<?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">Jul21-2020 13:43:23</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="O"
                        id="a1"
                        x3="6.6210"
                        y3="-7.2897"
                        z3="-0.0389"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7876"
                        y3="-3.3483"
                        z3="-2.0528"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.5734"
                        y3="-5.9420"
                        z3="-3.5586"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.2657"
                        y3="-7.0081"
                        z3="-3.5350"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7650"
                        y3="-5.5084"
                        z3="-4.3879"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.6777"
                        y3="-7.9485"
                        z3="-4.7182"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.0352"
                        y3="-5.0956"
                        z3="-1.9638"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.2507"
                        y3="-7.5267"
                        z3="-4.2517"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.7724"
                        y3="-8.5401"
                        z3="-2.3759"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.5771"
                        y3="-5.9173"
                        z3="-2.2872"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.8033"
                        y3="-5.1469"
                        z3="-4.5183"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.9824"
                        y3="-3.5831"
                        z3="-2.2678"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.5240"
                        y3="-4.1430"
                        z3="-2.9758"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="5.0751"
                        y3="-7.1064"
                        z3="-1.3277"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.3807"
                        y3="-2.9624"
                        z3="-4.5928"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.5041"
                        y3="-8.7454"
                        z3="-1.6833"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.9120"
                        y3="-6.4407"
                        z3="0.1690"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.6413"
                        y3="-6.0094"
                        z3="-1.9295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.8488"
                        y3="-8.1651"
                        z3="0.2101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7434"
                        y3="-8.6158"
                        z3="-2.1878"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.1044"
                        y3="-6.5087"
                        z3="-2.8314"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1493"
                        y3="-6.0359"
                        z3="-0.2989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2052"
                        y3="-5.8700"
                        z3="-4.8024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="H6Mo3O14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.81159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.6H2O.8O/h;;;6*1H2;;;;;;;;/q+1;+2;+3;;;;;;;;;;;;;;/p-6/rH4Mo2O9.H2MoO5/c3-1(4,5,6)11-2(7,8,9)10;2-1(3,4,5)6/h3-5,7H;2-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;1;21;18;9;11;17;2;5;6;8;10;12;15;16/rA:23nOO1HMoO1O1HO1OOOO1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.621,-7.2897,-.0389;4.7876,-3.3483,-2.0528;5.5734,-5.942,-3.5586;1.2657,-7.0081,-3.535;1.765,-5.5084,-4.3879;2.6777,-7.9485,-4.7182;1.0352,-5.0956,-1.9638;-.2507,-7.5267,-4.2517;1.7724,-8.5401,-2.3759;3.5771,-5.9173,-2.2872;4.8033,-5.1469,-4.5183;1.9824,-3.5831,-2.2678;3.524,-4.143,-2.9758;5.0751,-7.1064,-1.3277;3.3807,-2.9624,-4.5928;4.5041,-8.7454,-1.6833;3.912,-6.4407,.169;.6413,-6.0094,-1.9295;6.8488,-8.1651,.2101;2.7434,-8.6158,-2.1878;6.1044,-6.5087,-2.8314;3.1493,-6.0359,-.2989;4.2052,-5.87,-4.8024;/R:/0/N:14,13,1,17,21,16,11,2,12,15,10;4,9,18,5,6,8/E:(3,4,5)(8,9,10);(2,3)(4,5,6)/CRV:6.1,8.1,9.1,10.1;4.1,5.1,6.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="166" startLine="164">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="170" startLine="168">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="179" startLine="172">
                     <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="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">Jul21-2020 13:43:22</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">Jul21-2020 13:43:22</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 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">Jul21-2020 13:43:21</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>
            </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">-6.02978609</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16686216</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">0.04538238</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">0.16686216</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04538238</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29082408</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">0.08797181</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="O"
                                 id="a1"
                                 x3="6.650295"
                                 y3="-7.218458"
                                 z3="-0.206847"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.763471"
                                 y3="-3.372847"
                                 z3="-1.955844"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.346762"
                                 y3="-5.855404"
                                 z3="-3.614013"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.310321"
                                 y3="-7.022673"
                                 z3="-3.612623"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.824807"
                                 y3="-5.502959"
                                 z3="-4.431858"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.716875"
                                 y3="-7.968789"
                                 z3="-4.743065"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.105996"
                                 y3="-5.104856"
                                 z3="-2.035686"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.219972"
                                 y3="-7.524998"
                                 z3="-4.339723"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.739904"
                                 y3="-8.528267"
                                 z3="-2.370956"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.487482"
                                 y3="-5.909576"
                                 z3="-2.240862"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.851089"
                                 y3="-5.347071"
                                 z3="-4.276102"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.946556"
                                 y3="-3.542337"
                                 z3="-2.290686"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.512976"
                                 y3="-4.125599"
                                 z3="-2.949841"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.022102"
                                 y3="-7.067374"
                                 z3="-1.36881"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.498744"
                                 y3="-2.992447"
                                 z3="-4.560923"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.474755"
                                 y3="-8.70511"
                                 z3="-1.687084"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.003051"
                                 y3="-6.421234"
                                 z3="0.230285"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.679765"
                                 y3="-6.005634"
                                 z3="-2.009378"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.902359"
                                 y3="-8.118039"
                                 z3="0.033757"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.703171"
                                 y3="-8.605148"
                                 z3="-2.170938"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.934705"
                                 y3="-6.44116"
                                 z3="-2.924901"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.209378"
                                 y3="-6.000507"
                                 z3="-0.168941"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.233665"
                                 y3="-6.076941"
                                 z3="-4.511566"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.6503,-7.2185,-.2068;4.7635,-3.3728,-1.9558;5.3468,-5.8554,-3.614;1.3103,-7.0227,-3.6126;1.8248,-5.503,-4.4319;2.7169,-7.9688,-4.7431;1.106,-5.1049,-2.0357;-.22,-7.525,-4.3397;1.7399,-8.5283,-2.371;3.4875,-5.9096,-2.2409;4.8511,-5.3471,-4.2761;1.9466,-3.5423,-2.2907;3.513,-4.1256,-2.9498;5.0221,-7.0674,-1.3688;3.4987,-2.9924,-4.5609;4.4748,-8.7051,-1.6871;4.0031,-6.4212,.2303;.6798,-6.0056,-2.0094;6.9024,-8.118,.0338;2.7032,-8.6051,-2.1709;5.9347,-6.4412,-2.9249;3.2094,-6.0005,-.1689;4.2337,-6.0769,-4.5116;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.01495046</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.24614539</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">0.06630856</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">0.24614539</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06630856</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13058217</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">0.03801728</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="O"
                                 id="a1"
                                 x3="6.645251"
                                 y3="-7.265051"
                                 z3="-0.159719"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.760681"
                                 y3="-3.323241"
                                 z3="-2.010828"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.477344"
                                 y3="-5.906404"
                                 z3="-3.57776"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.307129"
                                 y3="-7.02489"
                                 z3="-3.613654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.797843"
                                 y3="-5.493093"
                                 z3="-4.426739"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.707922"
                                 y3="-7.944463"
                                 z3="-4.75752"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.098284"
                                 y3="-5.122435"
                                 z3="-2.015141"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.227819"
                                 y3="-7.534301"
                                 z3="-4.333295"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.748788"
                                 y3="-8.537589"
                                 z3="-2.382414"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.529891"
                                 y3="-5.888919"
                                 z3="-2.234125"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.797069"
                                 y3="-5.282317"
                                 z3="-4.370319"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.937235"
                                 y3="-3.554463"
                                 z3="-2.264888"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.497585"
                                 y3="-4.098781"
                                 z3="-2.975325"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.039966"
                                 y3="-7.084328"
                                 z3="-1.342905"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.426542"
                                 y3="-2.969891"
                                 z3="-4.575032"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.469743"
                                 y3="-8.711692"
                                 z3="-1.662478"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.998904"
                                 y3="-6.407621"
                                 z3="0.227858"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.679545"
                                 y3="-6.026897"
                                 z3="-1.993966"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.87461"
                                 y3="-8.174473"
                                 z3="0.0873"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.709018"
                                 y3="-8.612337"
                                 z3="-2.180475"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.018177"
                                 y3="-6.506029"
                                 z3="-2.862949"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.225747"
                                 y3="-5.969558"
                                 z3="-0.192659"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1788"
                                 y3="-6.018655"
                                 z3="-4.589567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.6453,-7.2651,-.1597;4.7607,-3.3232,-2.0108;5.4773,-5.9064,-3.5778;1.3071,-7.0249,-3.6137;1.7978,-5.4931,-4.4267;2.7079,-7.9445,-4.7575;1.0983,-5.1224,-2.0151;-.2278,-7.5343,-4.3333;1.7488,-8.5376,-2.3824;3.5299,-5.8889,-2.2341;4.7971,-5.2823,-4.3703;1.9372,-3.5545,-2.2649;3.4976,-4.0988,-2.9753;5.04,-7.0843,-1.3429;3.4265,-2.9699,-4.575;4.4697,-8.7117,-1.6625;3.9989,-6.4076,.2279;.6795,-6.0269,-1.994;6.8746,-8.1745,.0873;2.709,-8.6123,-2.1805;6.0182,-6.506,-2.8629;3.2257,-5.9696,-.1927;4.1788,-6.0187,-4.5896;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.05620796</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13466617</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">0.04283285</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">0.13466617</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04283285</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02844197</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">0.01071015</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="O"
                                 id="a1"
                                 x3="6.631006"
                                 y3="-7.256009"
                                 z3="-0.163273"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.78414"
                                 y3="-3.326456"
                                 z3="-2.019137"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.480126"
                                 y3="-5.90219"
                                 z3="-3.588536"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.317458"
                                 y3="-7.031263"
                                 z3="-3.621907"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.807904"
                                 y3="-5.488394"
                                 z3="-4.426809"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.711304"
                                 y3="-7.926942"
                                 z3="-4.743327"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.091726"
                                 y3="-5.136356"
                                 z3="-2.005371"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.220584"
                                 y3="-7.542722"
                                 z3="-4.350318"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.748654"
                                 y3="-8.553013"
                                 z3="-2.382198"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.539103"
                                 y3="-5.894713"
                                 z3="-2.226572"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.781177"
                                 y3="-5.284591"
                                 z3="-4.395215"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.948964"
                                 y3="-3.548556"
                                 z3="-2.246417"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.50434"
                                 y3="-4.090086"
                                 z3="-2.980565"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.035589"
                                 y3="-7.079666"
                                 z3="-1.342528"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.430381"
                                 y3="-2.974392"
                                 z3="-4.549343"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.469691"
                                 y3="-8.702067"
                                 z3="-1.654827"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.000361"
                                 y3="-6.395605"
                                 z3="0.225478"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.67521"
                                 y3="-6.041752"
                                 z3="-1.992582"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.855411"
                                 y3="-8.174668"
                                 z3="0.085515"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.707094"
                                 y3="-8.619904"
                                 z3="-2.176802"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.018937"
                                 y3="-6.515778"
                                 z3="-2.849747"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.229907"
                                 y3="-5.955014"
                                 z3="-0.197387"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.150358"
                                 y3="-6.017292"
                                 z3="-4.604737"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.631,-7.256,-.1633;4.7841,-3.3265,-2.0191;5.4801,-5.9022,-3.5885;1.3175,-7.0313,-3.6219;1.8079,-5.4884,-4.4268;2.7113,-7.9269,-4.7433;1.0917,-5.1364,-2.0054;-.2206,-7.5427,-4.3503;1.7487,-8.553,-2.3822;3.5391,-5.8947,-2.2266;4.7812,-5.2846,-4.3952;1.949,-3.5486,-2.2464;3.5043,-4.0901,-2.9806;5.0356,-7.0797,-1.3425;3.4304,-2.9744,-4.5493;4.4697,-8.7021,-1.6548;4.0004,-6.3956,.2255;.6752,-6.0418,-1.9926;6.8554,-8.1747,.0855;2.7071,-8.6199,-2.1768;6.0189,-6.5158,-2.8497;3.2299,-5.955,-.1974;4.1504,-6.0173,-4.6047;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.06963109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12105148</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">0.03880503</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">0.12105148</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03880503</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05909283</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">0.02028057</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="O"
                                 id="a1"
                                 x3="6.604128"
                                 y3="-7.231377"
                                 z3="-0.172138"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.816658"
                                 y3="-3.331768"
                                 z3="-2.026413"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.461593"
                                 y3="-5.920364"
                                 z3="-3.623829"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.34451"
                                 y3="-7.04318"
                                 z3="-3.639761"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.831199"
                                 y3="-5.477549"
                                 z3="-4.424685"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.714312"
                                 y3="-7.903169"
                                 z3="-4.709145"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.097577"
                                 y3="-5.15743"
                                 z3="-1.997142"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.196854"
                                 y3="-7.552089"
                                 z3="-4.384028"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.742645"
                                 y3="-8.586045"
                                 z3="-2.381691"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.559397"
                                 y3="-5.908452"
                                 z3="-2.211891"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.75995"
                                 y3="-5.278195"
                                 z3="-4.434699"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.967381"
                                 y3="-3.54943"
                                 z3="-2.207819"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.512844"
                                 y3="-4.07148"
                                 z3="-2.985064"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="5.025375"
                                 y3="-7.06989"
                                 z3="-1.347586"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.431912"
                                 y3="-2.978551"
                                 z3="-4.490251"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.465053"
                                 y3="-8.693852"
                                 z3="-1.639818"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.005282"
                                 y3="-6.369197"
                                 z3="0.221624"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.679104"
                                 y3="-6.059467"
                                 z3="-1.994847"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.816958"
                                 y3="-8.153951"
                                 z3="0.081252"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.698315"
                                 y3="-8.641657"
                                 z3="-2.167085"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.008796"
                                 y3="-6.547468"
                                 z3="-2.841827"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.237946"
                                 y3="-5.925989"
                                 z3="-0.20257"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.114174"
                                 y3="-6.006877"
                                 z3="-4.627189"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.6041,-7.2314,-.1721;4.8167,-3.3318,-2.0264;5.4616,-5.9204,-3.6238;1.3445,-7.0432,-3.6398;1.8312,-5.4775,-4.4247;2.7143,-7.9032,-4.7091;1.0976,-5.1574,-1.9971;-.1969,-7.5521,-4.384;1.7426,-8.586,-2.3817;3.5594,-5.9085,-2.2119;4.7599,-5.2782,-4.4347;1.9674,-3.5494,-2.2078;3.5128,-4.0715,-2.9851;5.0254,-7.0699,-1.3476;3.4319,-2.9786,-4.4903;4.4651,-8.6939,-1.6398;4.0053,-6.3692,.2216;.6791,-6.0595,-1.9948;6.817,-8.154,.0813;2.6983,-8.6417,-2.1671;6.0088,-6.5475,-2.8418;3.2379,-5.926,-.2026;4.1142,-6.0069,-4.6272;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.09036717</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09887138</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">0.03032061</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">0.09887138</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03032061</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17521611</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">0.05753256</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="O"
                                 id="a1"
                                 x3="6.53114"
                                 y3="-7.182934"
                                 z3="-0.15074"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.929965"
                                 y3="-3.405619"
                                 z3="-2.111603"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.531651"
                                 y3="-5.745148"
                                 z3="-3.559529"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.366203"
                                 y3="-7.052953"
                                 z3="-3.675386"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.793182"
                                 y3="-5.433752"
                                 z3="-4.39953"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.703997"
                                 y3="-7.858091"
                                 z3="-4.743665"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.142611"
                                 y3="-5.216147"
                                 z3="-1.964295"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.194808"
                                 y3="-7.562848"
                                 z3="-4.394804"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.754805"
                                 y3="-8.603793"
                                 z3="-2.397619"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.55632"
                                 y3="-5.917705"
                                 z3="-2.237255"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.660056"
                                 y3="-5.442184"
                                 z3="-4.435452"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.062154"
                                 y3="-3.506011"
                                 z3="-2.134886"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.54083"
                                 y3="-4.05818"
                                 z3="-3.025356"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.998557"
                                 y3="-7.034592"
                                 z3="-1.370262"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.465488"
                                 y3="-2.987988"
                                 z3="-4.492007"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.496247"
                                 y3="-8.664136"
                                 z3="-1.708932"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.976754"
                                 y3="-6.399513"
                                 z3="0.226611"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.715424"
                                 y3="-6.11321"
                                 z3="-1.982833"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.746229"
                                 y3="-8.12092"
                                 z3="0.089553"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.712227"
                                 y3="-8.648856"
                                 z3="-2.197749"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.041651"
                                 y3="-6.455001"
                                 z3="-2.788442"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.221371"
                                 y3="-5.926059"
                                 z3="-0.185847"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.946204"
                                 y3="-6.121787"
                                 z3="-4.566574"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5311,-7.1829,-.1507;4.93,-3.4056,-2.1116;5.5317,-5.7451,-3.5595;1.3662,-7.053,-3.6754;1.7932,-5.4338,-4.3995;2.704,-7.8581,-4.7437;1.1426,-5.2161,-1.9643;-.1948,-7.5628,-4.3948;1.7548,-8.6038,-2.3976;3.5563,-5.9177,-2.2373;4.6601,-5.4422,-4.4355;2.0622,-3.506,-2.1349;3.5408,-4.0582,-3.0254;4.9986,-7.0346,-1.3703;3.4655,-2.988,-4.492;4.4962,-8.6641,-1.7089;3.9768,-6.3995,.2266;.7154,-6.1132,-1.9828;6.7462,-8.1209,.0896;2.7122,-8.6489,-2.1977;6.0417,-6.455,-2.7884;3.2214,-5.9261,-.1858;3.9462,-6.1218,-4.5666;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.09808125</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07790863</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">0.02523744</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">0.07790863</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02523744</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25029173</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">0.07333910</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="O"
                                 id="a1"
                                 x3="6.501733"
                                 y3="-7.127703"
                                 z3="-0.196279"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.927883"
                                 y3="-3.383353"
                                 z3="-2.05716"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.414571"
                                 y3="-5.995439"
                                 z3="-3.743424"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.427229"
                                 y3="-7.078793"
                                 z3="-3.704734"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.846637"
                                 y3="-5.415721"
                                 z3="-4.372672"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.767194"
                                 y3="-7.83298"
                                 z3="-4.63676"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.099799"
                                 y3="-5.262725"
                                 z3="-1.960707"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.105048"
                                 y3="-7.592302"
                                 z3="-4.496209"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.70582"
                                 y3="-8.65526"
                                 z3="-2.375238"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.591108"
                                 y3="-5.941053"
                                 z3="-2.224011"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.712612"
                                 y3="-5.312166"
                                 z3="-4.46742"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.062707"
                                 y3="-3.572926"
                                 z3="-2.030436"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.535238"
                                 y3="-4.005444"
                                 z3="-2.999727"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.972696"
                                 y3="-7.030911"
                                 z3="-1.411474"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.434785"
                                 y3="-2.92508"
                                 z3="-4.361396"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.446491"
                                 y3="-8.677625"
                                 z3="-1.633616"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.039095"
                                 y3="-6.282738"
                                 z3="0.203948"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.67244"
                                 y3="-6.154469"
                                 z3="-2.011863"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.683468"
                                 y3="-8.061805"
                                 z3="0.091322"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.653507"
                                 y3="-8.687606"
                                 z3="-2.127158"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.992968"
                                 y3="-6.639057"
                                 z3="-2.883229"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.289229"
                                 y3="-5.802209"
                                 z3="-0.206589"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.026096"
                                 y3="-6.020062"
                                 z3="-4.601769"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5017,-7.1277,-.1963;4.9279,-3.3834,-2.0572;5.4146,-5.9954,-3.7434;1.4272,-7.0788,-3.7047;1.8466,-5.4157,-4.3727;2.7672,-7.833,-4.6368;1.0998,-5.2627,-1.9607;-.105,-7.5923,-4.4962;1.7058,-8.6553,-2.3752;3.5911,-5.9411,-2.224;4.7126,-5.3122,-4.4674;2.0627,-3.5729,-2.0304;3.5352,-4.0054,-2.9997;4.9727,-7.0309,-1.4115;3.4348,-2.9251,-4.3614;4.4465,-8.6776,-1.6336;4.0391,-6.2827,.2039;.6724,-6.1545,-2.0119;6.6835,-8.0618,.0913;2.6535,-8.6876,-2.1272;5.993,-6.6391,-2.8832;3.2892,-5.8022,-.2066;4.0261,-6.0201,-4.6018;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.11860976</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05319817</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">0.02009473</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">0.05319817</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02009473</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13631653</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">0.05542943</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="O"
                                 id="a1"
                                 x3="6.518543"
                                 y3="-7.115365"
                                 z3="-0.235486"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.991183"
                                 y3="-3.468017"
                                 z3="-2.077113"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.33021"
                                 y3="-5.959712"
                                 z3="-3.735024"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.458421"
                                 y3="-7.084972"
                                 z3="-3.745822"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.837675"
                                 y3="-5.383596"
                                 z3="-4.344586"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.89349"
                                 y3="-7.802088"
                                 z3="-4.561372"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.982614"
                                 y3="-5.276533"
                                 z3="-2.023574"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.000429"
                                 y3="-7.646212"
                                 z3="-4.632526"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.6539"
                                 y3="-8.629206"
                                 z3="-2.350203"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.579481"
                                 y3="-5.983358"
                                 z3="-2.223946"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.666652"
                                 y3="-5.350138"
                                 z3="-4.499199"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.129047"
                                 y3="-3.618185"
                                 z3="-1.939219"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.550462"
                                 y3="-4.016121"
                                 z3="-2.989152"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.954286"
                                 y3="-7.031614"
                                 z3="-1.42716"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.433056"
                                 y3="-2.882234"
                                 z3="-4.335569"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.401948"
                                 y3="-8.686537"
                                 z3="-1.584476"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.15364"
                                 y3="-6.248567"
                                 z3="0.260925"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.570921"
                                 y3="-6.171142"
                                 z3="-2.096992"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.685225"
                                 y3="-8.041457"
                                 z3="0.062074"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.598361"
                                 y3="-8.66761"
                                 z3="-2.077799"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.969505"
                                 y3="-6.634206"
                                 z3="-2.910725"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.395601"
                                 y3="-5.741846"
                                 z3="-0.096828"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.944465"
                                 y3="-6.01871"
                                 z3="-4.642832"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)9-2(6,7,8)11-12-10-1;2-1(3,4,5)6/h3-4,11H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOO3O1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s11s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5185,-7.1154,-.2355;4.9912,-3.468,-2.0771;5.3302,-5.9597,-3.735;1.4584,-7.085,-3.7458;1.8377,-5.3836,-4.3446;2.8935,-7.8021,-4.5614;.9826,-5.2765,-2.0236;-.0004,-7.6462,-4.6325;1.6539,-8.6292,-2.3502;3.5795,-5.9834,-2.2239;4.6667,-5.3501,-4.4992;2.129,-3.6182,-1.9392;3.5505,-4.0161,-2.9892;4.9543,-7.0316,-1.4272;3.4331,-2.8822,-4.3356;4.4019,-8.6865,-1.5845;4.1536,-6.2486,.2609;.5709,-6.1711,-2.097;6.6852,-8.0415,.0621;2.5984,-8.6676,-2.0778;5.9695,-6.6342,-2.9107;3.3956,-5.7418,-.0968;3.9445,-6.0187,-4.6428;/R:/0/N:14,13,1,17,16,2,12,15,10,21,11,3;4,9,18,5,6,8/E:(3,4)(6,7,8);(2,3)(4,5,6)/CRV:5.1,6.1,7.1,8.1,11.3,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.12889329</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04298093</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">0.01432001</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">0.04298093</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01432001</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25336082</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">0.09696402</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="O"
                                 id="a1"
                                 x3="6.502507"
                                 y3="-7.06769"
                                 z3="-0.295871"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.967657"
                                 y3="-3.57278"
                                 z3="-2.048302"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.441512"
                                 y3="-6.135584"
                                 z3="-3.891105"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.525328"
                                 y3="-7.087171"
                                 z3="-3.855262"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.768465"
                                 y3="-5.310367"
                                 z3="-4.28696"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.035902"
                                 y3="-7.74218"
                                 z3="-4.609138"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.022833"
                                 y3="-5.369179"
                                 z3="-2.052842"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.125082"
                                 y3="-7.661745"
                                 z3="-4.814918"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.570671"
                                 y3="-8.601226"
                                 z3="-2.393565"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.514533"
                                 y3="-6.055818"
                                 z3="-2.240888"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.572495"
                                 y3="-5.450793"
                                 z3="-4.380258"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.14578"
                                 y3="-3.702528"
                                 z3="-1.752082"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.476352"
                                 y3="-4.009823"
                                 z3="-2.928339"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.899543"
                                 y3="-7.011449"
                                 z3="-1.486755"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.337815"
                                 y3="-2.770488"
                                 z3="-4.23095"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.290633"
                                 y3="-8.665835"
                                 z3="-1.455022"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.346897"
                                 y3="-6.047467"
                                 z3="0.242573"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.572294"
                                 y3="-6.233494"
                                 z3="-2.181778"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.617658"
                                 y3="-7.98161"
                                 z3="0.0503"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.500255"
                                 y3="-8.641782"
                                 z3="-2.064699"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.041084"
                                 y3="-6.76524"
                                 z3="-2.938547"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.604075"
                                 y3="-5.488485"
                                 z3="-0.063598"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.818885"
                                 y3="-6.084695"
                                 z3="-4.528599"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)10-2(6,7,8)11-12-9;2-1(3,4,5)6/h6-7,9H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOOO1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5025,-7.0677,-.2959;4.9677,-3.5728,-2.0483;5.4415,-6.1356,-3.8911;1.5253,-7.0872,-3.8553;1.7685,-5.3104,-4.287;3.0359,-7.7422,-4.6091;1.0228,-5.3692,-2.0528;.1251,-7.6617,-4.8149;1.5707,-8.6012,-2.3936;3.5145,-6.0558,-2.2409;4.5725,-5.4508,-4.3803;2.1458,-3.7025,-1.7521;3.4764,-4.0098,-2.9283;4.8995,-7.0114,-1.4868;3.3378,-2.7705,-4.2309;4.2906,-8.6658,-1.455;4.3469,-6.0475,.2426;.5723,-6.2335,-2.1818;6.6177,-7.9816,.0503;2.5003,-8.6418,-2.0647;6.0411,-6.7652,-2.9385;3.6041,-5.4885,-.0636;3.8189,-6.0847,-4.5286;/R:/0/N:13,14,2,12,15,1,17,16,11,10,21,3;4,9,18,5,6,8/E:(3,4,5)(6,7);(2,3)(4,5,6)/CRV:3.1,4.1,5.1,8.1,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.12444617</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04958497</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">0.01346437</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">0.04958497</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01346437</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16645181</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">0.05160716</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="O"
                                 id="a1"
                                 x3="6.516301"
                                 y3="-7.109068"
                                 z3="-0.265514"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.980204"
                                 y3="-3.545919"
                                 z3="-2.114084"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.27506"
                                 y3="-6.017775"
                                 z3="-3.756575"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.503686"
                                 y3="-7.091953"
                                 z3="-3.824393"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.76627"
                                 y3="-5.321802"
                                 z3="-4.278158"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.983821"
                                 y3="-7.761675"
                                 z3="-4.617791"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.052351"
                                 y3="-5.367859"
                                 z3="-2.0107"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.090182"
                                 y3="-7.64821"
                                 z3="-4.760769"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.574918"
                                 y3="-8.625999"
                                 z3="-2.386845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.535424"
                                 y3="-6.060949"
                                 z3="-2.235099"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.664345"
                                 y3="-5.382655"
                                 z3="-4.476381"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.169466"
                                 y3="-3.70735"
                                 z3="-1.82181"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.501951"
                                 y3="-4.016882"
                                 z3="-2.981376"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.898709"
                                 y3="-7.014049"
                                 z3="-1.462534"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.34336"
                                 y3="-2.795528"
                                 z3="-4.288064"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.309274"
                                 y3="-8.682377"
                                 z3="-1.469737"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.297516"
                                 y3="-6.089126"
                                 z3="0.282077"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.592278"
                                 y3="-6.227499"
                                 z3="-2.125659"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.623842"
                                 y3="-8.025522"
                                 z3="0.051602"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.512365"
                                 y3="-8.673274"
                                 z3="-2.07634"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.006089"
                                 y3="-6.692689"
                                 z3="-2.910077"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.542351"
                                 y3="-5.540843"
                                 z3="-0.016871"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.958494"
                                 y3="-6.058425"
                                 z3="-4.661504"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)10-2(6,7,8)11-12-9;2-1(3,4,5)6/h6-7,9H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOOO1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5163,-7.1091,-.2655;4.9802,-3.5459,-2.1141;5.2751,-6.0178,-3.7566;1.5037,-7.092,-3.8244;1.7663,-5.3218,-4.2782;2.9838,-7.7617,-4.6178;1.0524,-5.3679,-2.0107;.0902,-7.6482,-4.7608;1.5749,-8.626,-2.3868;3.5354,-6.0609,-2.2351;4.6643,-5.3827,-4.4764;2.1695,-3.7073,-1.8218;3.502,-4.0169,-2.9814;4.8987,-7.014,-1.4625;3.3434,-2.7955,-4.2881;4.3093,-8.6824,-1.4697;4.2975,-6.0891,.2821;.5923,-6.2275,-2.1257;6.6238,-8.0255,.0516;2.5124,-8.6733,-2.0763;6.0061,-6.6927,-2.9101;3.5424,-5.5408,-.0169;3.9585,-6.0584,-4.6615;/R:/0/N:13,14,2,12,15,1,17,16,11,10,21,3;4,9,18,5,6,8/E:(3,4,5)(6,7);(2,3)(4,5,6)/CRV:3.1,4.1,5.1,8.1,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.13764827</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02061948</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">0.00837187</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">0.02061948</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00837187</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29160391</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">0.06658551</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="O"
                                 id="a1"
                                 x3="6.567653"
                                 y3="-7.15759"
                                 z3="-0.268641"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.049236"
                                 y3="-3.54551"
                                 z3="-2.190589"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.316893"
                                 y3="-5.981295"
                                 z3="-3.767709"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.486892"
                                 y3="-7.047539"
                                 z3="-3.742143"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.732663"
                                 y3="-5.276699"
                                 z3="-4.192018"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.05903"
                                 y3="-7.580342"
                                 z3="-4.468719"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.760747"
                                 y3="-5.38308"
                                 z3="-1.960483"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.192157"
                                 y3="-7.641267"
                                 z3="-4.803894"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.617955"
                                 y3="-8.700779"
                                 z3="-2.458781"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.5480"
                                 y3="-6.040531"
                                 z3="-2.195457"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.647413"
                                 y3="-5.43908"
                                 z3="-4.483299"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.231921"
                                 y3="-3.595736"
                                 z3="-1.859376"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.54355"
                                 y3="-4.009973"
                                 z3="-2.998294"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.919929"
                                 y3="-7.021515"
                                 z3="-1.451537"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.382172"
                                 y3="-2.834689"
                                 z3="-4.343122"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.327104"
                                 y3="-8.695992"
                                 z3="-1.455631"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.273293"
                                 y3="-6.043678"
                                 z3="0.253942"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.408975"
                                 y3="-6.290545"
                                 z3="-2.086493"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.655266"
                                 y3="-8.067322"
                                 z3="0.041335"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.549062"
                                 y3="-8.728421"
                                 z3="-2.126639"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.007219"
                                 y3="-6.721257"
                                 z3="-2.923425"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.487959"
                                 y3="-5.547765"
                                 z3="-0.059319"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.933168"
                                 y3="-6.10682"
                                 z3="-4.666312"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)10-2(6,7,8)11-12-9;2-1(3,4,5)6/h6-7,9H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOOO1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5677,-7.1576,-.2686;5.0492,-3.5455,-2.1906;5.3169,-5.9813,-3.7677;1.4869,-7.0475,-3.7421;1.7327,-5.2767,-4.192;3.059,-7.5803,-4.4687;.7607,-5.3831,-1.9605;.1922,-7.6413,-4.8039;1.618,-8.7008,-2.4588;3.548,-6.0405,-2.1955;4.6474,-5.4391,-4.4833;2.2319,-3.5957,-1.8594;3.5436,-4.01,-2.9983;4.9199,-7.0215,-1.4515;3.3822,-2.8347,-4.3431;4.3271,-8.696,-1.4556;4.2733,-6.0437,.2539;.409,-6.2905,-2.0865;6.6553,-8.0673,.0413;2.5491,-8.7284,-2.1266;6.0072,-6.7213,-2.9234;3.488,-5.5478,-.0593;3.9332,-6.1068,-4.6663;/R:/0/N:13,14,2,12,15,1,17,16,11,10,21,3;4,9,18,5,6,8/E:(3,4,5)(6,7);(2,3)(4,5,6)/CRV:3.1,4.1,5.1,8.1,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.13867754</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03024990</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">0.01061726</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">0.03024990</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01061726</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06731536</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">0.01921450</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="O"
                                 id="a1"
                                 x3="6.556624"
                                 y3="-7.155101"
                                 z3="-0.247098"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.047544"
                                 y3="-3.541225"
                                 z3="-2.208814"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.334066"
                                 y3="-5.964147"
                                 z3="-3.764935"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.480501"
                                 y3="-7.05003"
                                 z3="-3.750589"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.726551"
                                 y3="-5.275674"
                                 z3="-4.186861"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.020861"
                                 y3="-7.595397"
                                 z3="-4.536034"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.823131"
                                 y3="-5.386787"
                                 z3="-1.943534"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.148208"
                                 y3="-7.618989"
                                 z3="-4.777894"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.628554"
                                 y3="-8.715935"
                                 z3="-2.485756"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.543582"
                                 y3="-6.039169"
                                 z3="-2.19236"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.649966"
                                 y3="-5.442554"
                                 z3="-4.48309"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.231131"
                                 y3="-3.585628"
                                 z3="-1.867399"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.537829"
                                 y3="-4.007998"
                                 z3="-3.007928"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.914452"
                                 y3="-7.015945"
                                 z3="-1.445034"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.368751"
                                 y3="-2.837888"
                                 z3="-4.357351"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.332267"
                                 y3="-8.694039"
                                 z3="-1.460611"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.257758"
                                 y3="-6.041611"
                                 z3="0.261219"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.464739"
                                 y3="-6.293421"
                                 z3="-2.05375"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.638482"
                                 y3="-8.066904"
                                 z3="0.060818"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.559676"
                                 y3="-8.74043"
                                 z3="-2.153163"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.01622"
                                 y3="-6.706134"
                                 z3="-2.904886"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.469018"
                                 y3="-5.552223"
                                 z3="-0.052818"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.948343"
                                 y3="-6.130199"
                                 z3="-4.648734"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.H2O2.4H2O.8O/c;;;1-3-2;;;;;;;;;;;;/h;;;1H;4*1H2;;;;;;;;/q;+2;+3;-1;;;;;;;;;;;;/p-4/rH4Mo2O9.H2MoO5/c3-1(4,5)10-2(6,7,8)11-12-9;2-1(3,4,5)6/h6-7,9H;2-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11,21,3;1;18;9;17;2;5;6;8;10;12;15;16/CRV:;;;2-1,3.2;;;;;;;;;;;;/rA:23nOO1H2MoO1O1HO1OOOO1MoMoO1O1OOHHOHH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s3s14;s17;s11;/rC:6.5566,-7.1551,-.2471;5.0475,-3.5412,-2.2088;5.3341,-5.9641,-3.7649;1.4805,-7.05,-3.7506;1.7266,-5.2757,-4.1869;3.0209,-7.5954,-4.536;.8231,-5.3868,-1.9435;.1482,-7.619,-4.7779;1.6286,-8.7159,-2.4858;3.5436,-6.0392,-2.1924;4.65,-5.4426,-4.4831;2.2311,-3.5856,-1.8674;3.5378,-4.008,-3.0079;4.9145,-7.0159,-1.445;3.3688,-2.8379,-4.3574;4.3323,-8.694,-1.4606;4.2578,-6.0416,.2612;.4647,-6.2934,-2.0537;6.6385,-8.0669,.0608;2.5597,-8.7404,-2.1532;6.0162,-6.7061,-2.9049;3.469,-5.5522,-.0528;3.9483,-6.1302,-4.6487;/R:/0/N:13,14,2,12,15,1,17,16,11,10,21,3;4,9,18,5,6,8/E:(3,4,5)(6,7);(2,3)(4,5,6)/CRV:3.1,4.1,5.1,8.1,12.2;4.1,5.1,6.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.14081981</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03219547</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">0.01014397</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">0.03219547</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01014397</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10419286</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">0.03200307</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="O"
                                 id="a1"
                                 x3="6.533325"
                                 y3="-7.143339"
                                 z3="-0.205564"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.057549"
                                 y3="-3.555699"
                                 z3="-2.260533"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.310199"
                                 y3="-5.967471"
                                 z3="-3.773995"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.485022"
                                 y3="-7.043755"
                                 z3="-3.768072"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.707636"
                                 y3="-5.259451"
                                 z3="-4.167066"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.988225"
                                 y3="-7.570864"
                                 z3="-4.640227"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.921072"
                                 y3="-5.398318"
                                 z3="-1.924012"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.104204"
                                 y3="-7.583624"
                                 z3="-4.745403"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.658345"
                                 y3="-8.730216"
                                 z3="-2.536058"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.529505"
                                 y3="-6.046501"
                                 z3="-2.196745"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.633675"
                                 y3="-5.467391"
                                 z3="-4.487181"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.251204"
                                 y3="-3.570013"
                                 z3="-1.85859"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.52523"
                                 y3="-4.004757"
                                 z3="-3.03095"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.901104"
                                 y3="-7.003443"
                                 z3="-1.434212"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.338048"
                                 y3="-2.836047"
                                 z3="-4.375061"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.349476"
                                 y3="-8.687934"
                                 z3="-1.464357"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.23955"
                                 y3="-6.038257"
                                 z3="0.280243"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.5632"
                                 y3="-6.308118"
                                 z3="-2.005088"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.597769"
                                 y3="-8.063808"
                                 z3="0.105694"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.586494"
                                 y3="-8.752028"
                                 z3="-2.199864"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.018365"
                                 y3="-6.673635"
                                 z3="-2.872035"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.444117"
                                 y3="-5.559182"
                                 z3="-0.031479"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.954943"
                                 y3="-6.193575"
                                 z3="-4.616048"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoO1O1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5333,-7.1433,-.2056;5.0575,-3.5557,-2.2605;5.3102,-5.9675,-3.774;1.485,-7.0438,-3.7681;1.7076,-5.2595,-4.1671;2.9882,-7.5709,-4.6402;.9211,-5.3983,-1.924;.1042,-7.5836,-4.7454;1.6583,-8.7302,-2.5361;3.5295,-6.0465,-2.1967;4.6337,-5.4674,-4.4872;2.2512,-3.57,-1.8586;3.5252,-4.0048,-3.0309;4.9011,-7.0034,-1.4342;3.338,-2.836,-4.3751;4.3495,-8.6879,-1.4644;4.2396,-6.0383,.2802;.5632,-6.3081,-2.0051;6.5978,-8.0638,.1057;2.5865,-8.752,-2.1999;6.0184,-6.6736,-2.872;3.4441,-5.5592,-.0315;3.9549,-6.1936,-4.616;/R:/0/N:13,14,2,12,15,1,17,16,21,10;4,9,18,5,6,8;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.14437119</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02747774</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">0.00818836</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">0.02747774</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00818836</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16277956</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">0.05209536</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="O"
                                 id="a1"
                                 x3="6.516711"
                                 y3="-7.152196"
                                 z3="-0.144304"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.008569"
                                 y3="-3.588784"
                                 z3="-2.28252"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.33273"
                                 y3="-5.958447"
                                 z3="-3.812755"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.481662"
                                 y3="-7.041557"
                                 z3="-3.808279"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.685044"
                                 y3="-5.241372"
                                 z3="-4.125138"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.921613"
                                 y3="-7.579376"
                                 z3="-4.787511"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.083851"
                                 y3="-5.426283"
                                 z3="-1.922556"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.035677"
                                 y3="-7.530733"
                                 z3="-4.707296"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.663393"
                                 y3="-8.74067"
                                 z3="-2.601609"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.492448"
                                 y3="-6.10723"
                                 z3="-2.186195"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.656114"
                                 y3="-5.437692"
                                 z3="-4.503447"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.210323"
                                 y3="-3.58921"
                                 z3="-1.85523"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.464957"
                                 y3="-4.020097"
                                 z3="-3.045338"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.882406"
                                 y3="-7.001774"
                                 z3="-1.421902"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.25754"
                                 y3="-2.825294"
                                 z3="-4.355726"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.333541"
                                 y3="-8.68673"
                                 z3="-1.413264"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.301373"
                                 y3="-5.967272"
                                 z3="0.29868"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.719686"
                                 y3="-6.334502"
                                 z3="-1.946133"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.509664"
                                 y3="-8.068306"
                                 z3="0.195789"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.582542"
                                 y3="-8.757742"
                                 z3="-2.240651"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.037239"
                                 y3="-6.697053"
                                 z3="-2.8220"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.498202"
                                 y3="-5.4943"
                                 z3="0.000486"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.022975"
                                 y3="-6.210805"
                                 z3="-4.719705"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoO1O1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5167,-7.1522,-.1443;5.0086,-3.5888,-2.2825;5.3327,-5.9584,-3.8128;1.4817,-7.0416,-3.8083;1.685,-5.2414,-4.1251;2.9216,-7.5794,-4.7875;1.0839,-5.4263,-1.9226;.0357,-7.5307,-4.7073;1.6634,-8.7407,-2.6016;3.4924,-6.1072,-2.1862;4.6561,-5.4377,-4.5034;2.2103,-3.5892,-1.8552;3.465,-4.0201,-3.0453;4.8824,-7.0018,-1.4219;3.2575,-2.8253,-4.3557;4.3335,-8.6867,-1.4133;4.3014,-5.9673,.2987;.7197,-6.3345,-1.9461;6.5097,-8.0683,.1958;2.5825,-8.7577,-2.2407;6.0372,-6.6971,-2.822;3.4982,-5.4943,.0005;4.023,-6.2108,-4.7197;/R:/0/N:13,14,2,12,15,1,17,16,21,10;4,9,18,5,6,8;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.14704676</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02579373</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">0.00896235</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">0.02579373</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00896235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08404641</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">0.03150238</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="O"
                                 id="a1"
                                 x3="6.546975"
                                 y3="-7.204187"
                                 z3="-0.122873"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.021581"
                                 y3="-3.58728"
                                 z3="-2.346347"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.248683"
                                 y3="-5.940627"
                                 z3="-3.81892"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.504921"
                                 y3="-7.028958"
                                 z3="-3.825773"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.702203"
                                 y3="-5.22092"
                                 z3="-4.101771"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.940766"
                                 y3="-7.553386"
                                 z3="-4.829778"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.05362"
                                 y3="-5.464682"
                                 z3="-1.919615"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.058083"
                                 y3="-7.502125"
                                 z3="-4.733815"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.692039"
                                 y3="-8.737418"
                                 z3="-2.655192"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.493483"
                                 y3="-6.089735"
                                 z3="-2.159732"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.608856"
                                 y3="-5.476345"
                                 z3="-4.490589"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.237373"
                                 y3="-3.563618"
                                 z3="-1.825145"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.446621"
                                 y3="-3.999749"
                                 z3="-3.064166"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.902708"
                                 y3="-6.990801"
                                 z3="-1.403374"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.224166"
                                 y3="-2.815846"
                                 z3="-4.371012"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.343254"
                                 y3="-8.66926"
                                 z3="-1.389798"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.33315"
                                 y3="-5.926268"
                                 z3="0.300041"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.727138"
                                 y3="-6.388356"
                                 z3="-1.946223"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.473202"
                                 y3="-8.115782"
                                 z3="0.237606"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.599478"
                                 y3="-8.74841"
                                 z3="-2.268265"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.013501"
                                 y3="-6.693093"
                                 z3="-2.817003"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.532829"
                                 y3="-5.454279"
                                 z3="-0.010937"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.993627"
                                 y3="-6.286302"
                                 z3="-4.643922"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoO1O1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.547,-7.2042,-.1229;5.0216,-3.5873,-2.3463;5.2487,-5.9406,-3.8189;1.5049,-7.029,-3.8258;1.7022,-5.2209,-4.1018;2.9408,-7.5534,-4.8298;1.0536,-5.4647,-1.9196;.0581,-7.5021,-4.7338;1.692,-8.7374,-2.6552;3.4935,-6.0897,-2.1597;4.6089,-5.4763,-4.4906;2.2374,-3.5636,-1.8251;3.4466,-3.9997,-3.0642;4.9027,-6.9908,-1.4034;3.2242,-2.8158,-4.371;4.3433,-8.6693,-1.3898;4.3331,-5.9263,.3;.7271,-6.3884,-1.9462;6.4732,-8.1158,.2376;2.5995,-8.7484,-2.2683;6.0135,-6.6931,-2.817;3.5328,-5.4543,-.0109;3.9936,-6.2863,-4.6439;/R:/0/N:13,14,2,12,15,1,17,16,21,10;4,9,18,5,6,8;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.14961469</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01976635</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">0.00723243</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">0.01976635</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00723243</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17117026</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">0.05782139</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="O"
                                 id="a1"
                                 x3="6.597443"
                                 y3="-7.279397"
                                 z3="-0.150945"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.03124"
                                 y3="-3.603933"
                                 z3="-2.389523"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.19339"
                                 y3="-5.932619"
                                 z3="-3.82531"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.537764"
                                 y3="-7.040916"
                                 z3="-3.838317"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.735213"
                                 y3="-5.221318"
                                 z3="-4.064324"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.036058"
                                 y3="-7.506735"
                                 z3="-4.773747"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.886917"
                                 y3="-5.515928"
                                 z3="-1.958418"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.159546"
                                 y3="-7.508328"
                                 z3="-4.850847"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.699125"
                                 y3="-8.762766"
                                 z3="-2.705787"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.487329"
                                 y3="-6.072189"
                                 z3="-2.092749"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.533877"
                                 y3="-5.475093"
                                 z3="-4.507456"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.263738"
                                 y3="-3.487661"
                                 z3="-1.781108"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.420521"
                                 y3="-3.987634"
                                 z3="-3.0486"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.912812"
                                 y3="-7.001917"
                                 z3="-1.383014"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.195498"
                                 y3="-2.809403"
                                 z3="-4.356106"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.302542"
                                 y3="-8.664483"
                                 z3="-1.314337"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.479548"
                                 y3="-5.854196"
                                 z3="0.301721"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.602236"
                                 y3="-6.452952"
                                 z3="-2.015897"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.450639"
                                 y3="-8.154938"
                                 z3="0.270388"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.580501"
                                 y3="-8.752002"
                                 z3="-2.265404"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.978598"
                                 y3="-6.753257"
                                 z3="-2.825931"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.703999"
                                 y3="-5.339927"
                                 z3="-0.005888"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.909723"
                                 y3="-6.279836"
                                 z3="-4.625001"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoO1O1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5974,-7.2794,-.1509;5.0312,-3.6039,-2.3895;5.1934,-5.9326,-3.8253;1.5378,-7.0409,-3.8383;1.7352,-5.2213,-4.0643;3.0361,-7.5067,-4.7737;.8869,-5.5159,-1.9584;.1595,-7.5083,-4.8508;1.6991,-8.7628,-2.7058;3.4873,-6.0722,-2.0927;4.5339,-5.4751,-4.5075;2.2637,-3.4877,-1.7811;3.4205,-3.9876,-3.0486;4.9128,-7.0019,-1.383;3.1955,-2.8094,-4.3561;4.3025,-8.6645,-1.3143;4.4795,-5.8542,.3017;.6022,-6.453,-2.0159;6.4506,-8.1549,.2704;2.5805,-8.752,-2.2654;5.9786,-6.7533,-2.8259;3.704,-5.3399,-.0059;3.9097,-6.2798,-4.625;/R:/0/N:13,14,2,12,15,1,17,16,21,10;4,9,18,5,6,8;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15183471</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02542362</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">0.00805234</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">0.02542362</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00805234</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15700176</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">0.05780724</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="O"
                                 id="a1"
                                 x3="6.626849"
                                 y3="-7.382956"
                                 z3="-0.191728"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.978998"
                                 y3="-3.593441"
                                 z3="-2.34202"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.217267"
                                 y3="-5.871569"
                                 z3="-3.870457"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.551469"
                                 y3="-7.077952"
                                 z3="-3.791806"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.813052"
                                 y3="-5.260141"
                                 z3="-4.04564"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.095033"
                                 y3="-7.571512"
                                 z3="-4.630617"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.731146"
                                 y3="-5.494035"
                                 z3="-2.028202"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.238126"
                                 y3="-7.532107"
                                 z3="-4.893435"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.647844"
                                 y3="-8.77566"
                                 z3="-2.64877"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.490069"
                                 y3="-6.078305"
                                 z3="-2.086362"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.564666"
                                 y3="-5.406547"
                                 z3="-4.493806"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.199271"
                                 y3="-3.500954"
                                 z3="-1.770768"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.376694"
                                 y3="-3.971992"
                                 z3="-3.034905"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.936617"
                                 y3="-7.023495"
                                 z3="-1.412183"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.166241"
                                 y3="-2.770781"
                                 z3="-4.325396"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.29652"
                                 y3="-8.676985"
                                 z3="-1.308316"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.59807"
                                 y3="-5.823024"
                                 z3="0.24778"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.467501"
                                 y3="-6.438705"
                                 z3="-2.076055"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.390841"
                                 y3="-8.201575"
                                 z3="0.297963"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.52068"
                                 y3="-8.758922"
                                 z3="-2.196965"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="5.991978"
                                 y3="-6.79062"
                                 z3="-2.84832"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.861001"
                                 y3="-5.264055"
                                 z3="-0.077094"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.938324"
                                 y3="-6.192095"
                                 z3="-4.6795"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.6268,-7.383,-.1917;4.979,-3.5934,-2.342;5.2173,-5.8716,-3.8705;1.5515,-7.078,-3.7918;1.8131,-5.2601,-4.0456;3.095,-7.5715,-4.6306;.7311,-5.494,-2.0282;.2381,-7.5321,-4.8934;1.6478,-8.7757,-2.6488;3.4901,-6.0783,-2.0864;4.5647,-5.4065,-4.4938;2.1993,-3.501,-1.7708;3.3767,-3.972,-3.0349;4.9366,-7.0235,-1.4122;3.1662,-2.7708,-4.3254;4.2965,-8.677,-1.3083;4.5981,-5.823,.2478;.4675,-6.4387,-2.0761;6.3908,-8.2016,.298;2.5207,-8.7589,-2.197;5.992,-6.7906,-2.8483;3.861,-5.2641,-.0771;3.9383,-6.1921,-4.6795;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15459625</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02074377</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">0.00645892</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">0.02074377</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00645892</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09035103</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">0.03466225</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="O"
                                 id="a1"
                                 x3="6.62899"
                                 y3="-7.444312"
                                 z3="-0.171068"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.941059"
                                 y3="-3.633087"
                                 z3="-2.381342"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.255096"
                                 y3="-5.811224"
                                 z3="-3.879552"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.542049"
                                 y3="-7.0694"
                                 z3="-3.799537"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.805618"
                                 y3="-5.239046"
                                 z3="-4.000849"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.066622"
                                 y3="-7.512199"
                                 z3="-4.701205"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.752669"
                                 y3="-5.515656"
                                 z3="-1.996777"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.203474"
                                 y3="-7.483801"
                                 z3="-4.878984"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.655368"
                                 y3="-8.780245"
                                 z3="-2.699175"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.479707"
                                 y3="-6.1198"
                                 z3="-2.070048"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.570874"
                                 y3="-5.410695"
                                 z3="-4.51076"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.18068"
                                 y3="-3.524752"
                                 z3="-1.771351"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.329091"
                                 y3="-3.99196"
                                 z3="-3.058608"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.93786"
                                 y3="-7.033431"
                                 z3="-1.410038"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.11542"
                                 y3="-2.768785"
                                 z3="-4.342043"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.30151"
                                 y3="-8.695317"
                                 z3="-1.293147"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.651452"
                                 y3="-5.780514"
                                 z3="0.22387"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.499611"
                                 y3="-6.460916"
                                 z3="-2.042502"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.31291"
                                 y3="-8.176723"
                                 z3="0.388314"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.519814"
                                 y3="-8.758386"
                                 z3="-2.224271"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.041779"
                                 y3="-6.799598"
                                 z3="-2.804323"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.920771"
                                 y3="-5.216107"
                                 z3="-0.106692"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.985832"
                                 y3="-6.231476"
                                 z3="-4.676515"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.629,-7.4443,-.1711;4.9411,-3.6331,-2.3813;5.2551,-5.8112,-3.8796;1.542,-7.0694,-3.7995;1.8056,-5.239,-4.0008;3.0666,-7.5122,-4.7012;.7527,-5.5157,-1.9968;.2035,-7.4838,-4.879;1.6554,-8.7802,-2.6992;3.4797,-6.1198,-2.07;4.5709,-5.4107,-4.5108;2.1807,-3.5248,-1.7714;3.3291,-3.992,-3.0586;4.9379,-7.0334,-1.41;3.1154,-2.7688,-4.342;4.3015,-8.6953,-1.2931;4.6515,-5.7805,.2239;.4996,-6.4609,-2.0425;6.3129,-8.1767,.3883;2.5198,-8.7584,-2.2243;6.0418,-6.7996,-2.8043;3.9208,-5.2161,-.1067;3.9858,-6.2315,-4.6765;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15688454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01645200</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">0.00467018</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">0.01645200</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00467018</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15251854</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">0.04207735</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="O"
                                 id="a1"
                                 x3="6.601196"
                                 y3="-7.449902"
                                 z3="-0.139064"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.935966"
                                 y3="-3.711816"
                                 z3="-2.384954"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.209653"
                                 y3="-5.811842"
                                 z3="-3.909076"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.551764"
                                 y3="-7.067473"
                                 z3="-3.813422"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.824754"
                                 y3="-5.226615"
                                 z3="-3.997209"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.023024"
                                 y3="-7.512252"
                                 z3="-4.791543"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.905187"
                                 y3="-5.519106"
                                 z3="-1.942025"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.155197"
                                 y3="-7.452554"
                                 z3="-4.826252"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.686461"
                                 y3="-8.768915"
                                 z3="-2.718826"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.464725"
                                 y3="-6.166088"
                                 z3="-2.086431"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.554182"
                                 y3="-5.420263"
                                 z3="-4.54612"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.190898"
                                 y3="-3.542434"
                                 z3="-1.755373"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.312331"
                                 y3="-4.013089"
                                 z3="-3.066717"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.93335"
                                 y3="-7.039147"
                                 z3="-1.411721"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.128817"
                                 y3="-2.751168"
                                 z3="-4.31701"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.34595"
                                 y3="-8.723059"
                                 z3="-1.316792"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.604222"
                                 y3="-5.783107"
                                 z3="0.201503"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.605852"
                                 y3="-6.449989"
                                 z3="-2.010442"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.238393"
                                 y3="-8.086195"
                                 z3="0.503938"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.549791"
                                 y3="-8.753193"
                                 z3="-2.239394"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.071505"
                                 y3="-6.758968"
                                 z3="-2.773219"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.867313"
                                 y3="-5.234187"
                                 z3="-0.141563"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.937728"
                                 y3="-6.216066"
                                 z3="-4.724891"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.6012,-7.4499,-.1391;4.936,-3.7118,-2.385;5.2097,-5.8118,-3.9091;1.5518,-7.0675,-3.8134;1.8248,-5.2266,-3.9972;3.023,-7.5123,-4.7915;.9052,-5.5191,-1.942;.1552,-7.4526,-4.8263;1.6865,-8.7689,-2.7188;3.4647,-6.1661,-2.0864;4.5542,-5.4203,-4.5461;2.1909,-3.5424,-1.7554;3.3123,-4.0131,-3.0667;4.9333,-7.0391,-1.4117;3.1288,-2.7512,-4.317;4.346,-8.7231,-1.3168;4.6042,-5.7831,.2015;.6059,-6.45,-2.0104;6.2384,-8.0862,.5039;2.5498,-8.7532,-2.2394;6.0715,-6.759,-2.7732;3.8673,-5.2342,-.1416;3.9377,-6.2161,-4.7249;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15772582</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01737951</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">0.00522305</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">0.01737951</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00522305</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19953967</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">0.05593999</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="O"
                                 id="a1"
                                 x3="6.543315"
                                 y3="-7.469745"
                                 z3="-0.117588"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.915821"
                                 y3="-3.788488"
                                 z3="-2.384555"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.275014"
                                 y3="-5.792866"
                                 z3="-3.933267"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.524021"
                                 y3="-7.068981"
                                 z3="-3.80941"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.828455"
                                 y3="-5.215322"
                                 z3="-4.016653"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.941998"
                                 y3="-7.520223"
                                 z3="-4.850192"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.054094"
                                 y3="-5.536502"
                                 z3="-1.848997"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.075534"
                                 y3="-7.443601"
                                 z3="-4.753144"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.695572"
                                 y3="-8.743282"
                                 z3="-2.70901"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.480069"
                                 y3="-6.218831"
                                 z3="-2.172386"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.565334"
                                 y3="-5.389689"
                                 z3="-4.601416"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.198334"
                                 y3="-3.589169"
                                 z3="-1.727103"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.28596"
                                 y3="-4.033131"
                                 z3="-3.085707"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.941948"
                                 y3="-7.068357"
                                 z3="-1.443379"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.131342"
                                 y3="-2.712607"
                                 z3="-4.274819"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.394278"
                                 y3="-8.768866"
                                 z3="-1.397479"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.558434"
                                 y3="-5.840325"
                                 z3="0.147959"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.657322"
                                 y3="-6.424239"
                                 z3="-1.995686"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.133435"
                                 y3="-7.886655"
                                 z3="0.67178"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.561984"
                                 y3="-8.731279"
                                 z3="-2.234857"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.157689"
                                 y3="-6.735811"
                                 z3="-2.741809"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.829175"
                                 y3="-5.288578"
                                 z3="-0.207693"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.94913"
                                 y3="-6.19088"
                                 z3="-4.72119"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5433,-7.4697,-.1176;4.9158,-3.7885,-2.3846;5.275,-5.7929,-3.9333;1.524,-7.069,-3.8094;1.8285,-5.2153,-4.0167;2.942,-7.5202,-4.8502;1.0541,-5.5365,-1.849;.0755,-7.4436,-4.7531;1.6956,-8.7433,-2.709;3.4801,-6.2188,-2.1724;4.5653,-5.3897,-4.6014;2.1983,-3.5892,-1.7271;3.286,-4.0331,-3.0857;4.9419,-7.0684,-1.4434;3.1313,-2.7126,-4.2748;4.3943,-8.7689,-1.3975;4.5584,-5.8403,.148;.6573,-6.4242,-1.9957;6.1334,-7.8867,.6718;2.562,-8.7313,-2.2349;6.1577,-6.7358,-2.7418;3.8292,-5.2886,-.2077;3.9491,-6.1909,-4.7212;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15734201</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03797592</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">0.01076006</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">0.03797592</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01076006</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06428466</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">0.01828060</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="O"
                                 id="a1"
                                 x3="6.560685"
                                 y3="-7.469551"
                                 z3="-0.140411"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.919017"
                                 y3="-3.768913"
                                 z3="-2.37021"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.237141"
                                 y3="-5.807099"
                                 z3="-3.934818"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.523303"
                                 y3="-7.067867"
                                 z3="-3.798828"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.827262"
                                 y3="-5.217267"
                                 z3="-4.027785"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.965099"
                                 y3="-7.511966"
                                 z3="-4.809229"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.98981"
                                 y3="-5.510481"
                                 z3="-1.874337"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.101774"
                                 y3="-7.459112"
                                 z3="-4.774509"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.686403"
                                 y3="-8.749427"
                                 z3="-2.69667"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.486748"
                                 y3="-6.218782"
                                 z3="-2.169059"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.585145"
                                 y3="-5.393684"
                                 z3="-4.583778"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.191838"
                                 y3="-3.608686"
                                 z3="-1.726006"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.29595"
                                 y3="-4.032797"
                                 z3="-3.074387"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.950528"
                                 y3="-7.062918"
                                 z3="-1.451134"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.13151"
                                 y3="-2.715726"
                                 z3="-4.271539"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.384583"
                                 y3="-8.759428"
                                 z3="-1.399783"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.573983"
                                 y3="-5.844218"
                                 z3="0.158291"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.605517"
                                 y3="-6.40179"
                                 z3="-2.014759"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.16313"
                                 y3="-7.889429"
                                 z3="0.64561"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.55141"
                                 y3="-8.73387"
                                 z3="-2.220632"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.14311"
                                 y3="-6.743816"
                                 z3="-2.767204"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.842152"
                                 y3="-5.290542"
                                 z3="-0.185741"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.982159"
                                 y3="-6.200058"
                                 z3="-4.719684"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5607,-7.4696,-.1404;4.919,-3.7689,-2.3702;5.2371,-5.8071,-3.9348;1.5233,-7.0679,-3.7988;1.8273,-5.2173,-4.0278;2.9651,-7.512,-4.8092;.9898,-5.5105,-1.8743;.1018,-7.4591,-4.7745;1.6864,-8.7494,-2.6967;3.4867,-6.2188,-2.1691;4.5851,-5.3937,-4.5838;2.1918,-3.6087,-1.726;3.2959,-4.0328,-3.0744;4.9505,-7.0629,-1.4511;3.1315,-2.7157,-4.2715;4.3846,-8.7594,-1.3998;4.574,-5.8442,.1583;.6055,-6.4018,-2.0148;6.1631,-7.8894,.6456;2.5514,-8.7339,-2.2206;6.1431,-6.7438,-2.7672;3.8422,-5.2905,-.1857;3.9822,-6.2001,-4.7197;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.15982516</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01293992</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">0.00393238</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">0.01293992</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393238</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06602524</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">0.01365254</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="O"
                                 id="a1"
                                 x3="6.555653"
                                 y3="-7.46446"
                                 z3="-0.153699"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.917474"
                                 y3="-3.778408"
                                 z3="-2.352637"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.248806"
                                 y3="-5.794162"
                                 z3="-3.932328"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.521546"
                                 y3="-7.06889"
                                 z3="-3.793239"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.835283"
                                 y3="-5.22026"
                                 z3="-4.048481"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.956867"
                                 y3="-7.517785"
                                 z3="-4.809059"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.016191"
                                 y3="-5.494681"
                                 z3="-1.870701"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.095464"
                                 y3="-7.464477"
                                 z3="-4.760868"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.683881"
                                 y3="-8.746523"
                                 z3="-2.684084"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.486706"
                                 y3="-6.227177"
                                 z3="-2.182741"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.589793"
                                 y3="-5.394982"
                                 z3="-4.584344"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.182791"
                                 y3="-3.626538"
                                 z3="-1.723451"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.298343"
                                 y3="-4.037751"
                                 z3="-3.066993"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.950728"
                                 y3="-7.071733"
                                 z3="-1.4621"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.141557"
                                 y3="-2.713377"
                                 z3="-4.255577"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.385673"
                                 y3="-8.76858"
                                 z3="-1.420418"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.559833"
                                 y3="-5.867409"
                                 z3="0.152343"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.610789"
                                 y3="-6.374941"
                                 z3="-2.020236"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.166462"
                                 y3="-7.823404"
                                 z3="0.665759"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.550411"
                                 y3="-8.73475"
                                 z3="-2.212023"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.142894"
                                 y3="-6.754292"
                                 z3="-2.77982"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.820753"
                                 y3="-5.319187"
                                 z3="-0.184701"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.98036"
                                 y3="-6.193659"
                                 z3="-4.727204"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5557,-7.4645,-.1537;4.9175,-3.7784,-2.3526;5.2488,-5.7942,-3.9323;1.5215,-7.0689,-3.7932;1.8353,-5.2203,-4.0485;2.9569,-7.5178,-4.8091;1.0162,-5.4947,-1.8707;.0955,-7.4645,-4.7609;1.6839,-8.7465,-2.6841;3.4867,-6.2272,-2.1827;4.5898,-5.395,-4.5843;2.1828,-3.6265,-1.7235;3.2983,-4.0378,-3.067;4.9507,-7.0717,-1.4621;3.1416,-2.7134,-4.2556;4.3857,-8.7686,-1.4204;4.5598,-5.8674,.1523;.6108,-6.3749,-2.0202;6.1665,-7.8234,.6658;2.5504,-8.7348,-2.212;6.1429,-6.7543,-2.7798;3.8208,-5.3192,-.1847;3.9804,-6.1937,-4.7272;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16061415</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01205871</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">0.00325937</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">0.01205871</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00325937</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16339672</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">0.02823801</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="O"
                                 id="a1"
                                 x3="6.558592"
                                 y3="-7.452554"
                                 z3="-0.19256"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.928212"
                                 y3="-3.799276"
                                 z3="-2.338984"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.259217"
                                 y3="-5.798481"
                                 z3="-3.947283"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.529469"
                                 y3="-7.065803"
                                 z3="-3.784724"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.855332"
                                 y3="-5.218888"
                                 z3="-4.075939"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.964935"
                                 y3="-7.52767"
                                 z3="-4.804602"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.034036"
                                 y3="-5.474075"
                                 z3="-1.866756"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.107565"
                                 y3="-7.469238"
                                 z3="-4.75496"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.677253"
                                 y3="-8.743837"
                                 z3="-2.672337"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.473821"
                                 y3="-6.23688"
                                 z3="-2.190859"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.592527"
                                 y3="-5.399503"
                                 z3="-4.587956"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.183202"
                                 y3="-3.627959"
                                 z3="-1.708429"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.304377"
                                 y3="-4.041557"
                                 z3="-3.046145"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.943628"
                                 y3="-7.090636"
                                 z3="-1.476601"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.155268"
                                 y3="-2.704696"
                                 z3="-4.221451"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.367122"
                                 y3="-8.78363"
                                 z3="-1.451356"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.534923"
                                 y3="-5.919934"
                                 z3="0.163073"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.604347"
                                 y3="-6.33989"
                                 z3="-2.038794"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.207182"
                                 y3="-7.660007"
                                 z3="0.693939"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.542626"
                                 y3="-8.739755"
                                 z3="-2.199457"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.125073"
                                 y3="-6.791456"
                                 z3="-2.803129"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.775719"
                                 y3="-5.384169"
                                 z3="-0.149002"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.97383"
                                 y3="-6.187532"
                                 z3="-4.752292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5586,-7.4526,-.1926;4.9282,-3.7993,-2.339;5.2592,-5.7985,-3.9473;1.5295,-7.0658,-3.7847;1.8553,-5.2189,-4.0759;2.9649,-7.5277,-4.8046;1.034,-5.4741,-1.8668;.1076,-7.4692,-4.755;1.6773,-8.7438,-2.6723;3.4738,-6.2369,-2.1909;4.5925,-5.3995,-4.588;2.1832,-3.628,-1.7084;3.3044,-4.0416,-3.0461;4.9436,-7.0906,-1.4766;3.1553,-2.7047,-4.2215;4.3671,-8.7836,-1.4514;4.5349,-5.9199,.1631;.6043,-6.3399,-2.0388;6.2072,-7.66,.6939;2.5426,-8.7398,-2.1995;6.1251,-6.7915,-2.8031;3.7757,-5.3842,-.149;3.9738,-6.1875,-4.7523;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16218592</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00677149</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">0.00237888</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">0.00677149</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237888</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30023195</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">0.04835237</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="O"
                                 id="a1"
                                 x3="6.533686"
                                 y3="-7.422785"
                                 z3="-0.220782"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.95327"
                                 y3="-3.851389"
                                 z3="-2.323064"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.281317"
                                 y3="-5.805147"
                                 z3="-3.971119"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.535411"
                                 y3="-7.05403"
                                 z3="-3.769413"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.879635"
                                 y3="-5.206536"
                                 z3="-4.098517"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.950257"
                                 y3="-7.527448"
                                 z3="-4.812696"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.076639"
                                 y3="-5.461538"
                                 z3="-1.830103"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.102791"
                                 y3="-7.458137"
                                 z3="-4.723098"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.674964"
                                 y3="-8.735999"
                                 z3="-2.660583"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.46258"
                                 y3="-6.263986"
                                 z3="-2.221095"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.60744"
                                 y3="-5.410571"
                                 z3="-4.610352"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.206639"
                                 y3="-3.654178"
                                 z3="-1.679174"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.322386"
                                 y3="-4.052694"
                                 z3="-3.026272"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.929994"
                                 y3="-7.120731"
                                 z3="-1.501084"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.189144"
                                 y3="-2.690786"
                                 z3="-4.170182"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.350372"
                                 y3="-8.813105"
                                 z3="-1.509077"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.461764"
                                 y3="-6.006409"
                                 z3="0.167598"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.610526"
                                 y3="-6.298854"
                                 z3="-2.044926"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.249064"
                                 y3="-7.359775"
                                 z3="0.710796"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.543321"
                                 y3="-8.746366"
                                 z3="-2.190793"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.119509"
                                 y3="-6.830396"
                                 z3="-2.819548"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.678405"
                                 y3="-5.496156"
                                 z3="-0.125204"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.979142"
                                 y3="-6.19041"
                                 z3="-4.777914"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.5337,-7.4228,-.2208;4.9533,-3.8514,-2.3231;5.2813,-5.8051,-3.9711;1.5354,-7.054,-3.7694;1.8796,-5.2065,-4.0985;2.9503,-7.5274,-4.8127;1.0766,-5.4615,-1.8301;.1028,-7.4581,-4.7231;1.675,-8.736,-2.6606;3.4626,-6.264,-2.2211;4.6074,-5.4106,-4.6104;2.2066,-3.6542,-1.6792;3.3224,-4.0527,-3.0263;4.93,-7.1207,-1.5011;3.1891,-2.6908,-4.1702;4.3504,-8.8131,-1.5091;4.4618,-6.0064,.1676;.6105,-6.2989,-2.0449;6.2491,-7.3598,.7108;2.5433,-8.7464,-2.1908;6.1195,-6.8304,-2.8195;3.6784,-5.4962,-.1252;3.9791,-6.1904,-4.7779;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16381974</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00950176</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">0.00331674</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">0.00950176</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331674</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30508648</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">0.04734153</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="O"
                                 id="a1"
                                 x3="6.498347"
                                 y3="-7.392476"
                                 z3="-0.221013"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.98835"
                                 y3="-3.905353"
                                 z3="-2.318772"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.289469"
                                 y3="-5.816971"
                                 z3="-3.995257"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.549513"
                                 y3="-7.040383"
                                 z3="-3.755372"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.904414"
                                 y3="-5.188476"
                                 z3="-4.094238"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.948709"
                                 y3="-7.515351"
                                 z3="-4.825123"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.09331"
                                 y3="-5.46225"
                                 z3="-1.797443"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.10904"
                                 y3="-7.43657"
                                 z3="-4.699966"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.684785"
                                 y3="-8.735237"
                                 z3="-2.666262"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.446848"
                                 y3="-6.284727"
                                 z3="-2.233346"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.616808"
                                 y3="-5.428204"
                                 z3="-4.633351"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.245394"
                                 y3="-3.662874"
                                 z3="-1.644607"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.344754"
                                 y3="-4.060184"
                                 z3="-3.004844"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.912011"
                                 y3="-7.154227"
                                 z3="-1.5134"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.224893"
                                 y3="-2.677163"
                                 z3="-4.12521"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.328178"
                                 y3="-8.84468"
                                 z3="-1.543339"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.38995"
                                 y3="-6.083642"
                                 z3="0.179883"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.611529"
                                 y3="-6.281589"
                                 z3="-2.045283"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.292121"
                                 y3="-7.054689"
                                 z3="0.67077"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.553412"
                                 y3="-8.75909"
                                 z3="-2.194337"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.099908"
                                 y3="-6.883054"
                                 z3="-2.833177"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.591953"
                                 y3="-5.593183"
                                 z3="-0.106095"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.974563"
                                 y3="-6.197054"
                                 z3="-4.806819"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4983,-7.3925,-.221;4.9883,-3.9054,-2.3188;5.2895,-5.817,-3.9953;1.5495,-7.0404,-3.7554;1.9044,-5.1885,-4.0942;2.9487,-7.5154,-4.8251;1.0933,-5.4623,-1.7974;.109,-7.4366,-4.7;1.6848,-8.7352,-2.6663;3.4468,-6.2847,-2.2333;4.6168,-5.4282,-4.6334;2.2454,-3.6629,-1.6446;3.3448,-4.0602,-3.0048;4.912,-7.1542,-1.5134;3.2249,-2.6772,-4.1252;4.3282,-8.8447,-1.5433;4.3899,-6.0836,.1799;.6115,-6.2816,-2.0453;6.2921,-7.0547,.6708;2.5534,-8.7591,-2.1943;6.0999,-6.8831,-2.8332;3.592,-5.5932,-.1061;3.9746,-6.1971,-4.8068;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16449160</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01047721</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">0.00425434</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">0.01047721</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00425434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04354223</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">0.01161063</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="O"
                                 id="a1"
                                 x3="6.489575"
                                 y3="-7.380603"
                                 z3="-0.199758"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.001987"
                                 y3="-3.911775"
                                 z3="-2.329128"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.278175"
                                 y3="-5.832334"
                                 z3="-4.010192"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.553801"
                                 y3="-7.035776"
                                 z3="-3.754454"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.897231"
                                 y3="-5.180268"
                                 z3="-4.072399"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.948539"
                                 y3="-7.498879"
                                 z3="-4.835524"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.092759"
                                 y3="-5.471825"
                                 z3="-1.791011"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.107877"
                                 y3="-7.427875"
                                 z3="-4.693132"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.701803"
                                 y3="-8.738068"
                                 z3="-2.678153"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.451889"
                                 y3="-6.286417"
                                 z3="-2.231121"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.610538"
                                 y3="-5.430814"
                                 z3="-4.64375"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.268351"
                                 y3="-3.661485"
                                 z3="-1.62928"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.351321"
                                 y3="-4.060194"
                                 z3="-3.001834"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915859"
                                 y3="-7.158909"
                                 z3="-1.514221"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.224295"
                                 y3="-2.675821"
                                 z3="-4.120799"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.335552"
                                 y3="-8.849457"
                                 z3="-1.535646"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.377063"
                                 y3="-6.082457"
                                 z3="0.176304"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.617191"
                                 y3="-6.296797"
                                 z3="-2.031307"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.248579"
                                 y3="-7.034764"
                                 z3="0.680494"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.573136"
                                 y3="-8.762853"
                                 z3="-2.209021"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.094066"
                                 y3="-6.897834"
                                 z3="-2.846401"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.592507"
                                 y3="-5.581052"
                                 z3="-0.12825"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.966164"
                                 y3="-6.201169"
                                 z3="-4.808022"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4896,-7.3806,-.1998;5.002,-3.9118,-2.3291;5.2782,-5.8323,-4.0102;1.5538,-7.0358,-3.7545;1.8972,-5.1803,-4.0724;2.9485,-7.4989,-4.8355;1.0928,-5.4718,-1.791;.1079,-7.4279,-4.6931;1.7018,-8.7381,-2.6782;3.4519,-6.2864,-2.2311;4.6105,-5.4308,-4.6437;2.2684,-3.6615,-1.6293;3.3513,-4.0602,-3.0018;4.9159,-7.1589,-1.5142;3.2243,-2.6758,-4.1208;4.3356,-8.8495,-1.5356;4.3771,-6.0825,.1763;.6172,-6.2968,-2.0313;6.2486,-7.0348,.6805;2.5731,-8.7629,-2.209;6.0941,-6.8978,-2.8464;3.5925,-5.5811,-.1283;3.9662,-6.2012,-4.808;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16529357</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00895504</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">0.00322110</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">0.00895504</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00322110</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18804104</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">0.03950183</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="O"
                                 id="a1"
                                 x3="6.441064"
                                 y3="-7.363775"
                                 z3="-0.149272"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.029382"
                                 y3="-3.969838"
                                 z3="-2.332912"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.269329"
                                 y3="-5.85647"
                                 z3="-4.032278"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.569002"
                                 y3="-7.0236"
                                 z3="-3.752282"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.900354"
                                 y3="-5.156862"
                                 z3="-4.011741"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.943444"
                                 y3="-7.462285"
                                 z3="-4.863826"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.093816"
                                 y3="-5.508806"
                                 z3="-1.762368"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.109115"
                                 y3="-7.395067"
                                 z3="-4.678613"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.733555"
                                 y3="-8.735786"
                                 z3="-2.70283"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.456633"
                                 y3="-6.319966"
                                 z3="-2.249472"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.610903"
                                 y3="-5.434468"
                                 z3="-4.675215"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.322508"
                                 y3="-3.702255"
                                 z3="-1.568275"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.362555"
                                 y3="-4.071093"
                                 z3="-2.981765"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.911919"
                                 y3="-7.188683"
                                 z3="-1.521386"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.229973"
                                 y3="-2.660148"
                                 z3="-4.066589"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.330266"
                                 y3="-8.877374"
                                 z3="-1.513163"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.339101"
                                 y3="-6.076206"
                                 z3="0.156497"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.616356"
                                 y3="-6.329854"
                                 z3="-2.008251"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.153897"
                                 y3="-6.846723"
                                 z3="0.628702"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.611068"
                                 y3="-8.769864"
                                 z3="-2.240578"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.089935"
                                 y3="-6.972368"
                                 z3="-2.863378"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.612589"
                                 y3="-5.527667"
                                 z3="-0.206949"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.961492"
                                 y3="-6.20827"
                                 z3="-4.810658"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4411,-7.3638,-.1493;5.0294,-3.9698,-2.3329;5.2693,-5.8565,-4.0323;1.569,-7.0236,-3.7523;1.9004,-5.1569,-4.0117;2.9434,-7.4623,-4.8638;1.0938,-5.5088,-1.7624;.1091,-7.3951,-4.6786;1.7336,-8.7358,-2.7028;3.4566,-6.32,-2.2495;4.6109,-5.4345,-4.6752;2.3225,-3.7023,-1.5683;3.3626,-4.0711,-2.9818;4.9119,-7.1887,-1.5214;3.23,-2.6601,-4.0666;4.3303,-8.8774,-1.5132;4.3391,-6.0762,.1565;.6164,-6.3299,-2.0083;6.1539,-6.8467,.6287;2.6111,-8.7699,-2.2406;6.0899,-6.9724,-2.8634;3.6126,-5.5277,-.2069;3.9615,-6.2083,-4.8107;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16622165</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01414429</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">0.00337219</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">0.01414429</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00337219</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03303063</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">0.01215994</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="O"
                                 id="a1"
                                 x3="6.44508"
                                 y3="-7.345335"
                                 z3="-0.145432"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.03957"
                                 y3="-3.970143"
                                 z3="-2.334133"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.24838"
                                 y3="-5.8892"
                                 z3="-4.037667"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.561844"
                                 y3="-7.019958"
                                 z3="-3.754319"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.887486"
                                 y3="-5.153717"
                                 z3="-4.005548"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.921193"
                                 y3="-7.453796"
                                 z3="-4.888182"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.105964"
                                 y3="-5.511732"
                                 z3="-1.755599"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.089748"
                                 y3="-7.39157"
                                 z3="-4.660067"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.746748"
                                 y3="-8.732464"
                                 z3="-2.707192"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.461585"
                                 y3="-6.314762"
                                 z3="-2.252501"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.625429"
                                 y3="-5.443376"
                                 z3="-4.674721"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.334483"
                                 y3="-3.705416"
                                 z3="-1.570608"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.37404"
                                 y3="-4.073197"
                                 z3="-2.984555"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.913748"
                                 y3="-7.186332"
                                 z3="-1.514805"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.239409"
                                 y3="-2.664423"
                                 z3="-4.073448"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.342124"
                                 y3="-8.877749"
                                 z3="-1.52254"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.314202"
                                 y3="-6.088672"
                                 z3="0.172632"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.627937"
                                 y3="-6.336036"
                                 z3="-1.99086"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.120866"
                                 y3="-6.840306"
                                 z3="0.626116"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.633251"
                                 y3="-8.770532"
                                 z3="-2.260686"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.096407"
                                 y3="-6.953352"
                                 z3="-2.851472"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.600653"
                                 y3="-5.527596"
                                 z3="-0.197843"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.968111"
                                 y3="-6.207765"
                                 z3="-4.823172"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4451,-7.3453,-.1454;5.0396,-3.9701,-2.3341;5.2484,-5.8892,-4.0377;1.5618,-7.02,-3.7543;1.8875,-5.1537,-4.0055;2.9212,-7.4538,-4.8882;1.106,-5.5117,-1.7556;.0897,-7.3916,-4.6601;1.7467,-8.7325,-2.7072;3.4616,-6.3148,-2.2525;4.6254,-5.4434,-4.6747;2.3345,-3.7054,-1.5706;3.374,-4.0732,-2.9846;4.9137,-7.1863,-1.5148;3.2394,-2.6644,-4.0734;4.3421,-8.8777,-1.5225;4.3142,-6.0887,.1726;.6279,-6.336,-1.9909;6.1209,-6.8403,.6261;2.6333,-8.7705,-2.2607;6.0964,-6.9534,-2.8515;3.6007,-5.5276,-.1978;3.9681,-6.2078,-4.8232;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16642918</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00602979</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">0.00173894</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">0.00602979</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00173894</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02039059</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">0.00649652</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="O"
                                 id="a1"
                                 x3="6.449508"
                                 y3="-7.343501"
                                 z3="-0.149136"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.039125"
                                 y3="-3.975094"
                                 z3="-2.327504"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.256194"
                                 y3="-5.881377"
                                 z3="-4.032881"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.561887"
                                 y3="-7.022333"
                                 z3="-3.757654"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.894792"
                                 y3="-5.156745"
                                 z3="-4.006633"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.924577"
                                 y3="-7.461389"
                                 z3="-4.885776"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.093436"
                                 y3="-5.510131"
                                 z3="-1.762724"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.093465"
                                 y3="-7.39233"
                                 z3="-4.669751"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.743029"
                                 y3="-8.731715"
                                 z3="-2.705927"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.461358"
                                 y3="-6.318277"
                                 z3="-2.251042"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.624185"
                                 y3="-5.440881"
                                 z3="-4.670665"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.333559"
                                 y3="-3.707435"
                                 z3="-1.56012"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.372445"
                                 y3="-4.076016"
                                 z3="-2.974464"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915818"
                                 y3="-7.189503"
                                 z3="-1.5172"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.237426"
                                 y3="-2.664179"
                                 z3="-4.058838"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.334073"
                                 y3="-8.877702"
                                 z3="-1.510791"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.322171"
                                 y3="-6.077758"
                                 z3="0.164224"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.618266"
                                 y3="-6.335836"
                                 z3="-1.998996"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.131305"
                                 y3="-6.826651"
                                 z3="0.617823"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.628524"
                                 y3="-8.769436"
                                 z3="-2.257299"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.090934"
                                 y3="-6.973743"
                                 z3="-2.860154"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.604775"
                                 y3="-5.521509"
                                 z3="-0.205293"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.967407"
                                 y3="-6.203887"
                                 z3="-4.825803"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4495,-7.3435,-.1491;5.0391,-3.9751,-2.3275;5.2562,-5.8814,-4.0329;1.5619,-7.0223,-3.7577;1.8948,-5.1567,-4.0066;2.9246,-7.4614,-4.8858;1.0934,-5.5101,-1.7627;.0935,-7.3923,-4.6698;1.743,-8.7317,-2.7059;3.4614,-6.3183,-2.251;4.6242,-5.4409,-4.6707;2.3336,-3.7074,-1.5601;3.3724,-4.076,-2.9745;4.9158,-7.1895,-1.5172;3.2374,-2.6642,-4.0588;4.3341,-8.8777,-1.5108;4.3222,-6.0778,.1642;.6183,-6.3358,-1.999;6.1313,-6.8267,.6178;2.6285,-8.7694,-2.2573;6.0909,-6.9737,-2.8602;3.6048,-5.5215,-.2053;3.9674,-6.2039,-4.8258;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16653640</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00446869</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">0.00120720</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">0.00446869</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00120720</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02789325</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">0.00677078</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="O"
                                 id="a1"
                                 x3="6.442921"
                                 y3="-7.329704"
                                 z3="-0.14868"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.043216"
                                 y3="-3.987176"
                                 z3="-2.322544"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.263396"
                                 y3="-5.87929"
                                 z3="-4.030552"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.560267"
                                 y3="-7.023024"
                                 z3="-3.759777"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.899174"
                                 y3="-5.157921"
                                 z3="-4.007563"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.91882"
                                 y3="-7.464568"
                                 z3="-4.890692"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.099841"
                                 y3="-5.515783"
                                 z3="-1.755307"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.089072"
                                 y3="-7.389522"
                                 z3="-4.66859"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.744149"
                                 y3="-8.730967"
                                 z3="-2.707832"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.460699"
                                 y3="-6.324259"
                                 z3="-2.260756"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.62658"
                                 y3="-5.441491"
                                 z3="-4.670573"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.338578"
                                 y3="-3.716527"
                                 z3="-1.547884"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.374924"
                                 y3="-4.081335"
                                 z3="-2.965267"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.914241"
                                 y3="-7.191113"
                                 z3="-1.521924"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.241252"
                                 y3="-2.663868"
                                 z3="-4.042352"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.329615"
                                 y3="-8.878761"
                                 z3="-1.504578"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.319108"
                                 y3="-6.070975"
                                 z3="0.15624"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.61894"
                                 y3="-6.336551"
                                 z3="-1.996703"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.120632"
                                 y3="-6.798758"
                                 z3="0.607544"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.630588"
                                 y3="-8.769949"
                                 z3="-2.261946"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.09015"
                                 y3="-6.988724"
                                 z3="-2.865632"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.601828"
                                 y3="-5.514563"
                                 z3="-0.212889"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.970265"
                                 y3="-6.202597"
                                 z3="-4.828344"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4429,-7.3297,-.1487;5.0432,-3.9872,-2.3225;5.2634,-5.8793,-4.0306;1.5603,-7.023,-3.7598;1.8992,-5.1579,-4.0076;2.9188,-7.4646,-4.8907;1.0998,-5.5158,-1.7553;.0891,-7.3895,-4.6686;1.7441,-8.731,-2.7078;3.4607,-6.3243,-2.2608;4.6266,-5.4415,-4.6706;2.3386,-3.7165,-1.5479;3.3749,-4.0813,-2.9653;4.9142,-7.1911,-1.5219;3.2413,-2.6639,-4.0424;4.3296,-8.8788,-1.5046;4.3191,-6.071,.1562;.6189,-6.3366,-1.9967;6.1206,-6.7988,.6075;2.6306,-8.7699,-2.2619;6.0902,-6.9887,-2.8656;3.6018,-5.5146,-.2129;3.9703,-6.2026,-4.8283;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16655186</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00502433</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">0.00144751</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">0.00502433</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00144751</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02480668</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">0.00740069</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="O"
                                 id="a1"
                                 x3="6.442608"
                                 y3="-7.312665"
                                 z3="-0.150015"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.048792"
                                 y3="-4.001265"
                                 z3="-2.317735"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.266726"
                                 y3="-5.88357"
                                 z3="-4.031108"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.555472"
                                 y3="-7.022249"
                                 z3="-3.764471"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.902676"
                                 y3="-5.158324"
                                 z3="-4.008844"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.909015"
                                 y3="-7.467243"
                                 z3="-4.898453"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.099668"
                                 y3="-5.520704"
                                 z3="-1.749264"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.080836"
                                 y3="-7.384808"
                                 z3="-4.669377"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.748671"
                                 y3="-8.727155"
                                 z3="-2.713461"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.462744"
                                 y3="-6.327947"
                                 z3="-2.27051"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.629815"
                                 y3="-5.447637"
                                 z3="-4.669889"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.346565"
                                 y3="-3.729697"
                                 z3="-1.531571"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.378045"
                                 y3="-4.090399"
                                 z3="-2.953817"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.914839"
                                 y3="-7.190868"
                                 z3="-1.523247"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.244085"
                                 y3="-2.668807"
                                 z3="-4.025614"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.327868"
                                 y3="-8.878099"
                                 z3="-1.496309"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.314238"
                                 y3="-6.064231"
                                 z3="0.153041"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.612648"
                                 y3="-6.335625"
                                 z3="-1.996854"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.108718"
                                 y3="-6.773951"
                                 z3="0.596192"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.637626"
                                 y3="-8.766916"
                                 z3="-2.272924"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.093059"
                                 y3="-6.999062"
                                 z3="-2.866765"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.601137"
                                 y3="-5.501603"
                                 z3="-0.215247"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.972408"
                                 y3="-6.204601"
                                 z3="-4.830359"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4426,-7.3127,-.15;5.0488,-4.0013,-2.3177;5.2667,-5.8836,-4.0311;1.5555,-7.0222,-3.7645;1.9027,-5.1583,-4.0088;2.909,-7.4672,-4.8985;1.0997,-5.5207,-1.7493;.0808,-7.3848,-4.6694;1.7487,-8.7272,-2.7135;3.4627,-6.3279,-2.2705;4.6298,-5.4476,-4.6699;2.3466,-3.7297,-1.5316;3.378,-4.0904,-2.9538;4.9148,-7.1909,-1.5232;3.2441,-2.6688,-4.0256;4.3279,-8.8781,-1.4963;4.3142,-6.0642,.153;.6126,-6.3356,-1.9969;6.1087,-6.774,.5962;2.6376,-8.7669,-2.2729;6.0931,-6.9991,-2.8668;3.6011,-5.5016,-.2152;3.9724,-6.2046,-4.8304;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16660039</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00508898</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">0.00130766</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">0.00508898</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130766</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02989638</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">0.01002241</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="O"
                                 id="a1"
                                 x3="6.439827"
                                 y3="-7.286182"
                                 z3="-0.149517"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.060134"
                                 y3="-4.020446"
                                 z3="-2.314078"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.267667"
                                 y3="-5.89455"
                                 z3="-4.038245"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.550945"
                                 y3="-7.019439"
                                 z3="-3.767496"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.9034"
                                 y3="-5.156561"
                                 z3="-4.009573"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.895402"
                                 y3="-7.465928"
                                 z3="-4.911229"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.107347"
                                 y3="-5.525978"
                                 z3="-1.737612"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.069379"
                                 y3="-7.379486"
                                 z3="-4.662435"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.757857"
                                 y3="-8.721631"
                                 z3="-2.718502"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465224"
                                 y3="-6.331137"
                                 z3="-2.284844"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.633738"
                                 y3="-5.457018"
                                 z3="-4.675082"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.362188"
                                 y3="-3.745486"
                                 z3="-1.512174"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.385698"
                                 y3="-4.103449"
                                 z3="-2.941139"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915114"
                                 y3="-7.188362"
                                 z3="-1.523496"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.251543"
                                 y3="-2.677217"
                                 z3="-4.008013"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.331816"
                                 y3="-8.876629"
                                 z3="-1.492126"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.293372"
                                 y3="-6.064059"
                                 z3="0.150961"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.611059"
                                 y3="-6.332666"
                                 z3="-1.993113"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.091329"
                                 y3="-6.744055"
                                 z3="0.587899"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.650624"
                                 y3="-8.762336"
                                 z3="-2.286173"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.097495"
                                 y3="-7.00213"
                                 z3="-2.865739"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.585063"
                                 y3="-5.495128"
                                 z3="-0.217669"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.972037"
                                 y3="-6.207555"
                                 z3="-4.837208"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4398,-7.2862,-.1495;5.0601,-4.0204,-2.3141;5.2677,-5.8945,-4.0382;1.5509,-7.0194,-3.7675;1.9034,-5.1566,-4.0096;2.8954,-7.4659,-4.9112;1.1073,-5.526,-1.7376;.0694,-7.3795,-4.6624;1.7579,-8.7216,-2.7185;3.4652,-6.3311,-2.2848;4.6337,-5.457,-4.6751;2.3622,-3.7455,-1.5122;3.3857,-4.1034,-2.9411;4.9151,-7.1884,-1.5235;3.2515,-2.6772,-4.008;4.3318,-8.8766,-1.4921;4.2934,-6.0641,.151;.6111,-6.3327,-1.9931;6.0913,-6.7441,.5879;2.6506,-8.7623,-2.2862;6.0975,-7.0021,-2.8657;3.5851,-5.4951,-.2177;3.972,-6.2076,-4.8372;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16659191</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00394178</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">0.00123443</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">0.00394178</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123443</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01793018</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">0.00636179</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="O"
                                 id="a1"
                                 x3="6.438035"
                                 y3="-7.268836"
                                 z3="-0.148398"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.067562"
                                 y3="-4.034041"
                                 z3="-2.312224"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.269564"
                                 y3="-5.900498"
                                 z3="-4.044939"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.549132"
                                 y3="-7.01758"
                                 z3="-3.769839"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.903562"
                                 y3="-5.154701"
                                 z3="-4.007637"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.888102"
                                 y3="-7.462315"
                                 z3="-4.92042"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.108386"
                                 y3="-5.530722"
                                 z3="-1.731115"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.063994"
                                 y3="-7.375974"
                                 z3="-4.659821"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.762849"
                                 y3="-8.718976"
                                 z3="-2.722674"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465813"
                                 y3="-6.333613"
                                 z3="-2.293723"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.635992"
                                 y3="-5.46214"
                                 z3="-4.68049"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.373437"
                                 y3="-3.756071"
                                 z3="-1.498053"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.390092"
                                 y3="-4.112579"
                                 z3="-2.932484"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915054"
                                 y3="-7.186044"
                                 z3="-1.523458"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.254919"
                                 y3="-2.683556"
                                 z3="-3.99545"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.333242"
                                 y3="-8.87415"
                                 z3="-1.486253"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.282958"
                                 y3="-6.062059"
                                 z3="0.149096"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.60843"
                                 y3="-6.333436"
                                 z3="-1.9919"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.081619"
                                 y3="-6.726125"
                                 z3="0.58523"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.656878"
                                 y3="-8.759039"
                                 z3="-2.293188"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.098411"
                                 y3="-7.007097"
                                 z3="-2.865465"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.578725"
                                 y3="-5.488224"
                                 z3="-0.220175"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.971504"
                                 y3="-6.209655"
                                 z3="-4.843224"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH2Mo2O8.H2MoO5.H2O/c3-1(4,5)10-2(6,7,8)9;2-1(3,4,5)6;/h6-7H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OO1OO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.438,-7.2688,-.1484;5.0676,-4.034,-2.3122;5.2696,-5.9005,-4.0449;1.5491,-7.0176,-3.7698;1.9036,-5.1547,-4.0076;2.8881,-7.4623,-4.9204;1.1084,-5.5307,-1.7311;.064,-7.376,-4.6598;1.7628,-8.719,-2.7227;3.4658,-6.3336,-2.2937;4.636,-5.4621,-4.6805;2.3734,-3.7561,-1.4981;3.3901,-4.1126,-2.9325;4.9151,-7.186,-1.5235;3.2549,-2.6836,-3.9954;4.3332,-8.8742,-1.4863;4.283,-6.0621,.1491;.6084,-6.3334,-1.9919;6.0816,-6.7261,.5852;2.6569,-8.759,-2.2932;6.0984,-7.0071,-2.8655;3.5787,-5.4882,-.2202;3.9715,-6.2097,-4.8432;/R:/0/N:13,4,2,12,15,9,18,6,8,5;14,1,17,10,16,21;11/E:(3,4,5)(6,7)(8,9);(2,3)(4,5,6);/CRV:3.1,4.1,5.1,8.1,9.1;4.1,5.1,6.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16657584</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00390756</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">0.00126749</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">0.00390756</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00126749</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03102567</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">0.01192668</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="O"
                                 id="a1"
                                 x3="6.432759"
                                 y3="-7.23781"
                                 z3="-0.144673"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.080098"
                                 y3="-4.061492"
                                 z3="-2.308825"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.274833"
                                 y3="-5.908541"
                                 z3="-4.058239"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.546978"
                                 y3="-7.013577"
                                 z3="-3.773808"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.902944"
                                 y3="-5.149759"
                                 z3="-4.002801"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.875482"
                                 y3="-7.452878"
                                 z3="-4.93851"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.116813"
                                 y3="-5.542459"
                                 z3="-1.716464"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.055104"
                                 y3="-7.36838"
                                 z3="-4.654208"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.770611"
                                 y3="-8.715526"
                                 z3="-2.731851"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465882"
                                 y3="-6.338541"
                                 z3="-2.311899"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.639005"
                                 y3="-5.472502"
                                 z3="-4.692608"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.392602"
                                 y3="-3.779437"
                                 z3="-1.472563"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.397192"
                                 y3="-4.129623"
                                 z3="-2.9176"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.914256"
                                 y3="-7.180398"
                                 z3="-1.523587"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.260904"
                                 y3="-2.694276"
                                 z3="-3.972605"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.335752"
                                 y3="-8.868384"
                                 z3="-1.474104"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.263031"
                                 y3="-6.055984"
                                 z3="0.142431"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.607349"
                                 y3="-6.335138"
                                 z3="-1.989016"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.065617"
                                 y3="-6.695511"
                                 z3="0.584315"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.665118"
                                 y3="-8.752875"
                                 z3="-2.303927"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.101315"
                                 y3="-7.015603"
                                 z3="-2.863265"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.56632"
                                 y3="-5.473946"
                                 z3="-0.229198"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.968293"
                                 y3="-6.214788"
                                 z3="-4.853599"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4328,-7.2378,-.1447;5.0801,-4.0615,-2.3088;5.2748,-5.9085,-4.0582;1.547,-7.0136,-3.7738;1.9029,-5.1498,-4.0028;2.8755,-7.4529,-4.9385;1.1168,-5.5425,-1.7165;.0551,-7.3684,-4.6542;1.7706,-8.7155,-2.7319;3.4659,-6.3385,-2.3119;4.639,-5.4725,-4.6926;2.3926,-3.7794,-1.4726;3.3972,-4.1296,-2.9176;4.9143,-7.1804,-1.5236;3.2609,-2.6943,-3.9726;4.3358,-8.8684,-1.4741;4.263,-6.056,.1424;.6073,-6.3351,-1.989;6.0656,-6.6955,.5843;2.6651,-8.7529,-2.3039;6.1013,-7.0156,-2.8633;3.5663,-5.4739,-.2292;3.9683,-6.2148,-4.8536;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16648294</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00517281</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">0.00140500</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">0.00517281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00140500</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01915655</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">0.00759620</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="O"
                                 id="a1"
                                 x3="6.430839"
                                 y3="-7.219921"
                                 z3="-0.139438"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.087489"
                                 y3="-4.080648"
                                 z3="-2.308829"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.275984"
                                 y3="-5.91264"
                                 z3="-4.069207"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.545416"
                                 y3="-7.01034"
                                 z3="-3.775733"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.900857"
                                 y3="-5.145169"
                                 z3="-3.998089"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.867387"
                                 y3="-7.443933"
                                 z3="-4.950393"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.119231"
                                 y3="-5.548399"
                                 z3="-1.709807"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.050305"
                                 y3="-7.364008"
                                 z3="-4.650776"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.773849"
                                 y3="-8.714406"
                                 z3="-2.737754"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.466346"
                                 y3="-6.342469"
                                 z3="-2.323799"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.642126"
                                 y3="-5.478188"
                                 z3="-4.704948"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.405579"
                                 y3="-3.795368"
                                 z3="-1.456025"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.40053"
                                 y3="-4.141644"
                                 z3="-2.909249"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915755"
                                 y3="-7.175302"
                                 z3="-1.522472"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.262761"
                                 y3="-2.701492"
                                 z3="-3.95796"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.340228"
                                 y3="-8.863274"
                                 z3="-1.465586"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.250308"
                                 y3="-6.053348"
                                 z3="0.137798"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.605077"
                                 y3="-6.335688"
                                 z3="-1.988951"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.060047"
                                 y3="-6.680253"
                                 z3="0.589476"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.666819"
                                 y3="-8.747661"
                                 z3="-2.306607"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.105779"
                                 y3="-7.018702"
                                 z3="-2.858822"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.558727"
                                 y3="-5.466329"
                                 z3="-0.236616"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.966818"
                                 y3="-6.218242"
                                 z3="-4.862814"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4308,-7.2199,-.1394;5.0875,-4.0806,-2.3088;5.276,-5.9126,-4.0692;1.5454,-7.0103,-3.7757;1.9009,-5.1452,-3.9981;2.8674,-7.4439,-4.9504;1.1192,-5.5484,-1.7098;.0503,-7.364,-4.6508;1.7738,-8.7144,-2.7378;3.4663,-6.3425,-2.3238;4.6421,-5.4782,-4.7049;2.4056,-3.7954,-1.456;3.4005,-4.1416,-2.9092;4.9158,-7.1753,-1.5225;3.2628,-2.7015,-3.958;4.3402,-8.8633,-1.4656;4.2503,-6.0533,.1378;.6051,-6.3357,-1.989;6.06,-6.6803,.5895;2.6668,-8.7477,-2.3066;6.1058,-7.0187,-2.8588;3.5587,-5.4663,-.2366;3.9668,-6.2182,-4.8628;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16647192</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00497051</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">0.00131963</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">0.00497051</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00131963</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01651038</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">0.00670259</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="O"
                                 id="a1"
                                 x3="6.430707"
                                 y3="-7.207032"
                                 z3="-0.133242"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.092258"
                                 y3="-4.097159"
                                 z3="-2.310563"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.275791"
                                 y3="-5.913367"
                                 z3="-4.081085"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.54496"
                                 y3="-7.007838"
                                 z3="-3.776637"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.897229"
                                 y3="-5.140341"
                                 z3="-3.991779"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.862218"
                                 y3="-7.434322"
                                 z3="-4.960118"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.123562"
                                 y3="-5.552649"
                                 z3="-1.707112"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.048153"
                                 y3="-7.361402"
                                 z3="-4.647784"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.773267"
                                 y3="-8.71759"
                                 z3="-2.743035"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465971"
                                 y3="-6.346774"
                                 z3="-2.333821"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.645624"
                                 y3="-5.479996"
                                 z3="-4.720048"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.415388"
                                 y3="-3.808164"
                                 z3="-1.443041"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.401673"
                                 y3="-4.14996"
                                 z3="-2.903816"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.917741"
                                 y3="-7.169409"
                                 z3="-1.520777"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.262948"
                                 y3="-2.703957"
                                 z3="-3.945435"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.346067"
                                 y3="-8.857579"
                                 z3="-1.455305"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.239743"
                                 y3="-6.04923"
                                 z3="0.130998"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.60681"
                                 y3="-6.33721"
                                 z3="-1.989275"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.060526"
                                 y3="-6.674894"
                                 z3="0.600585"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.661087"
                                 y3="-8.743897"
                                 z3="-2.301516"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.110984"
                                 y3="-7.02235"
                                 z3="-2.853767"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.54929"
                                 y3="-5.462855"
                                 z3="-0.247494"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.966259"
                                 y3="-6.219452"
                                 z3="-4.872538"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4307,-7.207,-.1332;5.0923,-4.0972,-2.3106;5.2758,-5.9134,-4.0811;1.545,-7.0078,-3.7766;1.8972,-5.1403,-3.9918;2.8622,-7.4343,-4.9601;1.1236,-5.5526,-1.7071;.0482,-7.3614,-4.6478;1.7733,-8.7176,-2.743;3.466,-6.3468,-2.3338;4.6456,-5.48,-4.72;2.4154,-3.8082,-1.443;3.4017,-4.15,-2.9038;4.9177,-7.1694,-1.5208;3.2629,-2.704,-3.9454;4.3461,-8.8576,-1.4553;4.2397,-6.0492,.131;.6068,-6.3372,-1.9893;6.0605,-6.6749,.6006;2.6611,-8.7439,-2.3015;6.111,-7.0224,-2.8538;3.5493,-5.4629,-.2475;3.9663,-6.2195,-4.8725;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16650258</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347513</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">0.00111176</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">0.00347513</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111176</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01114257</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">0.00416901</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="O"
                                 id="a1"
                                 x3="6.432827"
                                 y3="-7.203666"
                                 z3="-0.129508"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.091376"
                                 y3="-4.103486"
                                 z3="-2.31294"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.275067"
                                 y3="-5.910014"
                                 z3="-4.08745"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.544545"
                                 y3="-7.006573"
                                 z3="-3.77788"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.895027"
                                 y3="-5.137424"
                                 z3="-3.988054"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.860659"
                                 y3="-7.428624"
                                 z3="-4.963652"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.120916"
                                 y3="-5.554628"
                                 z3="-1.709753"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.048383"
                                 y3="-7.359973"
                                 z3="-4.649522"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.76996"
                                 y3="-8.723005"
                                 z3="-2.749158"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465546"
                                 y3="-6.350548"
                                 z3="-2.336862"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.649822"
                                 y3="-5.477554"
                                 z3="-4.72978"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.41688"
                                 y3="-3.81292"
                                 z3="-1.437637"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.39894"
                                 y3="-4.151247"
                                 z3="-2.902263"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.919154"
                                 y3="-7.167813"
                                 z3="-1.518875"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.259614"
                                 y3="-2.702004"
                                 z3="-3.938076"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.347458"
                                 y3="-8.85498"
                                 z3="-1.444162"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.243083"
                                 y3="-6.044484"
                                 z3="0.128279"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.607545"
                                 y3="-6.341956"
                                 z3="-1.990535"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.064208"
                                 y3="-6.674141"
                                 z3="0.606757"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.650755"
                                 y3="-8.742797"
                                 z3="-2.294234"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.113582"
                                 y3="-7.031429"
                                 z3="-2.850769"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.552282"
                                 y3="-5.459394"
                                 z3="-0.251801"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.970627"
                                 y3="-6.218766"
                                 z3="-4.878727"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4328,-7.2037,-.1295;5.0914,-4.1035,-2.3129;5.2751,-5.91,-4.0874;1.5445,-7.0066,-3.7779;1.895,-5.1374,-3.9881;2.8607,-7.4286,-4.9637;1.1209,-5.5546,-1.7098;.0484,-7.36,-4.6495;1.77,-8.723,-2.7492;3.4655,-6.3505,-2.3369;4.6498,-5.4776,-4.7298;2.4169,-3.8129,-1.4376;3.3989,-4.1512,-2.9023;4.9192,-7.1678,-1.5189;3.2596,-2.702,-3.9381;4.3475,-8.855,-1.4442;4.2431,-6.0445,.1283;.6075,-6.342,-1.9905;6.0642,-6.6741,.6068;2.6508,-8.7428,-2.2942;6.1136,-7.0314,-2.8508;3.5523,-5.4594,-.2518;3.9706,-6.2188,-4.8787;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16656518</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00233641</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">0.00094590</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">0.00233641</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00094590</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02345758</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">0.00861023</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="O"
                                 id="a1"
                                 x3="6.431319"
                                 y3="-7.185637"
                                 z3="-0.124792"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.096467"
                                 y3="-4.121185"
                                 z3="-2.314684"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.278069"
                                 y3="-5.909129"
                                 z3="-4.09687"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.543866"
                                 y3="-7.003571"
                                 z3="-3.779699"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.892681"
                                 y3="-5.13243"
                                 z3="-3.981698"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.853848"
                                 y3="-7.420531"
                                 z3="-4.974062"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.127465"
                                 y3="-5.562234"
                                 z3="-1.70477"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.044551"
                                 y3="-7.354246"
                                 z3="-4.646367"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.770185"
                                 y3="-8.729953"
                                 z3="-2.760905"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.465537"
                                 y3="-6.35855"
                                 z3="-2.347067"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.655547"
                                 y3="-5.47658"
                                 z3="-4.745974"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.426729"
                                 y3="-3.825068"
                                 z3="-1.422262"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.40023"
                                 y3="-4.156338"
                                 z3="-2.894246"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.918941"
                                 y3="-7.167274"
                                 z3="-1.516743"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.261367"
                                 y3="-2.698798"
                                 z3="-3.918713"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.348177"
                                 y3="-8.853146"
                                 z3="-1.425831"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.232922"
                                 y3="-6.037032"
                                 z3="0.120434"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.615467"
                                 y3="-6.350196"
                                 z3="-1.986326"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.059834"
                                 y3="-6.650683"
                                 z3="0.605915"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.641696"
                                 y3="-8.741689"
                                 z3="-2.289464"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.116821"
                                 y3="-7.05051"
                                 z3="-2.847683"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.54135"
                                 y3="-5.455434"
                                 z3="-0.26398"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.975188"
                                 y3="-6.217213"
                                 z3="-4.890817"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4313,-7.1856,-.1248;5.0965,-4.1212,-2.3147;5.2781,-5.9091,-4.0969;1.5439,-7.0036,-3.7797;1.8927,-5.1324,-3.9817;2.8538,-7.4205,-4.9741;1.1275,-5.5622,-1.7048;.0446,-7.3542,-4.6464;1.7702,-8.73,-2.7609;3.4655,-6.3586,-2.3471;4.6555,-5.4766,-4.746;2.4267,-3.8251,-1.4223;3.4002,-4.1563,-2.8942;4.9189,-7.1673,-1.5167;3.2614,-2.6988,-3.9187;4.3482,-8.8531,-1.4258;4.2329,-6.037,.1204;.6155,-6.3502,-1.9863;6.0598,-6.6507,.6059;2.6417,-8.7417,-2.2895;6.1168,-7.0505,-2.8477;3.5413,-5.4554,-.264;3.9752,-6.2172,-4.8908;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16654960</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318603</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">0.00108526</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">0.00318603</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108526</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01129497</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">0.00417606</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="O"
                                 id="a1"
                                 x3="6.43507"
                                 y3="-7.187045"
                                 z3="-0.127044"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.09173"
                                 y3="-4.113921"
                                 z3="-2.317965"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.276534"
                                 y3="-5.901788"
                                 z3="-4.097283"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.542969"
                                 y3="-7.003131"
                                 z3="-3.780522"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.891692"
                                 y3="-5.132007"
                                 z3="-3.98301"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.855111"
                                 y3="-7.422172"
                                 z3="-4.971016"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.127119"
                                 y3="-5.563617"
                                 z3="-1.705606"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.04489"
                                 y3="-7.352117"
                                 z3="-4.65007"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.765534"
                                 y3="-8.734304"
                                 z3="-2.765508"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.466505"
                                 y3="-6.358317"
                                 z3="-2.342191"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.66021"
                                 y3="-5.474304"
                                 z3="-4.748152"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.42075"
                                 y3="-3.816106"
                                 z3="-1.428012"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.396098"
                                 y3="-4.149739"
                                 z3="-2.897741"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.91886"
                                 y3="-7.17096"
                                 z3="-1.515533"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.258052"
                                 y3="-2.693474"
                                 z3="-3.923424"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.347809"
                                 y3="-8.856537"
                                 z3="-1.421029"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.239525"
                                 y3="-6.041431"
                                 z3="0.124884"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.619669"
                                 y3="-6.355026"
                                 z3="-1.985576"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.063604"
                                 y3="-6.65248"
                                 z3="0.603955"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.630401"
                                 y3="-8.742158"
                                 z3="-2.282782"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.117723"
                                 y3="-7.05737"
                                 z3="-2.847053"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.544828"
                                 y3="-5.46153"
                                 z3="-0.256121"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.983575"
                                 y3="-6.217894"
                                 z3="-4.889802"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4351,-7.187,-.127;5.0917,-4.1139,-2.318;5.2765,-5.9018,-4.0973;1.543,-7.0031,-3.7805;1.8917,-5.132,-3.983;2.8551,-7.4222,-4.971;1.1271,-5.5636,-1.7056;.0449,-7.3521,-4.6501;1.7655,-8.7343,-2.7655;3.4665,-6.3583,-2.3422;4.6602,-5.4743,-4.7482;2.4207,-3.8161,-1.428;3.3961,-4.1497,-2.8977;4.9189,-7.171,-1.5155;3.2581,-2.6935,-3.9234;4.3478,-8.8565,-1.421;4.2395,-6.0414,.1249;.6197,-6.355,-1.9856;6.0636,-6.6525,.604;2.6304,-8.7422,-2.2828;6.1177,-7.0574,-2.8471;3.5448,-5.4615,-.2561;3.9836,-6.2179,-4.8898;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16663487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00254009</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">0.00078204</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">0.00254009</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00078204</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01035149</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">0.00347988</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="O"
                                 id="a1"
                                 x3="6.435931"
                                 y3="-7.178189"
                                 z3="-0.130535"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.09217"
                                 y3="-4.114799"
                                 z3="-2.318384"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.276869"
                                 y3="-5.901105"
                                 z3="-4.098156"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.542538"
                                 y3="-7.002417"
                                 z3="-3.782372"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.892274"
                                 y3="-5.132072"
                                 z3="-3.98282"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.854345"
                                 y3="-7.42348"
                                 z3="-4.971869"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.13013"
                                 y3="-5.570294"
                                 z3="-1.69933"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.043313"
                                 y3="-7.346645"
                                 z3="-4.652526"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.766059"
                                 y3="-8.73499"
                                 z3="-2.77221"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.468215"
                                 y3="-6.359089"
                                 z3="-2.34303"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.662059"
                                 y3="-5.475605"
                                 z3="-4.749539"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.422706"
                                 y3="-3.812689"
                                 z3="-1.425034"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.395907"
                                 y3="-4.148901"
                                 z3="-2.895187"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.91743"
                                 y3="-7.174463"
                                 z3="-1.514816"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.258791"
                                 y3="-2.692799"
                                 z3="-3.920835"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.34522"
                                 y3="-8.85933"
                                 z3="-1.41385"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.237516"
                                 y3="-6.04236"
                                 z3="0.127187"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.623349"
                                 y3="-6.360915"
                                 z3="-1.982197"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.056002"
                                 y3="-6.642128"
                                 z3="0.595766"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.628413"
                                 y3="-8.741874"
                                 z3="-2.285719"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.116376"
                                 y3="-7.066062"
                                 z3="-2.8476"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.545931"
                                 y3="-5.458293"
                                 z3="-0.252937"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.986713"
                                 y3="-6.218926"
                                 z3="-4.890611"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4359,-7.1782,-.1305;5.0922,-4.1148,-2.3184;5.2769,-5.9011,-4.0982;1.5425,-7.0024,-3.7824;1.8923,-5.1321,-3.9828;2.8543,-7.4235,-4.9719;1.1301,-5.5703,-1.6993;.0433,-7.3466,-4.6525;1.7661,-8.735,-2.7722;3.4682,-6.3591,-2.343;4.6621,-5.4756,-4.7495;2.4227,-3.8127,-1.425;3.3959,-4.1489,-2.8952;4.9174,-7.1745,-1.5148;3.2588,-2.6928,-3.9208;4.3452,-8.8593,-1.4139;4.2375,-6.0424,.1272;.6233,-6.3609,-1.9822;6.056,-6.6421,.5958;2.6284,-8.7419,-2.2857;6.1164,-7.0661,-2.8476;3.5459,-5.4583,-.2529;3.9867,-6.2189,-4.8906;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16665209</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00288102</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">0.00085903</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">0.00288102</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085903</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03630695</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">0.01038216</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="O"
                                 id="a1"
                                 x3="6.43355"
                                 y3="-7.1515"
                                 z3="-0.129115"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.097508"
                                 y3="-4.13294"
                                 z3="-2.319176"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.282922"
                                 y3="-5.898019"
                                 z3="-4.106462"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.541347"
                                 y3="-6.998341"
                                 z3="-3.787033"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.891031"
                                 y3="-5.127107"
                                 z3="-3.977115"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.846188"
                                 y3="-7.415503"
                                 z3="-4.98518"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.14146"
                                 y3="-5.585635"
                                 z3="-1.685625"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.037271"
                                 y3="-7.333825"
                                 z3="-4.652574"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.768914"
                                 y3="-8.737756"
                                 z3="-2.790554"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.471631"
                                 y3="-6.36547"
                                 z3="-2.353818"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.665565"
                                 y3="-5.483456"
                                 z3="-4.763669"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.43384"
                                 y3="-3.824583"
                                 z3="-1.407762"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.397397"
                                 y3="-4.154674"
                                 z3="-2.885497"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.916022"
                                 y3="-7.177806"
                                 z3="-1.51108"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.262218"
                                 y3="-2.693558"
                                 z3="-3.903767"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.342812"
                                 y3="-8.860644"
                                 z3="-1.393159"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.224465"
                                 y3="-6.04055"
                                 z3="0.126085"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.633574"
                                 y3="-6.372504"
                                 z3="-1.976046"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.043464"
                                 y3="-6.605821"
                                 z3="0.585342"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.622538"
                                 y3="-8.737606"
                                 z3="-2.290279"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.117267"
                                 y3="-7.087508"
                                 z3="-2.843114"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.540723"
                                 y3="-5.448961"
                                 z3="-0.256977"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.986551"
                                 y3="-6.223659"
                                 z3="-4.900027"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4336,-7.1515,-.1291;5.0975,-4.1329,-2.3192;5.2829,-5.898,-4.1065;1.5413,-6.9983,-3.787;1.891,-5.1271,-3.9771;2.8462,-7.4155,-4.9852;1.1415,-5.5856,-1.6856;.0373,-7.3338,-4.6526;1.7689,-8.7378,-2.7906;3.4716,-6.3655,-2.3538;4.6656,-5.4835,-4.7637;2.4338,-3.8246,-1.4078;3.3974,-4.1547,-2.8855;4.916,-7.1778,-1.5111;3.2622,-2.6936,-3.9038;4.3428,-8.8606,-1.3932;4.2245,-6.0405,.1261;.6336,-6.3725,-1.976;6.0435,-6.6058,.5853;2.6225,-8.7376,-2.2903;6.1173,-7.0875,-2.8431;3.5407,-5.449,-.257;3.9866,-6.2237,-4.9;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16657517</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360897</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">0.00075568</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">0.00360897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00075568</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01197851</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">0.00348140</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="O"
                                 id="a1"
                                 x3="6.433422"
                                 y3="-7.139993"
                                 z3="-0.13006"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.100151"
                                 y3="-4.138294"
                                 z3="-2.319853"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.283056"
                                 y3="-5.900337"
                                 z3="-4.111931"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.540916"
                                 y3="-6.996999"
                                 z3="-3.787601"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.890944"
                                 y3="-5.125904"
                                 z3="-3.976244"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.844426"
                                 y3="-7.413658"
                                 z3="-4.98757"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.14441"
                                 y3="-5.588116"
                                 z3="-1.681517"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.035962"
                                 y3="-7.330479"
                                 z3="-4.65246"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.769771"
                                 y3="-8.736853"
                                 z3="-2.793391"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.473664"
                                 y3="-6.367345"
                                 z3="-2.357749"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.667381"
                                 y3="-5.485563"
                                 z3="-4.768836"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.439182"
                                 y3="-3.827037"
                                 z3="-1.401708"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.39865"
                                 y3="-4.157167"
                                 z3="-2.882083"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.916295"
                                 y3="-7.178718"
                                 z3="-1.510305"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.263929"
                                 y3="-2.694571"
                                 z3="-3.898655"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.344653"
                                 y3="-8.861801"
                                 z3="-1.389005"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.216186"
                                 y3="-6.04503"
                                 z3="0.12729"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.635725"
                                 y3="-6.373421"
                                 z3="-1.974496"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.038515"
                                 y3="-6.593843"
                                 z3="0.581532"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.621753"
                                 y3="-8.735421"
                                 z3="-2.290528"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.118093"
                                 y3="-7.09164"
                                 z3="-2.842014"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.534618"
                                 y3="-5.450954"
                                 z3="-0.256015"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.986555"
                                 y3="-6.224282"
                                 z3="-4.903404"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4334,-7.14,-.1301;5.1002,-4.1383,-2.3199;5.2831,-5.9003,-4.1119;1.5409,-6.997,-3.7876;1.8909,-5.1259,-3.9762;2.8444,-7.4137,-4.9876;1.1444,-5.5881,-1.6815;.036,-7.3305,-4.6525;1.7698,-8.7369,-2.7934;3.4737,-6.3673,-2.3577;4.6674,-5.4856,-4.7688;2.4392,-3.827,-1.4017;3.3986,-4.1572,-2.8821;4.9163,-7.1787,-1.5103;3.2639,-2.6946,-3.8987;4.3447,-8.8618,-1.389;4.2162,-6.045,.1273;.6357,-6.3734,-1.9745;6.0385,-6.5938,.5815;2.6218,-8.7354,-2.2905;6.1181,-7.0916,-2.842;3.5346,-5.451,-.256;3.9866,-6.2243,-4.9034;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16654400</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00406151</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">0.00083889</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">0.00406151</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083889</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00542909</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">0.00156361</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="O"
                                 id="a1"
                                 x3="6.434759"
                                 y3="-7.134564"
                                 z3="-0.130628"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.100173"
                                 y3="-4.140771"
                                 z3="-2.319699"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.283273"
                                 y3="-5.901203"
                                 z3="-4.115393"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.540419"
                                 y3="-6.996864"
                                 z3="-3.788093"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.89081"
                                 y3="-5.125806"
                                 z3="-3.975484"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.843592"
                                 y3="-7.412691"
                                 z3="-4.988759"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.144359"
                                 y3="-5.588525"
                                 z3="-1.680947"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.035327"
                                 y3="-7.329174"
                                 z3="-4.653146"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.769393"
                                 y3="-8.736627"
                                 z3="-2.794655"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.474819"
                                 y3="-6.36893"
                                 z3="-2.359818"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.66879"
                                 y3="-5.485541"
                                 z3="-4.772173"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.440927"
                                 y3="-3.828194"
                                 z3="-1.398621"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.398165"
                                 y3="-4.158788"
                                 z3="-2.880395"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.917087"
                                 y3="-7.178745"
                                 z3="-1.509873"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.263412"
                                 y3="-2.695203"
                                 z3="-3.895642"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.346164"
                                 y3="-8.861831"
                                 z3="-1.385193"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.214003"
                                 y3="-6.045737"
                                 z3="0.127545"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.636183"
                                 y3="-6.374081"
                                 z3="-1.974132"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.035388"
                                 y3="-6.5926"
                                 z3="0.581811"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.620169"
                                 y3="-8.733965"
                                 z3="-2.289985"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.119096"
                                 y3="-7.094468"
                                 z3="-2.841236"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.534724"
                                 y3="-5.449334"
                                 z3="-0.256359"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.987229"
                                 y3="-6.223785"
                                 z3="-4.90573"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4348,-7.1346,-.1306;5.1002,-4.1408,-2.3197;5.2833,-5.9012,-4.1154;1.5404,-6.9969,-3.7881;1.8908,-5.1258,-3.9755;2.8436,-7.4127,-4.9888;1.1444,-5.5885,-1.6809;.0353,-7.3292,-4.6531;1.7694,-8.7366,-2.7947;3.4748,-6.3689,-2.3598;4.6688,-5.4855,-4.7722;2.4409,-3.8282,-1.3986;3.3982,-4.1588,-2.8804;4.9171,-7.1787,-1.5099;3.2634,-2.6952,-3.8956;4.3462,-8.8618,-1.3852;4.214,-6.0457,.1275;.6362,-6.3741,-1.9741;6.0354,-6.5926,.5818;2.6202,-8.734,-2.29;6.1191,-7.0945,-2.8412;3.5347,-5.4493,-.2564;3.9872,-6.2238,-4.9057;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16653605</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378464</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">0.00082429</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">0.00378464</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082429</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00576560</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">0.00184268</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="O"
                                 id="a1"
                                 x3="6.434903"
                                 y3="-7.12925"
                                 z3="-0.130191"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.100784"
                                 y3="-4.14469"
                                 z3="-2.319458"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.28401"
                                 y3="-5.90201"
                                 z3="-4.119241"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.54025"
                                 y3="-6.996844"
                                 z3="-3.78763"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.890993"
                                 y3="-5.125131"
                                 z3="-3.973896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.84219"
                                 y3="-7.410557"
                                 z3="-4.990456"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.144264"
                                 y3="-5.587253"
                                 z3="-1.681134"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.034788"
                                 y3="-7.328696"
                                 z3="-4.652043"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.768965"
                                 y3="-8.737007"
                                 z3="-2.795083"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.475191"
                                 y3="-6.370806"
                                 z3="-2.361451"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.670387"
                                 y3="-5.485488"
                                 z3="-4.776331"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.443104"
                                 y3="-3.829303"
                                 z3="-1.396311"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.39838"
                                 y3="-4.160015"
                                 z3="-2.879448"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.917712"
                                 y3="-7.178489"
                                 z3="-1.509555"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.264551"
                                 y3="-2.695207"
                                 z3="-3.892951"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.348525"
                                 y3="-8.862021"
                                 z3="-1.383715"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.209851"
                                 y3="-6.048867"
                                 z3="0.128391"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.63673"
                                 y3="-6.373456"
                                 z3="-1.97393"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.035089"
                                 y3="-6.586834"
                                 z3="0.581565"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.618895"
                                 y3="-8.733326"
                                 z3="-2.288947"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.12013"
                                 y3="-7.096528"
                                 z3="-2.84029"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.531053"
                                 y3="-5.452297"
                                 z3="-0.256142"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.987512"
                                 y3="-6.223352"
                                 z3="-4.908354"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4349,-7.1292,-.1302;5.1008,-4.1447,-2.3195;5.284,-5.902,-4.1192;1.5402,-6.9968,-3.7876;1.891,-5.1251,-3.9739;2.8422,-7.4106,-4.9905;1.1443,-5.5873,-1.6811;.0348,-7.3287,-4.652;1.769,-8.737,-2.7951;3.4752,-6.3708,-2.3615;4.6704,-5.4855,-4.7763;2.4431,-3.8293,-1.3963;3.3984,-4.16,-2.8794;4.9177,-7.1785,-1.5096;3.2646,-2.6952,-3.893;4.3485,-8.862,-1.3837;4.2099,-6.0489,.1284;.6367,-6.3735,-1.9739;6.0351,-6.5868,.5816;2.6189,-8.7333,-2.2889;6.1201,-7.0965,-2.8403;3.5311,-5.4523,-.2561;3.9875,-6.2234,-4.9084;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16653515</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296540</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">0.00071571</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">0.00296540</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071571</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00423386</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">0.00165995</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="O"
                                 id="a1"
                                 x3="6.437868"
                                 y3="-7.125016"
                                 z3="-0.132637"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.099492"
                                 y3="-4.147302"
                                 z3="-2.317396"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.28421"
                                 y3="-5.901863"
                                 z3="-4.12096"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.540241"
                                 y3="-6.997971"
                                 z3="-3.786871"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.891147"
                                 y3="-5.125074"
                                 z3="-3.972084"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.842298"
                                 y3="-7.409201"
                                 z3="-4.990551"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.141556"
                                 y3="-5.584212"
                                 z3="-1.684113"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.03547"
                                 y3="-7.330388"
                                 z3="-4.651945"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.767064"
                                 y3="-8.737317"
                                 z3="-2.793228"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.474338"
                                 y3="-6.37177"
                                 z3="-2.360318"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.671735"
                                 y3="-5.484347"
                                 z3="-4.77815"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.441838"
                                 y3="-3.827367"
                                 z3="-1.397661"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.397682"
                                 y3="-4.159346"
                                 z3="-2.880208"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.918478"
                                 y3="-7.177557"
                                 z3="-1.510062"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.266822"
                                 y3="-2.694296"
                                 z3="-3.893908"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.351409"
                                 y3="-8.861635"
                                 z3="-1.382803"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.208899"
                                 y3="-6.051572"
                                 z3="0.129892"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.635635"
                                 y3="-6.372184"
                                 z3="-1.975049"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.037328"
                                 y3="-6.589719"
                                 z3="0.583877"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.617158"
                                 y3="-8.733292"
                                 z3="-2.287247"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.120282"
                                 y3="-7.097159"
                                 z3="-2.841289"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.529318"
                                 y3="-5.456447"
                                 z3="-0.255288"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.987988"
                                 y3="-6.222391"
                                 z3="-4.908605"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4379,-7.125,-.1326;5.0995,-4.1473,-2.3174;5.2842,-5.9019,-4.121;1.5402,-6.998,-3.7869;1.8911,-5.1251,-3.9721;2.8423,-7.4092,-4.9906;1.1416,-5.5842,-1.6841;.0355,-7.3304,-4.6519;1.7671,-8.7373,-2.7932;3.4743,-6.3718,-2.3603;4.6717,-5.4843,-4.7782;2.4418,-3.8274,-1.3977;3.3977,-4.1593,-2.8802;4.9185,-7.1776,-1.5101;3.2668,-2.6943,-3.8939;4.3514,-8.8616,-1.3828;4.2089,-6.0516,.1299;.6356,-6.3722,-1.975;6.0373,-6.5897,.5839;2.6172,-8.7333,-2.2872;6.1203,-7.0972,-2.8413;3.5293,-5.4564,-.2553;3.988,-6.2224,-4.9086;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16655372</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00220967</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">0.00068125</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">0.00220967</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00068125</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00716547</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">0.00284971</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="O"
                                 id="a1"
                                 x3="6.442122"
                                 y3="-7.122643"
                                 z3="-0.138298"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.096029"
                                 y3="-4.149181"
                                 z3="-2.31284"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.284952"
                                 y3="-5.900683"
                                 z3="-4.119017"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.540524"
                                 y3="-6.999416"
                                 z3="-3.785486"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.892575"
                                 y3="-5.125273"
                                 z3="-3.972313"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.843424"
                                 y3="-7.409782"
                                 z3="-4.98841"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.136753"
                                 y3="-5.579215"
                                 z3="-1.688393"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.036981"
                                 y3="-7.333159"
                                 z3="-4.651942"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.765336"
                                 y3="-8.736116"
                                 z3="-2.789371"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.471935"
                                 y3="-6.372648"
                                 z3="-2.35685"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.673385"
                                 y3="-5.482346"
                                 z3="-4.776396"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.436106"
                                 y3="-3.822639"
                                 z3="-1.402414"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.395757"
                                 y3="-4.157933"
                                 z3="-2.881675"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.918663"
                                 y3="-7.177879"
                                 z3="-1.511198"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.270755"
                                 y3="-2.693614"
                                 z3="-3.897173"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.353169"
                                 y3="-8.862328"
                                 z3="-1.382838"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.21003"
                                 y3="-6.05633"
                                 z3="0.133268"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.631887"
                                 y3="-6.368387"
                                 z3="-1.977784"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.043702"
                                 y3="-6.591324"
                                 z3="0.582262"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.617196"
                                 y3="-8.733732"
                                 z3="-2.286361"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.118263"
                                 y3="-7.098179"
                                 z3="-2.844665"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.528494"
                                 y3="-5.463613"
                                 z3="-0.251699"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.990219"
                                 y3="-6.221008"
                                 z3="-4.90701"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4421,-7.1226,-.1383;5.096,-4.1492,-2.3128;5.285,-5.9007,-4.119;1.5405,-6.9994,-3.7855;1.8926,-5.1253,-3.9723;2.8434,-7.4098,-4.9884;1.1368,-5.5792,-1.6884;.037,-7.3332,-4.6519;1.7653,-8.7361,-2.7894;3.4719,-6.3726,-2.3569;4.6734,-5.4823,-4.7764;2.4361,-3.8226,-1.4024;3.3958,-4.1579,-2.8817;4.9187,-7.1779,-1.5112;3.2708,-2.6936,-3.8972;4.3532,-8.8623,-1.3828;4.21,-6.0563,.1333;.6319,-6.3684,-1.9778;6.0437,-6.5913,.5823;2.6172,-8.7337,-2.2864;6.1183,-7.0982,-2.8447;3.5285,-5.4636,-.2517;3.9902,-6.221,-4.907;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16656955</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00236228</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">0.00071117</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">0.00236228</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00071117</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00717899</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">0.00259923</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="O"
                                 id="a1"
                                 x3="6.445391"
                                 y3="-7.115464"
                                 z3="-0.144891"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.095059"
                                 y3="-4.153419"
                                 z3="-2.309979"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.283995"
                                 y3="-5.900743"
                                 z3="-4.115247"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.54136"
                                 y3="-6.999942"
                                 z3="-3.785097"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.893963"
                                 y3="-5.1246"
                                 z3="-3.971985"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.843604"
                                 y3="-7.409305"
                                 z3="-4.98841"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.136208"
                                 y3="-5.579682"
                                 z3="-1.688524"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.037566"
                                 y3="-7.333304"
                                 z3="-4.651293"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.766137"
                                 y3="-8.73594"
                                 z3="-2.789605"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.469064"
                                 y3="-6.372984"
                                 z3="-2.353802"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.673881"
                                 y3="-5.482423"
                                 z3="-4.774777"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.433208"
                                 y3="-3.816622"
                                 z3="-1.405701"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.395394"
                                 y3="-4.156594"
                                 z3="-2.88199"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.917407"
                                 y3="-7.178054"
                                 z3="-1.51163"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.277657"
                                 y3="-2.693265"
                                 z3="-3.89931"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.353176"
                                 y3="-8.862476"
                                 z3="-1.379834"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.208866"
                                 y3="-6.059882"
                                 z3="0.137188"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.630773"
                                 y3="-6.368229"
                                 z3="-1.978478"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.045932"
                                 y3="-6.588789"
                                 z3="0.578526"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.619291"
                                 y3="-8.734984"
                                 z3="-2.288962"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.113733"
                                 y3="-7.100495"
                                 z3="-2.848572"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5255"
                                 y3="-5.469498"
                                 z3="-0.247665"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.991093"
                                 y3="-6.220732"
                                 z3="-4.906563"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4454,-7.1155,-.1449;5.0951,-4.1534,-2.31;5.284,-5.9007,-4.1152;1.5414,-6.9999,-3.7851;1.894,-5.1246,-3.972;2.8436,-7.4093,-4.9884;1.1362,-5.5797,-1.6885;.0376,-7.3333,-4.6513;1.7661,-8.7359,-2.7896;3.4691,-6.373,-2.3538;4.6739,-5.4824,-4.7748;2.4332,-3.8166,-1.4057;3.3954,-4.1566,-2.882;4.9174,-7.1781,-1.5116;3.2777,-2.6933,-3.8993;4.3532,-8.8625,-1.3798;4.2089,-6.0599,.1372;.6308,-6.3682,-1.9785;6.0459,-6.5888,.5785;2.6193,-8.735,-2.289;6.1137,-7.1005,-2.8486;3.5255,-5.4695,-.2477;3.9911,-6.2207,-4.9066;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16656623</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201957</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">0.00064178</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">0.00201957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00064178</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00956812</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">0.00357780</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="O"
                                 id="a1"
                                 x3="6.449624"
                                 y3="-7.105896"
                                 z3="-0.154106"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.091353"
                                 y3="-4.160395"
                                 z3="-2.302208"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.286042"
                                 y3="-5.902463"
                                 z3="-4.113388"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.541892"
                                 y3="-6.999905"
                                 z3="-3.785119"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.896507"
                                 y3="-5.123586"
                                 z3="-3.973446"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.844093"
                                 y3="-7.409967"
                                 z3="-4.987706"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.135266"
                                 y3="-5.579695"
                                 z3="-1.688635"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.038131"
                                 y3="-7.332823"
                                 z3="-4.651618"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.766535"
                                 y3="-8.734696"
                                 z3="-2.788957"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.466005"
                                 y3="-6.374362"
                                 z3="-2.351634"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.675998"
                                 y3="-5.482299"
                                 z3="-4.772449"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.427295"
                                 y3="-3.814487"
                                 z3="-1.407658"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.393506"
                                 y3="-4.156225"
                                 z3="-2.880694"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.916243"
                                 y3="-7.179135"
                                 z3="-1.512329"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.285221"
                                 y3="-2.691997"
                                 z3="-3.898156"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.352898"
                                 y3="-8.863281"
                                 z3="-1.374081"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.207645"
                                 y3="-6.064376"
                                 z3="0.140472"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.627603"
                                 y3="-6.365698"
                                 z3="-1.981564"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.050343"
                                 y3="-6.580357"
                                 z3="0.570237"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6204"
                                 y3="-8.734835"
                                 z3="-2.289626"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.108303"
                                 y3="-7.106273"
                                 z3="-2.854278"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523634"
                                 y3="-5.474977"
                                 z3="-0.24429"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.993723"
                                 y3="-6.219698"
                                 z3="-4.90537"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4496,-7.1059,-.1541;5.0914,-4.1604,-2.3022;5.286,-5.9025,-4.1134;1.5419,-6.9999,-3.7851;1.8965,-5.1236,-3.9734;2.8441,-7.41,-4.9877;1.1353,-5.5797,-1.6886;.0381,-7.3328,-4.6516;1.7665,-8.7347,-2.789;3.466,-6.3744,-2.3516;4.676,-5.4823,-4.7724;2.4273,-3.8145,-1.4077;3.3935,-4.1562,-2.8807;4.9162,-7.1791,-1.5123;3.2852,-2.692,-3.8982;4.3529,-8.8633,-1.3741;4.2076,-6.0644,.1405;.6276,-6.3657,-1.9816;6.0503,-6.5804,.5702;2.6204,-8.7348,-2.2896;6.1083,-7.1063,-2.8543;3.5236,-5.475,-.2443;3.9937,-6.2197,-4.9054;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16654840</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192766</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">0.00062829</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">0.00192766</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00062829</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00365735</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">0.00152769</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="O"
                                 id="a1"
                                 x3="6.451299"
                                 y3="-7.102674"
                                 z3="-0.157763"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.090226"
                                 y3="-4.162261"
                                 z3="-2.299343"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.286755"
                                 y3="-5.905307"
                                 z3="-4.112945"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.54234"
                                 y3="-6.999354"
                                 z3="-3.785387"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.897765"
                                 y3="-5.123218"
                                 z3="-3.974617"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.844805"
                                 y3="-7.410771"
                                 z3="-4.986959"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.134855"
                                 y3="-5.580543"
                                 z3="-1.688177"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.038989"
                                 y3="-7.332465"
                                 z3="-4.652468"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.767252"
                                 y3="-8.734671"
                                 z3="-2.78888"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.464229"
                                 y3="-6.374224"
                                 z3="-2.350183"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.676328"
                                 y3="-5.482516"
                                 z3="-4.771161"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.42545"
                                 y3="-3.812876"
                                 z3="-1.408313"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.393113"
                                 y3="-4.156556"
                                 z3="-2.879887"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.915472"
                                 y3="-7.178865"
                                 z3="-1.512401"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.28805"
                                 y3="-2.691894"
                                 z3="-3.89702"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.352465"
                                 y3="-8.863032"
                                 z3="-1.372414"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.207484"
                                 y3="-6.066337"
                                 z3="0.142211"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.625416"
                                 y3="-6.364565"
                                 z3="-1.983373"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.052261"
                                 y3="-6.576972"
                                 z3="0.566681"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.621351"
                                 y3="-8.735088"
                                 z3="-2.289879"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.104834"
                                 y3="-7.107526"
                                 z3="-2.856952"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523316"
                                 y3="-5.47643"
                                 z3="-0.241464"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.994202"
                                 y3="-6.219283"
                                 z3="-4.905907"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.4513,-7.1027,-.1578;5.0902,-4.1623,-2.2993;5.2868,-5.9053,-4.1129;1.5423,-6.9994,-3.7854;1.8978,-5.1232,-3.9746;2.8448,-7.4108,-4.987;1.1349,-5.5805,-1.6882;.039,-7.3325,-4.6525;1.7673,-8.7347,-2.7889;3.4642,-6.3742,-2.3502;4.6763,-5.4825,-4.7712;2.4255,-3.8129,-1.4083;3.3931,-4.1566,-2.8799;4.9155,-7.1789,-1.5124;3.2881,-2.6919,-3.897;4.3525,-8.863,-1.3724;4.2075,-6.0663,.1422;.6254,-6.3646,-1.9834;6.0523,-6.577,.5667;2.6214,-8.7351,-2.2899;6.1048,-7.1075,-2.857;3.5233,-5.4764,-.2415;3.9942,-6.2193,-4.9059;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16654622</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00170681</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">0.00049436</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">0.00170681</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049436</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00624921</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">0.00225128</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="O"
                                 id="a1"
                                 x3="6.452991"
                                 y3="-7.102835"
                                 z3="-0.160906"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.089435"
                                 y3="-4.159761"
                                 z3="-2.297756"/>
                           <atom elementType="H"
                                 id="a3"
                                 x3="5.285285"
                                 y3="-5.911556"
                                 z3="-4.110535"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.542692"
                                 y3="-6.998693"
                                 z3="-3.785856"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.898935"
                                 y3="-5.123785"
                                 z3="-3.976185"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.846803"
                                 y3="-7.413007"
                                 z3="-4.984698"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.13489"
                                 y3="-5.581889"
                                 z3="-1.687919"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.040455"
                                 y3="-7.332964"
                                 z3="-4.654216"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.767354"
                                 y3="-8.734933"
                                 z3="-2.786992"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.461877"
                                 y3="-6.371431"
                                 z3="-2.346087"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.6758"
                                 y3="-5.482675"
                                 z3="-4.766716"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.423513"
                                 y3="-3.808055"
                                 z3="-1.411806"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="3.393352"
                                 y3="-4.155146"
                                 z3="-2.881119"/>
                           <atom elementType="Mo"
                                 id="a14"
                                 x3="4.914827"
                                 y3="-7.177344"
                                 z3="-1.513216"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.29015"
                                 y3="-2.69121"
                                 z3="-3.899557"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="4.352959"
                                 y3="-8.862232"
                                 z3="-1.375762"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.208715"
                                 y3="-6.069897"
                                 z3="0.143855"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="0.622935"
                                 y3="-6.363305"
                                 z3="-1.985858"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="6.054487"
                                 y3="-6.579482"
                                 z3="0.565575"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.622184"
                                 y3="-8.735724"
                                 z3="-2.288842"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="6.101005"
                                 y3="-7.102433"
                                 z3="-2.860654"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.523653"
                                 y3="-5.479707"
                                 z3="-0.237454"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.99396"
                                 y3="-6.219366"
                                 z3="-4.903899"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="H6Mo3O14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">511.81159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.453,-7.1028,-.1609;5.0894,-4.1598,-2.2978;5.2853,-5.9116,-4.1105;1.5427,-6.9987,-3.7859;1.8989,-5.1238,-3.9762;2.8468,-7.413,-4.9847;1.1349,-5.5819,-1.6879;.0405,-7.333,-4.6542;1.7674,-8.7349,-2.787;3.4619,-6.3714,-2.3461;4.6758,-5.4827,-4.7667;2.4235,-3.8081,-1.4118;3.3934,-4.1551,-2.8811;4.9148,-7.1773,-1.5132;3.2902,-2.6912,-3.8996;4.353,-8.8622,-1.3758;4.2087,-6.0699,.1439;.6229,-6.3633,-1.9859;6.0545,-6.5795,.5656;2.6222,-8.7357,-2.2888;6.101,-7.1024,-2.8607;3.5237,-5.4797,-.2375;3.994,-6.2194,-4.9039;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-6.16656144</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099459</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">0.00032909</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">0.00099459</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032909</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00295840</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">0.00123015</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">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="23">15.99491400 15.99491400 1.00782500 97.90540600 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.00782500 15.99491400 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">5906.5805 7765.8939 10799.4625</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">44.653</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">34.559</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">68.010</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">147.223</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">75.814</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">77.592</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">70.800</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">76.762</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.795622</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="63">-104.771 -70.965 -27.611 5.185 59.328 78.352 91.178 113.846 119.502 135.065 141.241 165.021 177.700 195.013 210.893 214.425 221.579 226.790 235.389 243.706 251.743 267.591 273.726 288.345 307.934 308.930 320.161 333.634 346.206 360.711 383.844 409.186 417.393 421.435 429.645 473.015 502.055 505.886 528.229 542.045 574.934 600.565 672.448 723.897 732.657 792.498 799.785 800.707 823.206 840.893 849.472 856.930 879.556 900.021 923.835 944.870 1629.567 2950.642 3348.701 3406.682 3566.195 3574.272 3598.167</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.058 -0.096 -0.113 -0.070 0.037 0.297 -0.004 -0.071 0.146 0.004 -0.012 0.019 -0.043 -0.049 0.044 0.067 -0.029 0.085 -0.143 0.011 -0.052 0.039 -0.023 -0.040 -0.007 -0.019 0.029 -0.098 0.058 0.195 -0.034 0.056 0.229 -0.204 0.352 -0.262 0.030 0.010 0.007 0.000 -0.006 -0.026 0.226 -0.162 -0.264 0.051 -0.028 -0.124 0.059 -0.162 0.106 -0.062 -0.063 0.014 0.131 -0.110 -0.064 0.017 -0.042 -0.014 -0.186 0.204 -0.216 -0.000 -0.206 0.164 -0.017 0.058 0.127 -0.079 -0.217 0.181 -0.013 0.266 -0.043 -0.008 0.100 -0.019 -0.027 0.010 -0.004 -0.166 -0.012 0.114 -0.062 0.127 -0.093 0.064 -0.022 0.046 -0.077 0.023 0.074 0.078 -0.061 -0.156 0.202 0.110 -0.106 -0.024 0.041 -0.018 -0.055 0.206 -0.106 -0.013 0.061 -0.026 0.032 -0.063 0.035 -0.112 -0.115 -0.269 -0.113 -0.032 -0.113 -0.011 -0.054 -0.019 0.221 -0.197 0.241 -0.109 -0.259 0.194 0.045 -0.059 -0.093 0.264 -0.119 0.277 -0.022 -0.079 -0.031 -0.020 0.020 0.005 0.099 0.322 0.006 0.100 -0.086 0.054 -0.091 -0.089 0.023 -0.151 0.016 -0.109 -0.176 -0.027 0.137 -0.121 0.081 -0.108 -0.079 -0.228 0.027 -0.144 0.129 -0.156 -0.095 -0.119 -0.285 0.007 -0.054 0.015 -0.141 -0.021 0.108 0.140 -0.018 0.034 0.106 -0.097 0.038 0.059 0.090 0.059 0.115 -0.154 -0.059 0.199 0.078 0.189 -0.031 0.067 0.058 -0.019 -0.281 0.071 0.043 0.325 -0.025 -0.185 -0.006 -0.158 0.015 0.025 0.012 -0.031 0.064 0.052 -0.140 -0.026 0.038 0.120 -0.272 -0.032 0.054 0.268 -0.151 -0.045 0.022 0.100 -0.034 -0.013 -0.057 -0.020 -0.053 0.004 0.104 -0.076 0.105 -0.152 -0.057 -0.089 0.058 0.023 -0.225 -0.101 0.009 0.012 0.018 0.069 0.181 -0.084 0.041 0.140 0.091 -0.068 0.080 0.013 0.025 0.005 0.020 -0.029 0.054 -0.256 -0.012 -0.019 -0.106 0.003 0.071 0.352 0.216 -0.005 -0.145 -0.047 -0.124 0.303 -0.156 -0.019 -0.110 0.017 0.026 -0.099 0.005 -0.059 0.308 0.183 0.017 -0.039 -0.003 0.106 0.065 0.117 -0.201 0.011 -0.082 -0.037 -0.068 0.044 -0.024 0.096 -0.020 0.019 -0.046 0.037 0.116 0.034 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                               dictRef="a:dipolederivZ"
                               size="3"
                               units="nonsi:hartree">-0.093 -0.014 -0.043</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="3"
                               units="nonsi2:km.mol-1">21.729 1.796 7.417</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="3"
                               units="nonsi:hartree">0.00330580 0.00604227 0.00741544</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="3"
                               units="nonsi:hartree">17.139135 22.238916 48.215230</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">5906.5805 7765.8939 10799.4625</array>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                     <module cmlx:templateRef="energies">
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                        <list cmlx:templateRef="entropy">
                           <scalar dataType="xsd:double"
                                   dictRef="cc:transl"
                                   units="nonsi2:cal.mol-1.K-1">44.653</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">34.559</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">80.240</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">159.453</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">77.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">79.388</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">76.699</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">82.661</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="6.452991"
                        y3="-7.102835"
                        z3="-0.160906"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.089435"
                        y3="-4.159761"
                        z3="-2.297756"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.285285"
                        y3="-5.911556"
                        z3="-4.110535"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.542692"
                        y3="-6.998693"
                        z3="-3.785856"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.898935"
                        y3="-5.123785"
                        z3="-3.976185"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.846803"
                        y3="-7.413007"
                        z3="-4.984698"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.13489"
                        y3="-5.581889"
                        z3="-1.687919"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.040455"
                        y3="-7.332964"
                        z3="-4.654216"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.767354"
                        y3="-8.734933"
                        z3="-2.786992"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.461877"
                        y3="-6.371431"
                        z3="-2.346087"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.6758"
                        y3="-5.482675"
                        z3="-4.766716"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.423513"
                        y3="-3.808055"
                        z3="-1.411806"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="3.393352"
                        y3="-4.155146"
                        z3="-2.881119"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="4.914827"
                        y3="-7.177344"
                        z3="-1.513216"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.29015"
                        y3="-2.69121"
                        z3="-3.899557"/>
                  <atom elementType="O"
                        id="a16"
                        x3="4.352959"
                        y3="-8.862232"
                        z3="-1.375762"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.208715"
                        y3="-6.069897"
                        z3="0.143855"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.622935"
                        y3="-6.363305"
                        z3="-1.985858"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.054487"
                        y3="-6.579482"
                        z3="0.565575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.622184"
                        y3="-8.735724"
                        z3="-2.288842"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.101005"
                        y3="-7.102433"
                        z3="-2.860654"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.523653"
                        y3="-5.479707"
                        z3="-0.237454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.99396"
                        y3="-6.219366"
                        z3="-4.903899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="H6Mo3O14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">511.81159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/3Mo.5H2O.9O/h;;;5*1H2;;;;;;;;;/q;2*+2;;;;;;;;;;;;;;/p-4/rH4Mo3O13.H2O/c4-1(5,6,7)15-3(12,13,14)16-2(8,9,10)11;/h4-5,8-9H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13;4;14;11;1;18;9;17;2;5;6;8;10;12;15;16;21/rA:23nOO1HMoOO1HO1OOOO1MoMoO1O1OOHHO1HH/rB:;;;s4;s4;;s4;s4;;s3;;s2s5s10s12;s1s10;s13;s14;s14;s4s7;s1;s9;s14;s17;s11;/rC:6.453,-7.1028,-.1609;5.0894,-4.1598,-2.2978;5.2853,-5.9116,-4.1105;1.5427,-6.9987,-3.7859;1.8989,-5.1238,-3.9762;2.8468,-7.413,-4.9847;1.1349,-5.5819,-1.6879;.0405,-7.333,-4.6542;1.7674,-8.7349,-2.787;3.4619,-6.3714,-2.3461;4.6758,-5.4827,-4.7667;2.4235,-3.8081,-1.4118;3.3934,-4.1551,-2.8811;4.9148,-7.1773,-1.5132;3.2902,-2.6912,-3.8996;4.353,-8.8622,-1.3758;4.2087,-6.0699,.1439;.6229,-6.3633,-1.9859;6.0545,-6.5795,.5656;2.6222,-8.7357,-2.2888;6.101,-7.1024,-2.8607;3.5237,-5.4797,-.2375;3.994,-6.2194,-4.9039;/R:/0/N:4,14,13,9,18,6,8,1,17,16,21,2,12,15,5,10;11/E:(1,2)(4,5,8,9)(6,7,10,11)(12,13,14)(15,16);/CRV:6.1,7.1,10.1,11.1,12.1,13.1,14.1;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</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">-5.958 -5.850 -5.786 -5.676 -5.638 -5.580 -5.498 -5.400 -5.340 -4.949 -2.315 -2.147 -1.912 -1.880 -1.630 -1.513 -1.393 -1.193 -1.126 -0.251</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">0.00000000015425</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00009951715726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00006797431068</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.8618 -0.8458 0.3457 2.1828 -0.9673 -0.8752 0.2885 -0.8165 -0.8629 -0.9825 -0.7373 -0.8600 1.9598 2.2010 -0.8512 -0.8578 -0.9127 -0.9002 0.2829 0.2866 -0.8656 0.2846 0.3647</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="23">1.8761 1.9678 0.5361 0.1761 1.9397 1.9585 0.5850 1.9707 1.8676 1.9503 1.8436 1.9694 0.1854 0.1350 1.9633 1.9748 1.8692 1.8672 0.5933 0.5755 1.9695 0.5928 0.4926</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="23">4.9595 4.8600 0.1181 -0.1180 5.0096 4.8976 0.1265 4.8271 4.9716 5.0105 4.8603 4.8722 0.0225 -0.0775 4.8712 4.8630 5.0172 5.0089 0.1238 0.1379 4.8776 0.1226 0.1427</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="23">0.0261 0.0179 0.0000 3.7591 0.0180 0.0191 0.0000 0.0187 0.0237 0.0216 0.0333 0.0184 3.8322 3.7415 0.0167 0.0200 0.0263 0.0242 0.0000 0.0000 0.0184 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="23">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 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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O H Mo O O H O O O O O Mo Mo O O O O H H O H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="23">-0.715138 -0.983132 0.048329 2.626751 -1.065067 -0.902430 0.006012 -0.947043 -0.712374 -1.039750 -0.358825 -0.926295 2.571425 2.583207 -0.995660 -0.920961 -0.705194 -0.755474 0.036307 0.020170 -0.921032 0.015946 0.040228</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="23">-0.925025 -0.863488 0.291365 2.032009 -0.890544 -0.824039 0.296208 -0.800011 -0.884990 -0.654670 -0.741041 -0.818611 1.979993 1.939535 -0.871617 -0.790315 -0.952297 -0.975623 0.373394 0.297013 -0.791207 0.305676 0.268285</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="23">-0.973840 -0.913042 0.431408 2.101324 -0.950058 -0.899778 0.345448 -0.809504 -0.921973 -0.733607 -0.822998 -0.884107 2.028449 2.091939 -0.858033 -0.875268 -1.059045 -0.992592 0.422276 0.385020 -0.863273 0.411698 0.339555</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-62.50360636 118.15619818 52.15683179</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">143.48492283</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">154.49339868 423.69524788 162.23586848 -416.77204722 -348.94999552 262.27864854</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-96.0445</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-2.6153</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">94.2697</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-137.3556</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-26.0550</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-167.8007</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
