<?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 10:25:01</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="0.8332"
                        y3="5.1329"
                        z3="3.0845"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-0.8206"
                        y3="2.3919"
                        z3="7.5604"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-1.0423"
                        y3="2.5899"
                        z3="3.9336"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="0.9840"
                        y3="5.3101"
                        z3="6.3482"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4588"
                        y3="1.0069"
                        z3="3.5040"/>
                  <atom elementType="O" id="a6" x3="0.3722" y3="6.7837" z3="7.0548"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.2370"
                        y3="3.6099"
                        z3="2.4837"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.0684"
                        y3="4.0945"
                        z3="7.5579"/>
                  <atom elementType="O" id="a9" x3="0.1818" y3="4.0503" z3="4.8508"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.2865"
                        y3="4.8824"
                        z3="2.1470"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.1036"
                        y3="2.2982"
                        z3="8.7428"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.0340"
                        y3="6.4495"
                        z3="2.3291"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.3740"
                        y3="1.1692"
                        z3="7.9354"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.5060"
                        y3="2.1646"
                        z3="5.8449"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.5778"
                        y3="6.0458"
                        z3="4.6460"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.7003"
                        y3="2.6587"
                        z3="3.3936"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.5403"
                        y3="5.0336"
                        z3="7.0780"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9523"
                        y3="0.6481"
                        z3="7.3737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="HMo4O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">591.7522</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8332,5.1329,3.0845;-.8206,2.3919,7.5604;-1.0423,2.5899,3.9336;.984,5.3101,6.3482;-.4588,1.0069,3.504;.3722,6.7837,7.0548;-.237,3.6099,2.4837;-.0684,4.0945,7.5579;.1818,4.0503,4.8508;2.2865,4.8824,2.147;-2.1036,2.2982,8.7428;-.034,6.4495,2.3291;.374,1.1692,7.9354;-1.506,2.1646,5.8449;1.5778,6.0458,4.646;-2.7003,2.6587,3.3936;2.5403,5.0336,7.078;.9523,.6481,7.3737;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="151" startLine="149">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="155" startLine="153">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="164" startLine="157">
                     <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 10:24:56</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 10:24:59</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">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 10:24:54</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">-5.19514296</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14013242</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">0.03845542</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">0.14013242</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03845542</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07782844</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">0.02304313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.833466"
                                 y3="5.142519"
                                 z3="3.074764"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.84145"
                                 y3="2.406341"
                                 z3="7.541346"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.044549"
                                 y3="2.600486"
                                 z3="3.915651"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.984384"
                                 y3="5.312955"
                                 z3="6.336918"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.459748"
                                 y3="1.007461"
                                 z3="3.513945"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.352666"
                                 y3="6.775193"
                                 z3="7.053437"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.244214"
                                 y3="3.620725"
                                 z3="2.465345"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.088745"
                                 y3="4.082645"
                                 z3="7.549263"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.175505"
                                 y3="4.058121"
                                 z3="4.839935"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.293113"
                                 y3="4.882387"
                                 z3="2.142583"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.111243"
                                 y3="2.344709"
                                 z3="8.712573"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.039546"
                                 y3="6.465189"
                                 z3="2.328173"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.401897"
                                 y3="1.111793"
                                 z3="7.988971"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.512275"
                                 y3="2.173438"
                                 z3="5.851513"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.581035"
                                 y3="6.056514"
                                 z3="4.640577"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.711571"
                                 y3="2.682852"
                                 z3="3.40187"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.532147"
                                 y3="5.005347"
                                 z3="7.079815"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.030128"
                                 y3="0.591486"
                                 z3="7.431596"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8335,5.1425,3.0748;-.8415,2.4063,7.5413;-1.0445,2.6005,3.9157;.9844,5.313,6.3369;-.4597,1.0075,3.5139;.3527,6.7752,7.0534;-.2442,3.6207,2.4653;-.0887,4.0826,7.5493;.1755,4.0581,4.8399;2.2931,4.8824,2.1426;-2.1112,2.3447,8.7126;-.0395,6.4652,2.3282;.4019,1.1118,7.989;-1.5123,2.1734,5.8515;1.581,6.0565,4.6406;-2.7116,2.6829,3.4019;2.5321,5.0053,7.0798;1.0301,.5915,7.4316;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.20893587</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04569477</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">0.01503303</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">0.04569477</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01503303</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05149045</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">0.01556612</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.831629"
                                 y3="5.153474"
                                 z3="3.064684"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.839882"
                                 y3="2.399955"
                                 z3="7.530648"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.038228"
                                 y3="2.608116"
                                 z3="3.897486"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="0.992831"
                                 y3="5.312714"
                                 z3="6.322494"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.458514"
                                 y3="1.009293"
                                 z3="3.518135"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.342918"
                                 y3="6.754214"
                                 z3="7.059716"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.251842"
                                 y3="3.630183"
                                 z3="2.447852"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.090991"
                                 y3="4.057495"
                                 z3="7.543379"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.173129"
                                 y3="4.063897"
                                 z3="4.829397"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.290576"
                                 y3="4.891656"
                                 z3="2.134602"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.119979"
                                 y3="2.377147"
                                 z3="8.682994"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.046811"
                                 y3="6.477176"
                                 z3="2.330119"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.400162"
                                 y3="1.073726"
                                 z3="8.040462"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.50323"
                                 y3="2.167913"
                                 z3="5.861106"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.583777"
                                 y3="6.06851"
                                 z3="4.634979"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.713203"
                                 y3="2.691924"
                                 z3="3.418076"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.528897"
                                 y3="4.982476"
                                 z3="7.076761"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.049762"
                                 y3="0.600294"
                                 z3="7.475383"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8316,5.1535,3.0647;-.8399,2.4,7.5306;-1.0382,2.6081,3.8975;.9928,5.3127,6.3225;-.4585,1.0093,3.5181;.3429,6.7542,7.0597;-.2518,3.6302,2.4479;-.091,4.0575,7.5434;.1731,4.0639,4.8294;2.2906,4.8917,2.1346;-2.12,2.3771,8.683;-.0468,6.4772,2.3301;.4002,1.0737,8.0405;-1.5032,2.1679,5.8611;1.5838,6.0685,4.635;-2.7132,2.6919,3.4181;2.5289,4.9825,7.0768;1.0498,.6003,7.4754;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21242353</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02686288</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">0.00825130</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">0.02686288</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00825130</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07308767</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">0.02042036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.828686"
                                 y3="5.168802"
                                 z3="3.050288"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.836307"
                                 y3="2.382162"
                                 z3="7.534715"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.025146"
                                 y3="2.620055"
                                 z3="3.872861"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.008826"
                                 y3="5.315108"
                                 z3="6.298788"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.455917"
                                 y3="1.014122"
                                 z3="3.516054"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.338016"
                                 y3="6.726502"
                                 z3="7.069762"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.260929"
                                 y3="3.64168"
                                 z3="2.424291"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.080433"
                                 y3="4.024227"
                                 z3="7.540434"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.170011"
                                 y3="4.073573"
                                 z3="4.81628"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.284228"
                                 y3="4.908746"
                                 z3="2.119931"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.146111"
                                 y3="2.401754"
                                 z3="8.659476"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.053409"
                                 y3="6.491613"
                                 z3="2.326256"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.379174"
                                 y3="1.018243"
                                 z3="8.113549"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.48651"
                                 y3="2.153129"
                                 z3="5.872819"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.587556"
                                 y3="6.087434"
                                 z3="4.625284"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.710962"
                                 y3="2.695368"
                                 z3="3.439871"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.531342"
                                 y3="4.964426"
                                 z3="7.066753"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.058886"
                                 y3="0.633215"
                                 z3="7.520863"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8287,5.1688,3.0503;-.8363,2.3822,7.5347;-1.0251,2.6201,3.8729;1.0088,5.3151,6.2988;-.4559,1.0141,3.5161;.338,6.7265,7.0698;-.2609,3.6417,2.4243;-.0804,4.0242,7.5404;.17,4.0736,4.8163;2.2842,4.9087,2.1199;-2.1461,2.4018,8.6595;-.0534,6.4916,2.3263;.3792,1.0182,8.1135;-1.4865,2.1531,5.8728;1.5876,6.0874,4.6253;-2.711,2.6954,3.4399;2.5313,4.9644,7.0668;1.0589,.6332,7.5209;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21472370</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01855603</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">0.00559105</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">0.01855603</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00559105</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06465868</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">0.01651685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.82596"
                                 y3="5.177703"
                                 z3="3.042138"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.844183"
                                 y3="2.367666"
                                 z3="7.554142"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.011133"
                                 y3="2.628571"
                                 z3="3.856384"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.022815"
                                 y3="5.313172"
                                 z3="6.279994"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.449049"
                                 y3="1.018943"
                                 z3="3.505641"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.343172"
                                 y3="6.703743"
                                 z3="7.079231"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.265776"
                                 y3="3.647579"
                                 z3="2.407708"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.065066"
                                 y3="3.999834"
                                 z3="7.545423"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.166093"
                                 y3="4.079365"
                                 z3="4.809753"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.277453"
                                 y3="4.922632"
                                 z3="2.107838"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.170256"
                                 y3="2.399154"
                                 z3="8.663188"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.05406"
                                 y3="6.499595"
                                 z3="2.319156"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.348851"
                                 y3="0.984831"
                                 z3="8.155469"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.472026"
                                 y3="2.133829"
                                 z3="5.880089"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.591372"
                                 y3="6.098986"
                                 z3="4.619252"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.705298"
                                 y3="2.69051"
                                 z3="3.456061"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.540503"
                                 y3="4.956172"
                                 z3="7.053646"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.05163"
                                 y3="0.697874"
                                 z3="7.53316"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.826,5.1777,3.0421;-.8442,2.3677,7.5541;-1.0111,2.6286,3.8564;1.0228,5.3132,6.28;-.449,1.0189,3.5056;.3432,6.7037,7.0792;-.2658,3.6476,2.4077;-.0651,3.9998,7.5454;.1661,4.0794,4.8098;2.2775,4.9226,2.1078;-2.1703,2.3992,8.6632;-.0541,6.4996,2.3192;.3489,.9848,8.1555;-1.472,2.1338,5.8801;1.5914,6.099,4.6193;-2.7053,2.6905,3.4561;2.5405,4.9562,7.0536;1.0516,.6979,7.5332;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21572166</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00879665</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">0.00323733</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">0.00879665</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323733</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06541970</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">0.01258048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.822389"
                                 y3="5.179206"
                                 z3="3.042607"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.857364"
                                 y3="2.363649"
                                 z3="7.568299"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-1.000691"
                                 y3="2.631346"
                                 z3="3.852709"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.030355"
                                 y3="5.306024"
                                 z3="6.271754"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.437792"
                                 y3="1.022848"
                                 z3="3.496629"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.351477"
                                 y3="6.688611"
                                 z3="7.085574"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.267418"
                                 y3="3.648458"
                                 z3="2.401812"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.050901"
                                 y3="3.98455"
                                 z3="7.553379"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.161104"
                                 y3="4.080317"
                                 z3="4.811294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.270723"
                                 y3="4.928479"
                                 z3="2.104061"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.18955"
                                 y3="2.395919"
                                 z3="8.673076"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.054073"
                                 y3="6.500398"
                                 z3="2.316443"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.322383"
                                 y3="0.976171"
                                 z3="8.1559"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.46118"
                                 y3="2.115578"
                                 z3="5.883438"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.592955"
                                 y3="6.101752"
                                 z3="4.618484"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.69881"
                                 y3="2.683926"
                                 z3="3.466805"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.550694"
                                 y3="4.949634"
                                 z3="7.040891"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.0467"
                                 y3="0.763293"
                                 z3="7.525118"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8224,5.1792,3.0426;-.8574,2.3636,7.5683;-1.0007,2.6313,3.8527;1.0304,5.306,6.2718;-.4378,1.0228,3.4966;.3515,6.6886,7.0856;-.2674,3.6485,2.4018;-.0509,3.9846,7.5534;.1611,4.0803,4.8113;2.2707,4.9285,2.1041;-2.1896,2.3959,8.6731;-.0541,6.5004,2.3164;.3224,.9762,8.1559;-1.4612,2.1156,5.8834;1.593,6.1018,4.6185;-2.6988,2.6839,3.4668;2.5507,4.9496,7.0409;1.0467,.7633,7.5251;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21602548</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00396068</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">0.00142346</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">0.00396068</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00142346</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01614296</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">0.00570824</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.818107"
                                 y3="5.181033"
                                 z3="3.043469"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.86177"
                                 y3="2.363875"
                                 z3="7.571332"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.995902"
                                 y3="2.632332"
                                 z3="3.853767"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.033347"
                                 y3="5.30172"
                                 z3="6.26883"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.428387"
                                 y3="1.026472"
                                 z3="3.492378"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.356129"
                                 y3="6.682508"
                                 z3="7.087225"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.268786"
                                 y3="3.650423"
                                 z3="2.400548"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.039674"
                                 y3="3.977291"
                                 z3="7.555834"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.157941"
                                 y3="4.081552"
                                 z3="4.812669"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.265276"
                                 y3="4.93254"
                                 z3="2.102626"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.200557"
                                 y3="2.40184"
                                 z3="8.669604"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.058834"
                                 y3="6.501816"
                                 z3="2.317296"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.30624"
                                 y3="0.971712"
                                 z3="8.15478"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.452249"
                                 y3="2.105606"
                                 z3="5.882888"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.591741"
                                 y3="6.103395"
                                 z3="4.617174"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.694896"
                                 y3="2.681322"
                                 z3="3.470839"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.557379"
                                 y3="4.945971"
                                 z3="7.031028"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.045896"
                                 y3="0.778753"
                                 z3="7.535988"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8181,5.181,3.0435;-.8618,2.3639,7.5713;-.9959,2.6323,3.8538;1.0333,5.3017,6.2688;-.4284,1.0265,3.4924;.3561,6.6825,7.0872;-.2688,3.6504,2.4005;-.0397,3.9773,7.5558;.1579,4.0816,4.8127;2.2653,4.9325,2.1026;-2.2006,2.4018,8.6696;-.0588,6.5018,2.3173;.3062,.9717,8.1548;-1.4522,2.1056,5.8829;1.5917,6.1034,4.6172;-2.6949,2.6813,3.4708;2.5574,4.946,7.031;1.0459,.7788,7.536;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21611065</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00353771</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">0.00117330</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">0.00353771</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117330</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04609621</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">0.01216620</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.808759"
                                 y3="5.187756"
                                 z3="3.042719"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.865127"
                                 y3="2.363387"
                                 z3="7.57135"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.988381"
                                 y3="2.634964"
                                 z3="3.854294"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.038692"
                                 y3="5.294972"
                                 z3="6.262873"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.411526"
                                 y3="1.034237"
                                 z3="3.484139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.363404"
                                 y3="6.671234"
                                 z3="7.090374"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.272681"
                                 y3="3.657203"
                                 z3="2.39721"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.01737"
                                 y3="3.962358"
                                 z3="7.555448"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.15232"
                                 y3="4.085945"
                                 z3="4.812362"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.254227"
                                 y3="4.94307"
                                 z3="2.098029"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.218357"
                                 y3="2.421593"
                                 z3="8.652247"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.07181"
                                 y3="6.50802"
                                 z3="2.319921"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.275306"
                                 y3="0.957237"
                                 z3="8.164167"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.433274"
                                 y3="2.089578"
                                 z3="5.87925"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.587944"
                                 y3="6.108278"
                                 z3="4.613028"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.688827"
                                 y3="2.677752"
                                 z3="3.477121"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.569369"
                                 y3="4.938933"
                                 z3="7.011656"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.048331"
                                 y3="0.783642"
                                 z3="7.582084"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8088,5.1878,3.0427;-.8651,2.3634,7.5713;-.9884,2.635,3.8543;1.0387,5.295,6.2629;-.4115,1.0342,3.4841;.3634,6.6712,7.0904;-.2727,3.6572,2.3972;-.0174,3.9624,7.5554;.1523,4.0859,4.8124;2.2542,4.9431,2.098;-2.2184,2.4216,8.6522;-.0718,6.508,2.3199;.2753,.9572,8.1642;-1.4333,2.0896,5.8792;1.5879,6.1083,4.613;-2.6888,2.6778,3.4771;2.5694,4.9389,7.0117;1.0483,.7836,7.5821;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21623040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382046</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">0.00114188</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">0.00382046</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114188</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06640195</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">0.01382134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.800479"
                                 y3="5.1970"
                                 z3="3.038921"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.862147"
                                 y3="2.360092"
                                 z3="7.565707"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.984546"
                                 y3="2.637564"
                                 z3="3.850876"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.043358"
                                 y3="5.29126"
                                 z3="6.257505"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.401163"
                                 y3="1.040631"
                                 z3="3.474093"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.369166"
                                 y3="6.662311"
                                 z3="7.094326"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.277514"
                                 y3="3.666308"
                                 z3="2.392594"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.001513"
                                 y3="3.948732"
                                 z3="7.549291"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.147529"
                                 y3="4.092046"
                                 z3="4.808122"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.244461"
                                 y3="4.956074"
                                 z3="2.090674"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.228132"
                                 y3="2.442179"
                                 z3="8.628557"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.08491"
                                 y3="6.51766"
                                 z3="2.322473"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.251023"
                                 y3="0.94146"
                                 z3="8.190364"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.41628"
                                 y3="2.078989"
                                 z3="5.871786"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.584121"
                                 y3="6.113453"
                                 z3="4.608309"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.686453"
                                 y3="2.675365"
                                 z3="3.479871"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.578631"
                                 y3="4.933507"
                                 z3="6.996317"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.051865"
                                 y3="0.765529"
                                 z3="7.648486"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.8005,5.197,3.0389;-.8621,2.3601,7.5657;-.9845,2.6376,3.8509;1.0434,5.2913,6.2575;-.4012,1.0406,3.4741;.3692,6.6623,7.0943;-.2775,3.6663,2.3926;.0015,3.9487,7.5493;.1475,4.092,4.8081;2.2445,4.9561,2.0907;-2.2281,2.4422,8.6286;-.0849,6.5177,2.3225;.251,.9415,8.1904;-1.4163,2.079,5.8718;1.5841,6.1135,4.6083;-2.6865,2.6754,3.4799;2.5786,4.9335,6.9963;1.0519,.7655,7.6485;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21639684</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00286446</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">0.00082553</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">0.00286446</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082553</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13527292</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">0.02816201</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.784032"
                                 y3="5.216282"
                                 z3="3.030757"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.854941"
                                 y3="2.350777"
                                 z3="7.556069"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.976108"
                                 y3="2.64075"
                                 z3="3.841536"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.054999"
                                 y3="5.283309"
                                 z3="6.246742"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.382475"
                                 y3="1.051528"
                                 z3="3.447471"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.383805"
                                 y3="6.641823"
                                 z3="7.105936"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.28853"
                                 y3="3.684512"
                                 z3="2.382827"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.039973"
                                 y3="3.919203"
                                 z3="7.535949"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.138669"
                                 y3="4.104603"
                                 z3="4.797878"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.22339"
                                 y3="4.985279"
                                 z3="2.072666"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.245887"
                                 y3="2.478773"
                                 z3="8.580964"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.110654"
                                 y3="6.538169"
                                 z3="2.328184"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.200233"
                                 y3="0.913821"
                                 z3="8.247965"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.379799"
                                 y3="2.056063"
                                 z3="5.856028"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.577716"
                                 y3="6.123345"
                                 z3="4.600257"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.681839"
                                 y3="2.666704"
                                 z3="3.486853"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.599036"
                                 y3="4.923003"
                                 z3="6.966432"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.04938"
                                 y3="0.742216"
                                 z3="7.783759"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.784,5.2163,3.0308;-.8549,2.3508,7.5561;-.9761,2.6408,3.8415;1.055,5.2833,6.2467;-.3825,1.0515,3.4475;.3838,6.6418,7.1059;-.2885,3.6845,2.3828;.04,3.9192,7.5359;.1387,4.1046,4.7979;2.2234,4.9853,2.0727;-2.2459,2.4788,8.581;-.1107,6.5382,2.3282;.2002,.9138,8.248;-1.3798,2.0561,5.856;1.5777,6.1233,4.6003;-2.6818,2.6667,3.4869;2.599,4.923,6.9664;1.0494,.7422,7.7838;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21667782</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00447577</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">0.00126717</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">0.00447577</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126717</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06625185</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">0.01405691</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.775775"
                                 y3="5.225664"
                                 z3="3.02717"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.848821"
                                 y3="2.34528"
                                 z3="7.55143"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.972254"
                                 y3="2.641046"
                                 z3="3.83664"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.061088"
                                 y3="5.28062"
                                 z3="6.242111"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.374319"
                                 y3="1.055973"
                                 z3="3.432122"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.391047"
                                 y3="6.632972"
                                 z3="7.111914"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.294276"
                                 y3="3.693113"
                                 z3="2.378739"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.060023"
                                 y3="3.904797"
                                 z3="7.528678"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.133614"
                                 y3="4.110917"
                                 z3="4.793672"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.212722"
                                 y3="4.999615"
                                 z3="2.064018"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.252054"
                                 y3="2.497406"
                                 z3="8.555984"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.123415"
                                 y3="6.548062"
                                 z3="2.33131"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.174964"
                                 y3="0.901164"
                                 z3="8.277656"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.360204"
                                 y3="2.044661"
                                 z3="5.848001"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.574374"
                                 y3="6.128463"
                                 z3="4.596797"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.679745"
                                 y3="2.661493"
                                 z3="3.489599"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.609559"
                                 y3="4.920225"
                                 z3="6.952422"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.042923"
                                 y3="0.728691"
                                 z3="7.850011"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7758,5.2257,3.0272;-.8488,2.3453,7.5514;-.9723,2.641,3.8366;1.0611,5.2806,6.2421;-.3743,1.056,3.4321;.391,6.633,7.1119;-.2943,3.6931,2.3787;.06,3.9048,7.5287;.1336,4.1109,4.7937;2.2127,4.9996,2.064;-2.2521,2.4974,8.556;-.1234,6.5481,2.3313;.175,.9012,8.2777;-1.3602,2.0447,5.848;1.5744,6.1285,4.5968;-2.6797,2.6615,3.4896;2.6096,4.9202,6.9524;1.0429,.7287,7.85;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21681618</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00473825</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">0.00146417</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">0.00473825</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146417</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01876275</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">0.00509294</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.77339"
                                 y3="5.228518"
                                 z3="3.026055"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.843253"
                                 y3="2.341697"
                                 z3="7.552007"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.971927"
                                 y3="2.639668"
                                 z3="3.834418"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.063164"
                                 y3="5.282323"
                                 z3="6.241345"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.374446"
                                 y3="1.055923"
                                 z3="3.423991"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.391843"
                                 y3="6.632307"
                                 z3="7.113903"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.296177"
                                 y3="3.69512"
                                 z3="2.37811"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.069437"
                                 y3="3.899245"
                                 z3="7.526172"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.129818"
                                 y3="4.114468"
                                 z3="4.793088"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.20985"
                                 y3="5.003232"
                                 z3="2.061888"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.252341"
                                 y3="2.505454"
                                 z3="8.546403"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.126344"
                                 y3="6.550858"
                                 z3="2.330918"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.165855"
                                 y3="0.89401"
                                 z3="8.2902"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.350844"
                                 y3="2.041061"
                                 z3="5.846046"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.5729"
                                 y3="6.130996"
                                 z3="4.596089"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.679868"
                                 y3="2.659754"
                                 z3="3.489528"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.613216"
                                 y3="4.924372"
                                 z3="6.94934"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.036728"
                                 y3="0.721154"
                                 z3="7.868774"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7734,5.2285,3.0261;-.8433,2.3417,7.552;-.9719,2.6397,3.8344;1.0632,5.2823,6.2413;-.3744,1.0559,3.424;.3918,6.6323,7.1139;-.2962,3.6951,2.3781;.0694,3.8992,7.5262;.1298,4.1145,4.7931;2.2098,5.0032,2.0619;-2.2523,2.5055,8.5464;-.1263,6.5509,2.3309;.1659,.894,8.2902;-1.3508,2.0411,5.846;1.5729,6.131,4.5961;-2.6799,2.6598,3.4895;2.6132,4.9244,6.9493;1.0367,.7212,7.8688;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21692075</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00424363</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">0.00107536</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">0.00424363</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107536</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08142471</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">0.02298434</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.76196"
                                 y3="5.242258"
                                 z3="3.020607"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.819662"
                                 y3="2.327496"
                                 z3="7.553305"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.96839"
                                 y3="2.632729"
                                 z3="3.828783"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.071057"
                                 y3="5.286694"
                                 z3="6.238053"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.374591"
                                 y3="1.055316"
                                 z3="3.389796"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.3925"
                                 y3="6.625168"
                                 z3="7.122874"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.304545"
                                 y3="3.703717"
                                 z3="2.376934"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.114377"
                                 y3="3.871756"
                                 z3="7.515208"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.113246"
                                 y3="4.134883"
                                 z3="4.785791"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.196565"
                                 y3="5.019735"
                                 z3="2.052591"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.253177"
                                 y3="2.54414"
                                 z3="8.501718"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.13959"
                                 y3="6.564368"
                                 z3="2.327751"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.122349"
                                 y3="0.8663"
                                 z3="8.342093"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.303176"
                                 y3="2.022009"
                                 z3="5.838346"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.565975"
                                 y3="6.142017"
                                 z3="4.593107"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.678497"
                                 y3="2.652388"
                                 z3="3.495328"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.628815"
                                 y3="4.941549"
                                 z3="6.935793"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.005783"
                                 y3="0.687635"
                                 z3="7.950198"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.762,5.2423,3.0206;-.8197,2.3275,7.5533;-.9684,2.6327,3.8288;1.0711,5.2867,6.2381;-.3746,1.0553,3.3898;.3925,6.6252,7.1229;-.3045,3.7037,2.3769;.1144,3.8718,7.5152;.1132,4.1349,4.7858;2.1966,5.0197,2.0526;-2.2532,2.5441,8.5017;-.1396,6.5644,2.3278;.1223,.8663,8.3421;-1.3032,2.022,5.8383;1.566,6.142,4.5931;-2.6785,2.6524,3.4953;2.6288,4.9415,6.9358;1.0058,.6876,7.9502;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21720683</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00381108</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">0.00080819</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">0.00381108</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080819</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04784344</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">0.00945108</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.767083"
                                 y3="5.235717"
                                 z3="3.023754"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.823718"
                                 y3="2.332085"
                                 z3="7.556803"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.970948"
                                 y3="2.63075"
                                 z3="3.831847"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.066981"
                                 y3="5.290147"
                                 z3="6.241599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.380846"
                                 y3="1.051087"
                                 z3="3.395925"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.384833"
                                 y3="6.632641"
                                 z3="7.117378"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.299882"
                                 y3="3.697278"
                                 z3="2.380378"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.105474"
                                 y3="3.880658"
                                 z3="7.520697"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.114168"
                                 y3="4.131629"
                                 z3="4.79029"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.204311"
                                 y3="5.008769"
                                 z3="2.060534"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.248689"
                                 y3="2.536497"
                                 z3="8.521019"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.131384"
                                 y3="6.557199"
                                 z3="2.325284"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.138597"
                                 y3="0.874031"
                                 z3="8.324313"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.312576"
                                 y3="2.027646"
                                 z3="5.842925"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.56744"
                                 y3="6.13969"
                                 z3="4.595332"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.679734"
                                 y3="2.656908"
                                 z3="3.493162"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.623397"
                                 y3="4.949397"
                                 z3="6.944678"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.006495"
                                 y3="0.688031"
                                 z3="7.902355"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7671,5.2357,3.0238;-.8237,2.3321,7.5568;-.9709,2.6307,3.8318;1.067,5.2901,6.2416;-.3808,1.0511,3.3959;.3848,6.6326,7.1174;-.2999,3.6973,2.3804;.1055,3.8807,7.5207;.1142,4.1316,4.7903;2.2043,5.0088,2.0605;-2.2487,2.5365,8.521;-.1314,6.5572,2.3253;.1386,.874,8.3243;-1.3126,2.0276,5.8429;1.5674,6.1397,4.5953;-2.6797,2.6569,3.4932;2.6234,4.9494,6.9447;1.0065,.688,7.9024;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21716990</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287908</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">0.00076439</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">0.00287908</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076439</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01852784</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">0.00459911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.768816"
                                 y3="5.233666"
                                 z3="3.025106"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.823212"
                                 y3="2.333088"
                                 z3="7.557928"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.971917"
                                 y3="2.628968"
                                 z3="3.833157"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.064438"
                                 y3="5.292357"
                                 z3="6.242478"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.387298"
                                 y3="1.047946"
                                 z3="3.394485"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.374938"
                                 y3="6.633899"
                                 z3="7.113865"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.296771"
                                 y3="3.69407"
                                 z3="2.382315"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.110014"
                                 y3="3.878888"
                                 z3="7.521585"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.110066"
                                 y3="4.134594"
                                 z3="4.791824"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.208985"
                                 y3="5.002387"
                                 z3="2.067123"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.243907"
                                 y3="2.539466"
                                 z3="8.52814"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.12688"
                                 y3="6.554601"
                                 z3="2.32172"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.143178"
                                 y3="0.875368"
                                 z3="8.321161"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.308835"
                                 y3="2.026833"
                                 z3="5.843951"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.566661"
                                 y3="6.140804"
                                 z3="4.596063"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.680436"
                                 y3="2.66266"
                                 z3="3.495237"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.621668"
                                 y3="4.960043"
                                 z3="6.948309"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.001491"
                                 y3="0.680522"
                                 z3="7.883827"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7688,5.2337,3.0251;-.8232,2.3331,7.5579;-.9719,2.629,3.8332;1.0644,5.2924,6.2425;-.3873,1.0479,3.3945;.3749,6.6339,7.1139;-.2968,3.6941,2.3823;.11,3.8789,7.5216;.1101,4.1346,4.7918;2.209,5.0024,2.0671;-2.2439,2.5395,8.5281;-.1269,6.5546,2.3217;.1432,.8754,8.3212;-1.3088,2.0268,5.844;1.5667,6.1408,4.5961;-2.6804,2.6627,3.4952;2.6217,4.96,6.9483;1.0015,.6805,7.8838;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21719886</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00156131</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">0.00056852</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">0.00156131</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056852</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01973756</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">0.00740494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.769511"
                                 y3="5.23418"
                                 z3="3.024961"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.817617"
                                 y3="2.330879"
                                 z3="7.5575"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.972786"
                                 y3="2.62799"
                                 z3="3.833567"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.060522"
                                 y3="5.294007"
                                 z3="6.241173"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.400496"
                                 y3="1.04431"
                                 z3="3.388048"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.357097"
                                 y3="6.630125"
                                 z3="7.109402"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.292909"
                                 y3="3.691897"
                                 z3="2.383302"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.126354"
                                 y3="3.868809"
                                 z3="7.520826"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.100547"
                                 y3="4.144516"
                                 z3="4.790149"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.214585"
                                 y3="4.996397"
                                 z3="2.075731"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.237472"
                                 y3="2.549412"
                                 z3="8.526369"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.121185"
                                 y3="6.554597"
                                 z3="2.3139"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.145154"
                                 y3="0.873796"
                                 z3="8.33065"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.294417"
                                 y3="2.021501"
                                 z3="5.842636"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.563952"
                                 y3="6.144655"
                                 z3="4.595616"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.681967"
                                 y3="2.674977"
                                 z3="3.502814"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.619595"
                                 y3="4.977329"
                                 z3="6.951193"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.992536"
                                 y3="0.660784"
                                 z3="7.880438"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7695,5.2342,3.025;-.8176,2.3309,7.5575;-.9728,2.628,3.8336;1.0605,5.294,6.2412;-.4005,1.0443,3.388;.3571,6.6301,7.1094;-.2929,3.6919,2.3833;.1264,3.8688,7.5208;.1005,4.1445,4.7901;2.2146,4.9964,2.0757;-2.2375,2.5494,8.5264;-.1212,6.5546,2.3139;.1452,.8738,8.3307;-1.2944,2.0215,5.8426;1.564,6.1447,4.5956;-2.682,2.675,3.5028;2.6196,4.9773,6.9512;.9925,.6608,7.8804;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21728403</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00168638</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">0.00051677</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">0.00168638</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00051677</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01213449</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">0.00509458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.769032"
                                 y3="5.235831"
                                 z3="3.02412"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.812972"
                                 y3="2.327543"
                                 z3="7.556755"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.972695"
                                 y3="2.628947"
                                 z3="3.832346"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.058926"
                                 y3="5.293702"
                                 z3="6.238934"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.408585"
                                 y3="1.043674"
                                 z3="3.381988"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.347086"
                                 y3="6.625128"
                                 z3="7.107411"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.291521"
                                 y3="3.692228"
                                 z3="2.382194"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.138488"
                                 y3="3.860423"
                                 z3="7.520213"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.094547"
                                 y3="4.150653"
                                 z3="4.788455"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.21637"
                                 y3="4.995476"
                                 z3="2.078928"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.235411"
                                 y3="2.555615"
                                 z3="8.519604"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.118879"
                                 y3="6.556151"
                                 z3="2.309319"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.143158"
                                 y3="0.871018"
                                 z3="8.341786"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.283781"
                                 y3="2.016902"
                                 z3="5.840675"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.562221"
                                 y3="6.147387"
                                 z3="4.594648"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.682869"
                                 y3="2.683167"
                                 z3="3.508853"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.619211"
                                 y3="4.985563"
                                 z3="6.950642"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.988675"
                                 y3="0.650751"
                                 z3="7.891402"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.769,5.2358,3.0241;-.813,2.3275,7.5568;-.9727,2.6289,3.8323;1.0589,5.2937,6.2389;-.4086,1.0437,3.382;.3471,6.6251,7.1074;-.2915,3.6922,2.3822;.1385,3.8604,7.5202;.0945,4.1507,4.7885;2.2164,4.9955,2.0789;-2.2354,2.5556,8.5196;-.1189,6.5562,2.3093;.1432,.871,8.3418;-1.2838,2.0169,5.8407;1.5622,6.1474,4.5946;-2.6829,2.6832,3.5089;2.6192,4.9856,6.9506;.9887,.6508,7.8914;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21733473</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00195544</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">0.00061023</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">0.00195544</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061023</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01064968</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">0.00369604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.770733"
                                 y3="5.235677"
                                 z3="3.023456"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.809548"
                                 y3="2.323503"
                                 z3="7.557719"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.973145"
                                 y3="2.632261"
                                 z3="3.830281"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.056963"
                                 y3="5.293217"
                                 z3="6.236458"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.418609"
                                 y3="1.044297"
                                 z3="3.377351"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.337511"
                                 y3="6.621395"
                                 z3="7.10377"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.289623"
                                 y3="3.692142"
                                 z3="2.379879"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.142579"
                                 y3="3.856531"
                                 z3="7.521432"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.092482"
                                 y3="4.151775"
                                 z3="4.788371"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.219081"
                                 y3="4.994804"
                                 z3="2.080238"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.234516"
                                 y3="2.552946"
                                 z3="8.516319"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.114496"
                                 y3="6.555882"
                                 z3="2.305444"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.146206"
                                 y3="0.870653"
                                 z3="8.349719"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.28015"
                                 y3="2.014853"
                                 z3="5.840369"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.562437"
                                 y3="6.148261"
                                 z3="4.593472"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.684389"
                                 y3="2.693817"
                                 z3="3.514056"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.616906"
                                 y3="4.990482"
                                 z3="6.951476"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.990575"
                                 y3="0.647663"
                                 z3="7.898464"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7707,5.2357,3.0235;-.8095,2.3235,7.5577;-.9731,2.6323,3.8303;1.057,5.2932,6.2365;-.4186,1.0443,3.3774;.3375,6.6214,7.1038;-.2896,3.6921,2.3799;.1426,3.8565,7.5214;.0925,4.1518,4.7884;2.2191,4.9948,2.0802;-2.2345,2.5529,8.5163;-.1145,6.5559,2.3054;.1462,.8707,8.3497;-1.2801,2.0149,5.8404;1.5624,6.1483,4.5935;-2.6844,2.6938,3.5141;2.6169,4.9905,6.9515;.9906,.6477,7.8985;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21736300</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114560</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">0.00035805</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">0.00114560</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00035805</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01371739</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">0.00485853</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.774922"
                                 y3="5.23318"
                                 z3="3.023384"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.8064"
                                 y3="2.320877"
                                 z3="7.558522"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.975231"
                                 y3="2.634864"
                                 z3="3.829575"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.05279"
                                 y3="5.294374"
                                 z3="6.235898"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.432326"
                                 y3="1.042988"
                                 z3="3.376167"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.325224"
                                 y3="6.621951"
                                 z3="7.097369"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.285637"
                                 y3="3.689566"
                                 z3="2.379197"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.141324"
                                 y3="3.857172"
                                 z3="7.523593"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.092047"
                                 y3="4.151084"
                                 z3="4.789276"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.225024"
                                 y3="4.990564"
                                 z3="2.083536"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.22966"
                                 y3="2.546667"
                                 z3="8.520609"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.107197"
                                 y3="6.552895"
                                 z3="2.300847"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.15644"
                                 y3="0.873312"
                                 z3="8.350524"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.281507"
                                 y3="2.015897"
                                 z3="5.841531"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.563075"
                                 y3="6.147707"
                                 z3="4.593163"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.686669"
                                 y3="2.707454"
                                 z3="3.517144"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.611172"
                                 y3="4.998405"
                                 z3="6.95727"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.993611"
                                 y3="0.641204"
                                 z3="7.890668"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7749,5.2332,3.0234;-.8064,2.3209,7.5585;-.9752,2.6349,3.8296;1.0528,5.2944,6.2359;-.4323,1.043,3.3762;.3252,6.622,7.0974;-.2856,3.6896,2.3792;.1413,3.8572,7.5236;.092,4.1511,4.7893;2.225,4.9906,2.0835;-2.2297,2.5467,8.5206;-.1072,6.5529,2.3008;.1564,.8733,8.3505;-1.2815,2.0159,5.8415;1.5631,6.1477,4.5932;-2.6867,2.7075,3.5171;2.6112,4.9984,6.9573;.9936,.6412,7.8907;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21737919</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126020</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">0.00033779</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">0.00126020</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033779</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00954876</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">0.00374204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.778389"
                                 y3="5.230665"
                                 z3="3.023588"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.804834"
                                 y3="2.319974"
                                 z3="7.558808"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.977495"
                                 y3="2.635927"
                                 z3="3.82988"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.049705"
                                 y3="5.296036"
                                 z3="6.236588"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.440654"
                                 y3="1.041713"
                                 z3="3.376948"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.317958"
                                 y3="6.624711"
                                 z3="7.092801"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.282828"
                                 y3="3.687162"
                                 z3="2.379808"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.138036"
                                 y3="3.859339"
                                 z3="7.524023"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.092149"
                                 y3="4.149637"
                                 z3="4.790718"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.22958"
                                 y3="4.986465"
                                 z3="2.085906"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.224987"
                                 y3="2.541649"
                                 z3="8.526576"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.102114"
                                 y3="6.550046"
                                 z3="2.298481"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.164015"
                                 y3="0.874893"
                                 z3="8.346809"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.28437"
                                 y3="2.017481"
                                 z3="5.842754"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.563857"
                                 y3="6.146527"
                                 z3="4.59344"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.688535"
                                 y3="2.716134"
                                 z3="3.517413"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.606753"
                                 y3="5.00435"
                                 z3="6.962613"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.996375"
                                 y3="0.63745"
                                 z3="7.881119"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7784,5.2307,3.0236;-.8048,2.32,7.5588;-.9775,2.6359,3.8299;1.0497,5.296,6.2366;-.4407,1.0417,3.3769;.318,6.6247,7.0928;-.2828,3.6872,2.3798;.138,3.8593,7.524;.0921,4.1496,4.7907;2.2296,4.9865,2.0859;-2.225,2.5416,8.5266;-.1021,6.55,2.2985;.164,.8749,8.3468;-1.2844,2.0175,5.8428;1.5639,6.1465,4.5934;-2.6885,2.7161,3.5174;2.6068,5.0043,6.9626;.9964,.6374,7.8811;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21738287</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114951</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">0.00029604</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">0.00114951</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029604</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02394730</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">0.00806818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.785662"
                                 y3="5.22464"
                                 z3="3.024505"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.805403"
                                 y3="2.319986"
                                 z3="7.559051"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.982332"
                                 y3="2.638068"
                                 z3="3.831057"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.044361"
                                 y3="5.298175"
                                 z3="6.238826"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.455246"
                                 y3="1.039573"
                                 z3="3.381393"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.307678"
                                 y3="6.630727"
                                 z3="7.084742"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.277915"
                                 y3="3.682315"
                                 z3="2.381364"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.126394"
                                 y3="3.866331"
                                 z3="7.525853"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.094447"
                                 y3="4.144276"
                                 z3="4.794132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.238255"
                                 y3="4.97754"
                                 z3="2.09001"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.218416"
                                 y3="2.52705"
                                 z3="8.540603"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.092006"
                                 y3="6.543815"
                                 z3="2.295768"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.180935"
                                 y3="0.879918"
                                 z3="8.332947"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.294928"
                                 y3="2.02214"
                                 z3="5.845606"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.566649"
                                 y3="6.142151"
                                 z3="4.594733"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.692339"
                                 y3="2.730577"
                                 z3="3.516591"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.598051"
                                 y3="5.011392"
                                 z3="6.97392"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.007152"
                                 y3="0.641488"
                                 z3="7.857172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7857,5.2246,3.0245;-.8054,2.32,7.5591;-.9823,2.6381,3.8311;1.0444,5.2982,6.2388;-.4552,1.0396,3.3814;.3077,6.6307,7.0847;-.2779,3.6823,2.3814;.1264,3.8663,7.5259;.0944,4.1443,4.7941;2.2383,4.9775,2.09;-2.2184,2.5271,8.5406;-.092,6.5438,2.2958;.1809,.8799,8.3329;-1.2949,2.0221,5.8456;1.5666,6.1422,4.5947;-2.6923,2.7306,3.5166;2.5981,5.0114,6.9739;1.0072,.6415,7.8572;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21735187</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103877</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">0.00032933</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">0.00103877</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032933</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01807373</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">0.00485464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.789316"
                                 y3="5.221066"
                                 z3="3.025373"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.807372"
                                 y3="2.321613"
                                 z3="7.559143"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.984866"
                                 y3="2.638093"
                                 z3="3.832625"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.042273"
                                 y3="5.299074"
                                 z3="6.241012"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.461053"
                                 y3="1.037795"
                                 z3="3.385483"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.3046"
                                 y3="6.634578"
                                 z3="7.081406"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.275558"
                                 y3="3.67933"
                                 z3="2.383108"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.118597"
                                 y3="3.871615"
                                 z3="7.527139"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.096502"
                                 y3="4.140908"
                                 z3="4.796044"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.242282"
                                 y3="4.972771"
                                 z3="2.091875"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.216121"
                                 y3="2.518855"
                                 z3="8.548751"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.087353"
                                 y3="6.54032"
                                 z3="2.295537"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.190599"
                                 y3="0.883989"
                                 z3="8.322433"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.302414"
                                 y3="2.025378"
                                 z3="5.847273"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.568685"
                                 y3="6.13888"
                                 z3="4.596007"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.694104"
                                 y3="2.735133"
                                 z3="3.515349"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.594071"
                                 y3="5.013641"
                                 z3="6.980617"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.012914"
                                 y3="0.647122"
                                 z3="7.839098"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7893,5.2211,3.0254;-.8074,2.3216,7.5591;-.9849,2.6381,3.8326;1.0423,5.2991,6.241;-.4611,1.0378,3.3855;.3046,6.6346,7.0814;-.2756,3.6793,2.3831;.1186,3.8716,7.5271;.0965,4.1409,4.796;2.2423,4.9728,2.0919;-2.2161,2.5189,8.5488;-.0874,6.5403,2.2955;.1906,.884,8.3224;-1.3024,2.0254,5.8473;1.5687,6.1389,4.596;-2.6941,2.7351,3.5153;2.5941,5.0136,6.9806;1.0129,.6471,7.8391;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21732226</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00110475</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">0.00032093</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">0.00110475</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032093</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02156628</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">0.00695004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.793376"
                                 y3="5.216261"
                                 z3="3.026778"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.812627"
                                 y3="2.324959"
                                 z3="7.558726"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.988051"
                                 y3="2.637847"
                                 z3="3.834914"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.041318"
                                 y3="5.298584"
                                 z3="6.244538"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.465933"
                                 y3="1.035996"
                                 z3="3.391562"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.30574"
                                 y3="6.639164"
                                 z3="7.07868"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.27386"
                                 y3="3.676172"
                                 z3="2.38543"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.105741"
                                 y3="3.879883"
                                 z3="7.529293"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.100679"
                                 y3="4.134406"
                                 z3="4.799032"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.245517"
                                 y3="4.967719"
                                 z3="2.092211"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.217214"
                                 y3="2.505578"
                                 z3="8.557145"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.08307"
                                 y3="6.536297"
                                 z3="2.298069"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.201802"
                                 y3="0.889952"
                                 z3="8.30535"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.314408"
                                 y3="2.029944"
                                 z3="5.848894"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.572723"
                                 y3="6.132553"
                                 z3="4.598193"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.696364"
                                 y3="2.737518"
                                 z3="3.513013"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.590455"
                                 y3="5.01137"
                                 z3="6.988913"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.025177"
                                 y3="0.665958"
                                 z3="7.817532"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7934,5.2163,3.0268;-.8126,2.325,7.5587;-.9881,2.6378,3.8349;1.0413,5.2986,6.2445;-.4659,1.036,3.3916;.3057,6.6392,7.0787;-.2739,3.6762,2.3854;.1057,3.8799,7.5293;.1007,4.1344,4.799;2.2455,4.9677,2.0922;-2.2172,2.5056,8.5571;-.0831,6.5363,2.2981;.2018,.89,8.3054;-1.3144,2.0299,5.8489;1.5727,6.1326,4.5982;-2.6964,2.7375,3.513;2.5905,5.0114,6.9889;1.0252,.666,7.8175;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">-5.21727013</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00116307</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">0.00033945</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">0.00116307</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033945</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01132241</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">0.00292058</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.79151"
                                 y3="5.217942"
                                 z3="3.026049"/>
                           <atom elementType="Mo"
                                 id="a2"
                                 x3="-0.813364"
                                 y3="2.324738"
                                 z3="7.55783"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-0.986915"
                                 y3="2.637997"
                                 z3="3.83451"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.043343"
                                 y3="5.296083"
                                 z3="6.243927"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.462994"
                                 y3="1.036975"
                                 z3="3.390371"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.309325"
                                 y3="6.635851"
                                 z3="7.080794"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.27554"
                                 y3="3.678037"
                                 z3="2.384346"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.107038"
                                 y3="3.87829"
                                 z3="7.529474"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.101654"
                                 y3="4.134823"
                                 z3="4.797098"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.242433"
                                 y3="4.971528"
                                 z3="2.088967"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.221177"
                                 y3="2.507328"
                                 z3="8.551186"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.086124"
                                 y3="6.538724"
                                 z3="2.300159"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.197112"
                                 y3="0.888508"
                                 z3="8.308416"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.31323"
                                 y3="2.028258"
                                 z3="5.847345"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.573484"
                                 y3="6.13177"
                                 z3="4.597885"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.695811"
                                 y3="2.734316"
                                 z3="3.514262"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.592623"
                                 y3="5.005975"
                                 z3="6.986799"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.027633"
                                 y3="0.673017"
                                 z3="7.828854"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="HMo4O13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">591.7522</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7915,5.2179,3.026;-.8134,2.3247,7.5578;-.9869,2.638,3.8345;1.0433,5.2961,6.2439;-.463,1.037,3.3904;.3093,6.6359,7.0808;-.2755,3.678,2.3843;.107,3.8783,7.5295;.1017,4.1348,4.7971;2.2424,4.9715,2.089;-2.2212,2.5073,8.5512;-.0861,6.5387,2.3002;.1971,.8885,8.3084;-1.3132,2.0283,5.8473;1.5735,6.1318,4.5979;-2.6958,2.7343,3.5143;2.5926,5.006,6.9868;1.0276,.673,7.8289;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-5.21727463</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00066012</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">0.00016953</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">0.00066012</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016953</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00533911</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">0.00200815</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">-1</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Mo Mo Mo Mo O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="18">97.90540600 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 15.99491400 15.99491400 15.99491400 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">6704.3487 10853.6568 15665.5382</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">45.062</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">35.387</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">55.859</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">136.309</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">39.511</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">41.288</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">54.493</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">60.455</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">1.316529</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="48">-144.654 -131.583 -125.509 -120.241 -107.907 -99.685 -70.374 73.820 83.588 117.588 124.281 137.643 147.218 167.259 168.618 175.105 181.853 194.986 203.250 206.572 210.399 230.524 242.668 277.707 288.671 302.679 309.773 323.095 326.827 342.393 438.928 539.339 556.995 577.116 649.907 671.020 693.859 754.788 814.457 856.895 875.252 878.541 879.910 894.411 899.486 901.440 919.767 3598.419</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">Mo Mo Mo Mo O O O O O O O O O O O O O H</array>
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-0.023 0.006 0.018 0.030 0.007 -0.005 -0.005 0.001 0.005 -0.000 0.020 -0.031 0.017 0.008 -0.000 -0.008 -0.021 -0.010 -0.083 -0.004 0.007 0.051 0.085 -0.008 0.021 -0.332 0.061 -0.139 0.045 -0.090 0.098 0.028 0.065 -0.090 -0.013 0.008 -0.001 -0.017 -0.029 -0.006 -0.041 -0.018 -0.035 -0.048 0.136 0.036 -0.096 0.168 0.108 0.052 0.071 -0.013 -0.027 -0.045 0.009 -0.006 -0.004 -0.061 -0.475 0.065 0.307 0.078 -0.010 -0.052 0.303 -0.472 0.263 0.005 -0.004 0.001 0.022 0.007 0.082 -0.010 -0.009 -0.065 0.113 -0.004 0.022 0.348 -0.059 0.172 -0.004 -0.014 -0.009 0.011 0.030 -0.057 -0.051 -0.017 0.029 -0.000 -0.016 -0.002 0.074 0.033 0.078 -0.012 0.033 0.008 0.176 -0.308 -0.201 0.026 0.035 -0.015 0.109 0.163 -0.029 0.043 0.056 0.048 -0.236 0.034 0.152 0.205 -0.026 -0.139 0.150 -0.234 0.130 0.013 -0.008 -0.004 0.000 -0.004 -0.026 -0.016 -0.024 0.087 -0.028 -0.000 -0.005 -0.636 0.108 -0.307 0.051 -0.020 0.066 -0.003 0.002 -0.015 0.007 0.002 -0.030 0.108 0.050 0.047 -0.006 -0.006 -0.009 0.126 -0.389 -0.111 -0.010 0.020 0.012 0.066 0.098 -0.050 -0.032 -0.049 0.011 0.047 0.065 0.026 -0.082 0.009 0.053 -0.051 0.008 0.038 0.057 -0.089 0.050 -0.002 -0.000 0.000 0.034 0.009 0.171 -0.006 -0.008 -0.015 -0.828 0.035 -0.161 0.032 -0.006 0.015 0.022 0.010 0.043 0.005 0.011 -0.021 0.110 -0.037 -0.078 -0.006 -0.017 0.001 0.007 0.004 0.015 -0.023 0.069 0.015 0.039 -0.066 -0.044 0.013 0.018 -0.003 0.093 0.175 -0.019 0.013 0.019 0.003 -0.096 0.014 0.061 -0.688 0.093 0.469 0.057 -0.089 0.048 -0.015 -0.020 0.033 -0.028 -0.002 -0.039 -0.004 -0.009 0.037 0.041 -0.001 0.009 -0.103 0.013 -0.045 -0.080 0.324 -0.256 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.053 0.014 0.030 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.846 -0.229 -0.477</array>
                  </module>
               </property>
               <property dictRef="cc:intensities">
                  <module cmlx:templateRef="intensities">
                     <array dataType="xsd:double"
                            dictRef="cc:frequency"
                            size="48"
                            units="nonsi:cm-1">-144.653628 -131.583488 -125.508841 -120.241253 -107.906975 -99.684739 -70.373931 73.819749 83.587607 117.587911 124.280998 137.643362 147.217995 167.258861 168.618047 175.104765 181.853277 194.985862 203.250488 206.572183 210.398865 230.523671 242.667559 277.707286 288.671106 302.678612 309.773324 323.095182 326.827191 342.393018 438.928232 539.339265 556.995259 577.116499 649.907044 671.019830 693.858902 754.787830 814.456892 856.895153 875.252266 878.540773 879.909963 894.411477 899.486484 901.439542 919.766625 3598.418519</array>
                     <array dataType="xsd:double"
                            dictRef="cc:dipole"
                            size="48"
                            units="nonsi2:1e-40.esu2.cm2">34.375287 194.110823 780.730259 269.704945 127.410653 6047.153716 1020.390711 1344.795451 936.059069 475.142041 239.455827 162.143719 490.917563 393.804734 1206.580131 440.365265 85.039978 1023.500812 2686.478630 1315.461294 89.159735 1022.340457 912.236653 88.662118 155.541408 1728.588940 342.934257 651.302321 1917.331530 199.014722 1600.966910 2336.599540 1197.830752 2054.160590 1951.579461 4165.465558 11801.573057 401.042032 6966.279891 5155.523088 2546.115410 2175.721942 1212.745424 654.746277 446.350015 780.742285 713.501368 368.159974</array>
                     <array dataType="xsd:double"
                            dictRef="cc:absortion"
                            size="48"
                            units="nonsi2:km.mole-1">-1.246389 -6.402200 -24.561416 -8.128688 -3.446143 -151.097665 -17.999332 24.883237 19.612060 14.004390 7.459474 5.594142 18.115384 16.510040 50.996256 19.328097 3.876344 50.022960 136.865207 68.112682 4.702082 59.073016 55.487775 6.171681 11.254531 131.144938 26.627657 52.746200 157.070080 17.080012 176.138357 315.881649 167.234173 297.150150 317.918319 700.611034 2052.528206 75.873977 1422.155523 1107.333637 558.585167 479.118989 267.476696 146.787296 100.634818 176.409665 164.494176 332.067455</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="7"
                               units="nonsi:cm-1">-144.654 -131.583 -125.509 -120.241 -107.907 -99.685 -70.374</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="7"
                               units="nonsi:cm-1">108.761 110.000 120.496 54.875 72.827 132.638 90.414</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="7"
                               units="nonsi:hartree">-0.032 -0.014 -0.140 -0.005 0.038 -0.161 0.033</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="7"
                               units="nonsi:hartree">-0.015 -0.018 -0.019 -0.043 0.038 -0.282 0.096</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="7"
                               units="nonsi:hartree">0.016 0.076 -0.099 -0.083 -0.029 -0.209 0.079</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="7"
                               units="nonsi2:km.mol-1">1.430 6.171 28.995 8.433 3.721 145.492 16.181</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="7"
                               units="nonsi:hartree">0.00899543 0.01016196 0.01105856 0.00221973 0.00382864 0.00984990 0.00589923</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="7"
                               units="nonsi:hartree">20.094564 22.191889 20.125896 19.478134 19.075168 14.794564 19.068807</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <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">6704.3487 10853.6568 15665.5382</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">45.062</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">35.387</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">80.779</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">161.228</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">43.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">45.519</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">68.128</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">74.090</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.79151"
                        y3="5.217942"
                        z3="3.026049"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="-0.813364"
                        y3="2.324738"
                        z3="7.55783"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-0.986915"
                        y3="2.637997"
                        z3="3.83451"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.043343"
                        y3="5.296083"
                        z3="6.243927"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.462994"
                        y3="1.036975"
                        z3="3.390371"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.309325"
                        y3="6.635851"
                        z3="7.080794"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.27554"
                        y3="3.678037"
                        z3="2.384346"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.107038"
                        y3="3.87829"
                        z3="7.529474"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.101654"
                        y3="4.134823"
                        z3="4.797098"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.242433"
                        y3="4.971528"
                        z3="2.088967"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.221177"
                        y3="2.507328"
                        z3="8.551186"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.086124"
                        y3="6.538724"
                        z3="2.300159"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.197112"
                        y3="0.888508"
                        z3="8.308416"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.31323"
                        y3="2.028258"
                        z3="5.847345"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.573484"
                        y3="6.13177"
                        z3="4.597885"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.695811"
                        y3="2.734316"
                        z3="3.514262"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.592623"
                        y3="5.005975"
                        z3="6.986799"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.027633"
                        y3="0.673017"
                        z3="7.828854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="HMo4O13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">591.7522</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4Mo.H2O.12O/h;;;;1H2;;;;;;;;;;;;/q;;;+1;;;;;;;;;;;;;/p-1/rHMo4O13/c5-1(6)13-2(7,8)15-4(11,12)16-3(9,10,14-1)17(2)4/h5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:1;3;4;2;13;5;6;7;8;9;10;11;12;14;15;16;17/rA:18nMoMoMoMoO1O1OOO3O1O1O1OOOO1O1H/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;/rC:.7915,5.2179,3.026;-.8134,2.3247,7.5578;-.9869,2.638,3.8345;1.0433,5.2961,6.2439;-.463,1.037,3.3904;.3093,6.6359,7.0808;-.2755,3.678,2.3843;.107,3.8783,7.5295;.1017,4.1348,4.7971;2.2424,4.9715,2.089;-2.2212,2.5073,8.5512;-.0861,6.5387,2.3002;.1971,.8885,8.3084;-1.3132,2.0283,5.8473;1.5735,6.1318,4.5979;-2.6958,2.7343,3.5143;2.5926,5.006,6.9868;1.0276,.673,7.8289;/R:/0/N:2,3,4,1,13,11,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3</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">43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62</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">-8.000 -7.894 -7.841 -7.566 -7.543 -7.482 -7.465 -7.418 -7.249 -7.227 -4.428 -4.175 -4.046 -3.538 -3.520 -3.347 -3.055 -3.036 -2.890 -2.423</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">0.00000000014151</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00012145207805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00004749529633</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Mo Mo Mo Mo O O O O O O O O O O O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">2.1939 2.4467 2.2302 2.2302 -0.6826 -0.6842 -0.9336 -0.9077 -1.1357 -0.7047 -0.6778 -0.7039 -0.7865 -0.9098 -0.9333 -0.6830 -0.6825 0.3244</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="18">0.1276 0.0320 0.1168 0.1172 1.9880 1.9880 1.9536 1.9599 1.9227 1.9868 1.9944 1.9867 1.8842 1.9598 1.9537 1.9881 1.9879 0.5784</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="18">-0.0897 -0.1412 -0.0856 -0.0864 4.6718 4.6734 4.9582 4.9292 5.1941 4.6957 4.6596 4.6949 4.8756 4.9315 4.9575 4.6720 4.6718 0.0972</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="18">3.7682 3.6626 3.7385 3.7390 0.0228 0.0229 0.0219 0.0187 0.0189 0.0222 0.0238 0.0223 0.0266 0.0186 0.0221 0.0229 0.0228 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="18">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 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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="18">Mo Mo Mo Mo O O O O O O O O O O O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="18">2.554925 2.583861 2.587529 2.587300 -0.805445 -0.806740 -1.014661 -0.983008 -1.186738 -0.829170 -0.789894 -0.830523 -0.587974 -0.984151 -1.014470 -0.805613 -0.805636 0.130408</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="18">1.980545 1.984099 2.000292 1.999291 -0.657320 -0.658958 -0.834258 -0.774695 -0.820925 -0.679371 -0.613228 -0.681675 -0.731335 -0.776117 -0.833189 -0.657948 -0.657539 0.412332</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="18">2.140342 1.824907 2.146540 2.143229 -0.675972 -0.669650 -0.823670 -0.739555 -1.187585 -0.712998 -0.556874 -0.708163 -0.677936 -0.744454 -0.834005 -0.668758 -0.669513 0.414114</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.88244012 -25.11245037 -18.57226006</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">31.24648313</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">76.73061829 -18.30193030 11.18523239 -60.32531370 -122.09906907 -16.40530459</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-99.7449</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-51.3733</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">107.1419</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-95.5429</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-2.4501</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-141.9693</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
