3="1.950687"
                                 z3="10.137363"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.52515"
                                 y3="6.753696"
                                 z3="11.668338"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.645025"
                                 y3="8.59514"
                                 z3="13.765963"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.875621"
                                 y3="8.22154"
                                 z3="13.65906"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.202064"
                                 y3="9.939762"
                                 z3="11.601351"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.00296"
                                 y3="3.679922"
                                 z3="12.266364"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.212099"
                                 y3="0.491829"
                                 z3="12.238649"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.029789"
                                 y3="0.09162"
                                 z3="13.117744"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.284523"
                                 y3="10.221429"
                                 z3="11.389029"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1309,2.0115,11.8356;4.6894,5.256,11.4256;3.3029,8.3767,12.6916;4.9019,4.9959,9.7264;6.2545,5.5937,12.0863;1.6222,1.9393,12.6816;2.7905,1.9507,10.1374;3.5252,6.7537,11.6683;4.645,8.5951,13.766;1.8756,8.2215,13.6591;3.2021,9.9398,11.6014;4.003,3.6799,12.2664;4.2121,.4918,12.2386;4.0298,.0916,13.1177;2.2845,10.2214,11.389;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01294318</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054376</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">0.00014228</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">0.00054376</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014228</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03319006</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">0.01569106</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="3.126315"
                                 y3="2.018092"
                                 z3="11.830511"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.698662"
                                 y3="5.253519"
                                 z3="11.418293"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.309296"
                                 y3="8.37064"
                                 z3="12.689867"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.912291"
                                 y3="4.987166"
                                 z3="9.720251"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.264179"
                                 y3="5.587104"
                                 z3="12.080303"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.602772"
                                 y3="1.958063"
                                 z3="12.650433"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.815716"
                                 y3="1.944259"
                                 z3="10.126965"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.539193"
                                 y3="6.755742"
                                 z3="11.65511"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.662515"
                                 y3="8.601874"
                                 z3="13.747142"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.896938"
                                 y3="8.192124"
                                 z3="13.67553"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.175336"
                                 y3="9.94071"
                                 z3="11.613124"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.004833"
                                 y3="3.682967"
                                 z3="12.26281"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.202111"
                                 y3="0.503155"
                                 z3="12.263156"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.008007"
                                 y3="0.113746"
                                 z3="13.14469"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.251333"
                                 y3="10.209525"
                                 z3="11.412865"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1263,2.0181,11.8305;4.6987,5.2535,11.4183;3.3093,8.3706,12.6899;4.9123,4.9872,9.7203;6.2642,5.5871,12.0803;1.6028,1.9581,12.6504;2.8157,1.9443,10.127;3.5392,6.7557,11.6551;4.6625,8.6019,13.7471;1.8969,8.1921,13.6755;3.1753,9.9407,11.6131;4.0048,3.683,12.2628;4.2021,.5032,12.2632;4.008,.1137,13.1447;2.2513,10.2095,11.4129;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01296843</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00171868</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">0.00043957</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">0.00171868</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00043957</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03567628</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">0.01362456</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="3.120593"
                                 y3="2.027734"
                                 z3="11.828681"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.714706"
                                 y3="5.251897"
                                 z3="11.414421"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.314868"
                                 y3="8.366028"
                                 z3="12.687814"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.931768"
                                 y3="4.97963"
                                 z3="9.717743"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.2797"
                                 y3="5.578996"
                                 z3="12.081278"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.591163"
                                 y3="1.978423"
                                 z3="12.638175"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.82112"
                                 y3="1.947783"
                                 z3="10.123422"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.560557"
                                 y3="6.759186"
                                 z3="11.643576"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.673854"
                                 y3="8.614356"
                                 z3="13.733378"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.914286"
                                 y3="8.159776"
                                 z3="13.684919"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.1459"
                                 y3="9.939671"
                                 z3="11.621171"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.009541"
                                 y3="3.687503"
                                 z3="12.260483"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.188375"
                                 y3="0.510685"
                                 z3="12.273672"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.987411"
                                 y3="0.126698"
                                 z3="13.156135"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.215656"
                                 y3="10.19032"
                                 z3="11.42618"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1206,2.0277,11.8287;4.7147,5.2519,11.4144;3.3149,8.366,12.6878;4.9318,4.9796,9.7177;6.2797,5.579,12.0813;1.5912,1.9784,12.6382;2.8211,1.9478,10.1234;3.5606,6.7592,11.6436;4.6739,8.6144,13.7334;1.9143,8.1598,13.6849;3.1459,9.9397,11.6212;4.0095,3.6875,12.2605;4.1884,.5107,12.2737;3.9874,.1267,13.1561;2.2157,10.1903,11.4262;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01295250</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212601</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">0.00056600</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">0.00212601</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056600</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03449007</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">0.01646344</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="3.112573"
                                 y3="2.043442"
                                 z3="11.835406"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.740214"
                                 y3="5.251488"
                                 z3="11.417448"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.317987"
                                 y3="8.362855"
                                 z3="12.687217"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.960312"
                                 y3="4.974163"
                                 z3="9.721932"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.304897"
                                 y3="5.566972"
                                 z3="12.091213"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.594986"
                                 y3="1.994858"
                                 z3="12.666677"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.78663"
                                 y3="1.97674"
                                 z3="10.134569"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.59063"
                                 y3="6.762027"
                                 z3="11.641149"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.66848"
                                 y3="8.63215"
                                 z3="13.738394"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.915732"
                                 y3="8.130023"
                                 z3="13.67579"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.121876"
                                 y3="9.931285"
                                 z3="11.617662"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.01317"
                                 y3="3.697614"
                                 z3="12.263638"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.175117"
                                 y3="0.514561"
                                 z3="12.253819"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.979154"
                                 y3="0.121164"
                                 z3="13.133103"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.18774"
                                 y3="10.159343"
                                 z3="11.413033"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1126,2.0434,11.8354;4.7402,5.2515,11.4174;3.318,8.3629,12.6872;4.9603,4.9742,9.7219;6.3049,5.567,12.0912;1.595,1.9949,12.6667;2.7866,1.9767,10.1346;3.5906,6.762,11.6411;4.6685,8.6321,13.7384;1.9157,8.13,13.6758;3.1219,9.9313,11.6177;4.0132,3.6976,12.2636;4.1751,.5146,12.2538;3.9792,.1212,13.1331;2.1877,10.1593,11.413;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01285408</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116739</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">0.00042915</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">0.00116739</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00042915</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03878218</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">0.01510166</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="3.120017"
                                 y3="2.032068"
                                 z3="11.838341"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.724208"
                                 y3="5.254313"
                                 z3="11.42014"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.310882"
                                 y3="8.369284"
                                 z3="12.689981"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.940753"
                                 y3="4.984021"
                                 z3="9.723007"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.289852"
                                 y3="5.5756"
                                 z3="12.088339"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.61119"
                                 y3="1.974673"
                                 z3="12.685059"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.777257"
                                 y3="1.970946"
                                 z3="10.140623"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.570618"
                                 y3="6.760994"
                                 z3="11.652588"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.652798"
                                 y3="8.619556"
                                 z3="13.757215"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.894102"
                                 y3="8.162923"
                                 z3="13.663307"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.153878"
                                 y3="9.935081"
                                 z3="11.610289"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.010954"
                                 y3="3.692023"
                                 z3="12.263727"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.187541"
                                 y3="0.50257"
                                 z3="12.241831"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.998926"
                                 y3="0.102849"
                                 z3="13.119795"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.226522"
                                 y3="10.181785"
                                 z3="11.396806"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.12,2.0321,11.8383;4.7242,5.2543,11.4201;3.3109,8.3693,12.69;4.9408,4.984,9.723;6.2899,5.5756,12.0883;1.6112,1.9747,12.6851;2.7773,1.9709,10.1406;3.5706,6.761,11.6526;4.6528,8.6196,13.7572;1.8941,8.1629,13.6633;3.1539,9.9351,11.6103;4.011,3.692,12.2637;4.1875,.5026,12.2418;3.9989,.1028,13.1198;2.2265,10.1818,11.3968;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01290719</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068343</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">0.00020794</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">0.00068343</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020794</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02535598</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">0.00992153</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="3.123881"
                                 y3="2.022704"
                                 z3="11.837859"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.709825"
                                 y3="5.255277"
                                 z3="11.422511"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.307413"
                                 y3="8.373634"
                                 z3="12.690493"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.926954"
                                 y3="4.990605"
                                 z3="9.72455"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.274747"
                                 y3="5.581588"
                                 z3="12.089659"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.617267"
                                 y3="1.957655"
                                 z3="12.68804"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.777862"
                                 y3="1.961278"
                                 z3="10.14075"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.553021"
                                 y3="6.759243"
                                 z3="11.659187"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.648442"
                                 y3="8.610071"
                                 z3="13.762219"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.885398"
                                 y3="8.188279"
                                 z3="13.660443"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.174669"
                                 y3="9.938226"
                                 z3="11.6058"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.005744"
                                 y3="3.687235"
                                 z3="12.263376"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.198372"
                                 y3="0.497354"
                                 z3="12.238199"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.014425"
                                 y3="0.09601"
                                 z3="13.116405"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.251478"
                                 y3="10.199527"
                                 z3="11.391559"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1239,2.0227,11.8379;4.7098,5.2553,11.4225;3.3074,8.3736,12.6905;4.927,4.9906,9.7246;6.2747,5.5816,12.0897;1.6173,1.9577,12.688;2.7779,1.9613,10.1408;3.553,6.7592,11.6592;4.6484,8.6101,13.7622;1.8854,8.1883,13.6604;3.1747,9.9382,11.6058;4.0057,3.6872,12.2634;4.1984,.4974,12.2382;4.0144,.096,13.1164;2.2515,10.1995,11.3916;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01294684</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028378</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">0.00010004</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">0.00028378</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00010004</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01184169</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">0.00597541</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="3.124393"
                                 y3="2.01713"
                                 z3="11.835401"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.700576"
                                 y3="5.255404"
                                 z3="11.421685"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.307751"
                                 y3="8.376083"
                                 z3="12.691172"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.918235"
                                 y3="4.991878"
                                 z3="9.723694"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.265645"
                                 y3="5.580146"
                                 z3="12.089033"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.614144"
                                 y3="1.945813"
                                 z3="12.678698"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.787371"
                                 y3="1.949753"
                                 z3="10.136694"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.54506"
                                 y3="6.760162"
                                 z3="11.66058"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.651233"
                                 y3="8.606228"
                                 z3="13.761207"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.886289"
                                 y3="8.199884"
                                 z3="13.663817"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.182899"
                                 y3="9.941125"
                                 z3="11.606218"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="3.995715"
                                 y3="3.686902"
                                 z3="12.261222"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.206711"
                                 y3="0.499758"
                                 z3="12.244152"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.022493"
                                 y3="0.099457"
                                 z3="13.122787"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.260983"
                                 y3="10.208963"
                                 z3="11.394689"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.1244,2.0171,11.8354;4.7006,5.2554,11.4217;3.3078,8.3761,12.6912;4.9182,4.9919,9.7237;6.2656,5.5801,12.089;1.6141,1.9458,12.6787;2.7874,1.9498,10.1367;3.5451,6.7602,11.6606;4.6512,8.6062,13.7612;1.8863,8.1999,13.6638;3.1829,9.9411,11.6062;3.9957,3.6869,12.2612;4.2067,.4998,12.2442;4.0225,.0995,13.1228;2.261,10.209,11.3947;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">-4.01299427</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048529</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">0.00011781</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">0.00048529</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00011781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01499094</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">0.00601316</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="3.121984"
                                 y3="2.023159"
                                 z3="11.837508"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="4.710881"
                                 y3="5.254985"
                                 z3="11.420504"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="3.308248"
                                 y3="8.373222"
                                 z3="12.689981"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.929963"
                                 y3="4.989383"
                                 z3="9.722996"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.275589"
                                 y3="5.577691"
                                 z3="12.089859"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.61408"
                                 y3="1.956736"
                                 z3="12.685281"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.779046"
                                 y3="1.958016"
                                 z3="10.139874"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.556233"
                                 y3="6.760657"
                                 z3="11.656573"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.649694"
                                 y3="8.610139"
                                 z3="13.761073"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.887416"
                                 y3="8.184893"
                                 z3="13.661237"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.172241"
                                 y3="9.93929"
                                 z3="11.607808"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.000947"
                                 y3="3.689497"
                                 z3="12.26114"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.19937"
                                 y3="0.500944"
                                 z3="12.241552"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.015371"
                                 y3="0.099907"
                                 z3="13.119864"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.248434"
                                 y3="10.200166"
                                 z3="11.395797"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="H2Mo3O10"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">447.8139999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.122,2.0232,11.8375;4.7109,5.255,11.4205;3.3082,8.3732,12.69;4.93,4.9894,9.723;6.2756,5.5777,12.0899;1.6141,1.9567,12.6853;2.779,1.958,10.1399;3.5562,6.7607,11.6566;4.6497,8.6101,13.7611;1.8874,8.1849,13.6612;3.1722,9.9393,11.6078;4.0009,3.6895,12.2611;4.1994,.5009,12.2416;4.0154,.0999,13.1199;2.2484,10.2002,11.3958;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-4.01295755</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00031672</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">0.00009144</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">0.00031672</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00009144</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00441948</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">0.00232469</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">0</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo Mo Mo O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="15">97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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">2532.7186 13345.2512 14487.0431</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">44.239</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.548</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">42.819</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">121.606</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">37.406</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">39.184</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">41.507</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">47.468</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">1.318958</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="39">-122.064 -90.167 -82.884 -64.416 -23.256 -6.608 78.153 91.571 115.541 135.073 156.384 162.186 181.796 191.887 198.876 218.862 229.294 237.168 245.401 255.079 311.262 322.616 329.193 402.001 425.735 644.302 650.444 707.715 762.096 765.563 774.228 898.738 907.902 911.243 913.351 919.306 927.936 3601.892 3603.430</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="15">Mo Mo Mo O O O O O O O O O O H H</array>
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                                   units="nonsi2:cal.mol-1.K-1">34.548</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">71.356</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">150.143</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">40.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">42.763</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">53.349</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">59.311</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="3.121984"
                        y3="2.023159"
                        z3="11.837508"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="4.710881"
                        y3="5.254985"
                        z3="11.420504"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="3.308248"
                        y3="8.373222"
                        z3="12.689981"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.929963"
                        y3="4.989383"
                        z3="9.722996"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.275589"
                        y3="5.577691"
                        z3="12.089859"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.61408"
                        y3="1.956736"
                        z3="12.685281"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.779046"
                        y3="1.958016"
                        z3="10.139874"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.556233"
                        y3="6.760657"
                        z3="11.656573"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.649694"
                        y3="8.610139"
                        z3="13.761073"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.887416"
                        y3="8.184893"
                        z3="13.661237"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.172241"
                        y3="9.93929"
                        z3="11.607808"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.000947"
                        y3="3.689497"
                        z3="12.26114"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.19937"
                        y3="0.500944"
                        z3="12.241552"/>
                  <atom elementType="H"
                        id="a14"
                        x3="4.015371"
                        y3="0.099907"
                        z3="13.119864"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.248434"
                        y3="10.200166"
                        z3="11.395797"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="H2Mo3O10"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">447.8139999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.2H2O.8O/h;;;2*1H2;;;;;;;;/q;2*+1;;;;;;;;;;/p-2/rH2Mo3O10/c4-1(5,6)12-3(10,11)13-2(7,8)9/h4,7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;1;3;11;13;4;5;6;7;8;9;10;12/rA:15nMoMoMoO1O1O1O1OO1O1OOOHH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;s11;/rC:3.122,2.0232,11.8375;4.7109,5.255,11.4205;3.3082,8.3732,12.69;4.93,4.9894,9.723;6.2756,5.5777,12.0899;1.6141,1.9567,12.6853;2.779,1.958,10.1399;3.5562,6.7607,11.6566;4.6497,8.6101,13.7611;1.8874,8.1849,13.6612;3.1722,9.9393,11.6078;4.0009,3.6895,12.2611;4.1994,.5009,12.2416;4.0154,.0999,13.1199;2.2484,10.2002,11.3958;/R:/0/N:1,3,2,13,6,7,11,9,10,4,5,12,8/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1</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">31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</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">-8.711 -8.541 -8.506 -8.438 -8.341 -8.180 -8.139 -7.814 -7.795 -7.783 -4.402 -4.170 -3.937 -3.740 -3.603 -3.382 -3.211 -2.681 -1.902 -1.837</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">0.00000000010852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00004786382529</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00003113156234</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 Mo Mo O O O O O O O O O O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">2.3017 2.3218 2.3055 -0.6687 -0.6689 -0.6715 -0.6652 -1.0201 -0.6659 -0.6703 -0.7753 -1.0184 -0.7741 0.3346 0.3347</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="15">0.0397 0.0295 0.0389 1.9938 1.9940 1.9929 1.9916 1.9552 1.9916 1.9927 1.8874 1.9560 1.8875 0.5697 0.5695</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="15">-0.0421 -0.0413 -0.0429 4.6505 4.6506 4.6541 4.6494 5.0506 4.6502 4.6531 4.8615 5.0476 4.8603 0.0957 0.0958</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="15">3.7007 3.6899 3.6984 0.0244 0.0243 0.0244 0.0242 0.0143 0.0241 0.0245 0.0264 0.0148 0.0264 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 Mo Mo O O O O O O O O O O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="15">2.567816 2.565400 2.569627 -0.785654 -0.785228 -0.786027 -0.791586 -1.043421 -0.791426 -0.785259 -0.578606 -1.042493 -0.578437 0.132724 0.132570</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="15">1.981611 2.007434 1.983625 -0.627870 -0.627352 -0.630192 -0.626529 -0.793377 -0.625678 -0.631475 -0.732204 -0.795142 -0.732145 0.424619 0.424673</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="15">-4.213032 1.746116 -1.958460 -0.532942 -0.546074 0.970121 0.948477 0.226228 0.357680 0.396993 0.170769 0.855241 0.584513 0.544382 0.449984</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.04768689 -0.22818018 1.12135272</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">2.34574502</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.43035662 -32.13900152 -17.98119426 17.24137562 -23.93538379 15.18898100</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-75.9699</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-28.6508</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">67.3256</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-70.5684</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-1.3346</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-109.1981</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
