<?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">Oct25-2023 19:16:45</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Molybdenum (TZP, 3d frozen)</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="H"
                        id="a1"
                        x3="5.7953"
                        y3="-5.9698"
                        z3="-3.5695"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.3027"
                        y3="-10.3642"
                        z3="-3.1693"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.3488"
                        y3="-6.4849"
                        z3="-2.8799"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="1.8727"
                        y3="-7.4144"
                        z3="-3.8484"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.9864"
                        y3="-5.3960"
                        z3="-3.8747"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.1447"
                        y3="-7.6046"
                        z3="-5.0805"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.7564"
                        y3="-6.7265"
                        z3="-1.8323"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.3596"
                        y3="-7.6075"
                        z3="-4.7290"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.9802"
                        y3="-8.9611"
                        z3="-2.8389"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.6872"
                        y3="-6.7380"
                        z3="-2.3688"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.6656"
                        y3="-5.1824"
                        z3="-4.4378"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.0017"
                        y3="-4.3664"
                        z3="-1.4953"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.6046"
                        y3="-10.8646"
                        z3="-2.3762"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.9472"
                        y3="-10.9255"
                        z3="-0.8825"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.4685"
                        y3="-10.8271"
                        z3="0.3005"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.4650"
                        y3="-8.5040"
                        z3="-0.9911"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.8018"
                        y3="-6.5477"
                        z3="0.2710"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="3.4088"
                        y3="-4.3803"
                        z3="-3.0192"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.4488"
                        y3="-5.9169"
                        z3="-0.1027"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.4793"
                        y3="-10.0773"
                        z3="-0.9406"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.1177"
                        y3="-8.3682"
                        z3="-0.1330"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="5.1975"
                        y3="-6.8260"
                        z3="-1.3598"/>
                  <atom elementType="O"
                        id="a23"
                        x3="3.2612"
                        y3="-2.7440"
                        z3="-3.6187"/>
                  <atom elementType="O"
                        id="a24"
                        x3="4.7271"
                        y3="-4.3616"
                        z3="-1.7753"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.1568"
                        y3="-5.8283"
                        z3="-1.6180"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1729"
                        y3="-7.3442"
                        z3="-1.1594"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3715"
                        y3="-3.9331"
                        z3="-0.7002"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1987"
                        y3="-5.9599"
                        z3="-4.8392"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.8934"
                        y3="-7.6315"
                        z3="0.0466"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2157"
                        y3="-5.8192"
                        z3="-0.0248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
               </bondArray>
               <formula concise="H8Mo4O18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">671.7492</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.7953,-5.9698,-3.5695;3.3027,-10.3642,-3.1693;6.3488,-6.4849,-2.8799;1.8727,-7.4144,-3.8484;1.9864,-5.396,-3.8747;3.1447,-7.6046,-5.0805;.7564,-6.7265,-1.8323;.3596,-7.6075,-4.729;1.9802,-8.9611,-2.8389;3.6872,-6.738,-2.3688;4.6656,-5.1824,-4.4378;2.0017,-4.3664,-1.4953;3.6046,-10.8646,-2.3762;.9472,-10.9255,-.8825;3.4685,-10.8271,.3005;5.465,-8.504,-.9911;3.8018,-6.5477,.271;3.4088,-4.3803,-3.0192;6.4488,-5.9169,-.1027;2.4793,-10.0773,-.9406;2.1177,-8.3682,-.133;5.1975,-6.826,-1.3598;3.2612,-2.744,-3.6187;4.7271,-4.3616,-1.7753;1.1568,-5.8283,-1.618;1.1729,-7.3442,-1.1594;2.3715,-3.9331,-.7002;4.1987,-5.9599,-4.8392;2.8934,-7.6315,.0466;3.2157,-5.8192,-.0248;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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="2520" startLine="2518">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2524" startLine="2522">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2533" startLine="2526">
                     <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="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">Oct25-2023 19:16:44</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="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">Oct25-2023 19:16:44</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="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">Oct25-2023 19:16:43</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">3d</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">-8.01531135</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12413126</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">0.02566030</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">0.12413126</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02566030</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09414847</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">0.02346440</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="H"
                                 id="a1"
                                 x3="5.796405"
                                 y3="-6.063948"
                                 z3="-3.588145"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.298749"
                                 y3="-10.375995"
                                 z3="-3.169053"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.374668"
                                 y3="-6.488582"
                                 z3="-2.867931"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.891946"
                                 y3="-7.411088"
                                 z3="-3.838376"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.986903"
                                 y3="-5.397328"
                                 z3="-3.86908"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.14054"
                                 y3="-7.602594"
                                 z3="-5.085542"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.812041"
                                 y3="-6.739102"
                                 z3="-1.802048"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.371607"
                                 y3="-7.604127"
                                 z3="-4.701214"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.990943"
                                 y3="-8.959764"
                                 z3="-2.840939"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.691495"
                                 y3="-6.716016"
                                 z3="-2.361121"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.641562"
                                 y3="-5.141314"
                                 z3="-4.464246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.997201"
                                 y3="-4.353125"
                                 z3="-1.496967"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.580788"
                                 y3="-10.888826"
                                 z3="-2.377519"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.938185"
                                 y3="-10.916096"
                                 z3="-0.897283"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.436492"
                                 y3="-10.838526"
                                 z3="0.294704"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.457501"
                                 y3="-8.488353"
                                 z3="-0.972784"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.768432"
                                 y3="-6.535579"
                                 z3="0.269851"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.403977"
                                 y3="-4.370758"
                                 z3="-3.020545"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.407112"
                                 y3="-5.919048"
                                 z3="-0.11213"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.469891"
                                 y3="-10.079741"
                                 z3="-0.949312"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.108791"
                                 y3="-8.378476"
                                 z3="-0.142166"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.216716"
                                 y3="-6.791115"
                                 z3="-1.328659"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.237992"
                                 y3="-2.737177"
                                 z3="-3.62344"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.712961"
                                 y3="-4.332914"
                                 z3="-1.795207"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.23635"
                                 y3="-5.849506"
                                 z3="-1.593825"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.252644"
                                 y3="-7.370735"
                                 z3="-1.156696"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.372083"
                                 y3="-3.931597"
                                 z3="-0.698984"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.180839"
                                 y3="-5.935956"
                                 z3="-4.836093"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.88367"
                                 y3="-7.630575"
                                 z3="0.039721"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.179317"
                                 y3="-5.827238"
                                 z3="-0.061971"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.7964,-6.0639,-3.5881;3.2987,-10.376,-3.1691;6.3747,-6.4886,-2.8679;1.8919,-7.4111,-3.8384;1.9869,-5.3973,-3.8691;3.1405,-7.6026,-5.0855;.812,-6.7391,-1.802;.3716,-7.6041,-4.7012;1.9909,-8.9598,-2.8409;3.6915,-6.716,-2.3611;4.6416,-5.1413,-4.4642;1.9972,-4.3531,-1.497;3.5808,-10.8888,-2.3775;.9382,-10.9161,-.8973;3.4365,-10.8385,.2947;5.4575,-8.4884,-.9728;3.7684,-6.5356,.2699;3.404,-4.3708,-3.0205;6.4071,-5.919,-.1121;2.4699,-10.0797,-.9493;2.1088,-8.3785,-.1422;5.2167,-6.7911,-1.3287;3.238,-2.7372,-3.6234;4.713,-4.3329,-1.7952;1.2364,-5.8495,-1.5938;1.2526,-7.3707,-1.1567;2.3721,-3.9316,-.699;4.1808,-5.936,-4.8361;2.8837,-7.6306,.0397;3.1793,-5.8272,-.062;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.02810863</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09395159</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">0.01852444</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">0.09395159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01852444</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12153513</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">0.05053758</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="H"
                                 id="a1"
                                 x3="5.828216"
                                 y3="-6.028589"
                                 z3="-3.520613"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.273398"
                                 y3="-10.368447"
                                 z3="-3.19738"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.415346"
                                 y3="-6.455499"
                                 z3="-2.846787"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.931549"
                                 y3="-7.408174"
                                 z3="-3.792203"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.00083"
                                 y3="-5.409159"
                                 z3="-3.876305"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.167019"
                                 y3="-7.644134"
                                 z3="-5.036027"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.756478"
                                 y3="-6.663523"
                                 z3="-1.845882"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.407928"
                                 y3="-7.615891"
                                 z3="-4.647047"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.024546"
                                 y3="-8.954896"
                                 z3="-2.793764"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.690835"
                                 y3="-6.663448"
                                 z3="-2.330745"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.593395"
                                 y3="-5.143608"
                                 z3="-4.525906"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.015196"
                                 y3="-4.28125"
                                 z3="-1.522559"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.52171"
                                 y3="-10.941924"
                                 z3="-2.437745"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.958382"
                                 y3="-10.931169"
                                 z3="-0.892308"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.465499"
                                 y3="-10.960061"
                                 z3="0.22952"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.428977"
                                 y3="-8.47573"
                                 z3="-0.961224"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.747972"
                                 y3="-6.556382"
                                 z3="0.329947"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.423874"
                                 y3="-4.370646"
                                 z3="-3.045982"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.304165"
                                 y3="-5.978301"
                                 z3="-0.170529"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.499481"
                                 y3="-10.127283"
                                 z3="-0.958575"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.193779"
                                 y3="-8.479873"
                                 z3="-0.05377"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.262421"
                                 y3="-6.737705"
                                 z3="-1.249769"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.249378"
                                 y3="-2.74438"
                                 z3="-3.68381"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.707341"
                                 y3="-4.287825"
                                 z3="-1.841032"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.163588"
                                 y3="-5.753168"
                                 z3="-1.688068"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.19796"
                                 y3="-7.268497"
                                 z3="-1.165907"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.414397"
                                 y3="-3.881686"
                                 z3="-0.725582"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.100662"
                                 y3="-5.941776"
                                 z3="-4.8411"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.957976"
                                 y3="-7.693963"
                                 z3="0.117377"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.1355"
                                 y3="-5.908212"
                                 z3="-0.073225"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.8282,-6.0286,-3.5206;3.2734,-10.3684,-3.1974;6.4153,-6.4555,-2.8468;1.9315,-7.4082,-3.7922;2.0008,-5.4092,-3.8763;3.167,-7.6441,-5.036;.7565,-6.6635,-1.8459;.4079,-7.6159,-4.647;2.0245,-8.9549,-2.7938;3.6908,-6.6634,-2.3307;4.5934,-5.1436,-4.5259;2.0152,-4.2812,-1.5226;3.5217,-10.9419,-2.4377;.9584,-10.9312,-.8923;3.4655,-10.9601,.2295;5.429,-8.4757,-.9612;3.748,-6.5564,.3299;3.4239,-4.3706,-3.046;6.3042,-5.9783,-.1705;2.4995,-10.1273,-.9586;2.1938,-8.4799,-.0538;5.2624,-6.7377,-1.2498;3.2494,-2.7444,-3.6838;4.7073,-4.2878,-1.841;1.1636,-5.7532,-1.6881;1.198,-7.2685,-1.1659;2.4144,-3.8817,-.7256;4.1007,-5.9418,-4.8411;2.958,-7.694,.1174;3.1355,-5.9082,-.0732;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.02605781</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12535535</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">0.02932257</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">0.12535535</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02932257</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05916279</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">0.01481983</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="H"
                                 id="a1"
                                 x3="5.810086"
                                 y3="-6.036725"
                                 z3="-3.539829"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.300186"
                                 y3="-10.365292"
                                 z3="-3.186951"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.399823"
                                 y3="-6.471701"
                                 z3="-2.85796"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.927891"
                                 y3="-7.406294"
                                 z3="-3.792994"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.995503"
                                 y3="-5.404484"
                                 z3="-3.87311"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.162864"
                                 y3="-7.631054"
                                 z3="-5.046998"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.7640"
                                 y3="-6.674547"
                                 z3="-1.830379"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.399626"
                                 y3="-7.610976"
                                 z3="-4.646351"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.020198"
                                 y3="-8.954071"
                                 z3="-2.793251"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.688285"
                                 y3="-6.665533"
                                 z3="-2.334455"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.595334"
                                 y3="-5.140207"
                                 z3="-4.528962"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.014084"
                                 y3="-4.28838"
                                 z3="-1.519346"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.543041"
                                 y3="-10.934702"
                                 z3="-2.421867"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.950653"
                                 y3="-10.935889"
                                 z3="-0.896541"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.464813"
                                 y3="-10.94911"
                                 z3="0.244158"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.42875"
                                 y3="-8.484616"
                                 z3="-0.974882"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.732887"
                                 y3="-6.555352"
                                 z3="0.303644"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.425071"
                                 y3="-4.371604"
                                 z3="-3.043031"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.362823"
                                 y3="-5.946804"
                                 z3="-0.111366"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.493775"
                                 y3="-10.120562"
                                 z3="-0.953721"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.169948"
                                 y3="-8.464513"
                                 z3="-0.067564"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.253915"
                                 y3="-6.75464"
                                 z3="-1.263846"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.251105"
                                 y3="-2.741507"
                                 z3="-3.67417"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.724512"
                                 y3="-4.295917"
                                 z3="-1.829361"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.170954"
                                 y3="-5.766741"
                                 z3="-1.663793"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.206357"
                                 y3="-7.27764"
                                 z3="-1.162119"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.412838"
                                 y3="-3.896212"
                                 z3="-0.718487"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.111579"
                                 y3="-5.941226"
                                 z3="-4.853153"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.932547"
                                 y3="-7.683747"
                                 z3="0.094458"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.124351"
                                 y3="-5.905153"
                                 z3="-0.104772"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.8101,-6.0367,-3.5398;3.3002,-10.3653,-3.187;6.3998,-6.4717,-2.858;1.9279,-7.4063,-3.793;1.9955,-5.4045,-3.8731;3.1629,-7.6311,-5.047;.764,-6.6745,-1.8304;.3996,-7.611,-4.6464;2.0202,-8.9541,-2.7933;3.6883,-6.6655,-2.3345;4.5953,-5.1402,-4.529;2.0141,-4.2884,-1.5193;3.543,-10.9347,-2.4219;.9507,-10.9359,-.8965;3.4648,-10.9491,.2442;5.4287,-8.4846,-.9749;3.7329,-6.5554,.3036;3.4251,-4.3716,-3.043;6.3628,-5.9468,-.1114;2.4938,-10.1206,-.9537;2.1699,-8.4645,-.0676;5.2539,-6.7546,-1.2638;3.2511,-2.7415,-3.6742;4.7245,-4.2959,-1.8294;1.171,-5.7667,-1.6638;1.2064,-7.2776,-1.1621;2.4128,-3.8962,-.7185;4.1116,-5.9412,-4.8532;2.9325,-7.6837,.0945;3.1244,-5.9052,-.1048;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.03709836</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03337508</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">0.00680636</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">0.03337508</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00680636</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08735992</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">0.02597645</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="H"
                                 id="a1"
                                 x3="5.795329"
                                 y3="-6.05481"
                                 z3="-3.559951"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.313325"
                                 y3="-10.367665"
                                 z3="-3.177955"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.383933"
                                 y3="-6.483655"
                                 z3="-2.871028"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.915023"
                                 y3="-7.399889"
                                 z3="-3.810355"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.987424"
                                 y3="-5.396393"
                                 z3="-3.873198"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.143995"
                                 y3="-7.610684"
                                 z3="-5.074146"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.801272"
                                 y3="-6.723401"
                                 z3="-1.797486"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.380819"
                                 y3="-7.593867"
                                 z3="-4.655612"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.011096"
                                 y3="-8.951219"
                                 z3="-2.815603"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.681026"
                                 y3="-6.674062"
                                 z3="-2.349329"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.62393"
                                 y3="-5.134779"
                                 z3="-4.502641"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.000843"
                                 y3="-4.30824"
                                 z3="-1.521741"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.567601"
                                 y3="-10.908873"
                                 z3="-2.396162"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.947458"
                                 y3="-10.923696"
                                 z3="-0.903457"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.454617"
                                 y3="-10.876795"
                                 z3="0.268767"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.423357"
                                 y3="-8.49481"
                                 z3="-0.971835"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.736875"
                                 y3="-6.54404"
                                 z3="0.295068"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.420371"
                                 y3="-4.37142"
                                 z3="-3.03853"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.355617"
                                 y3="-5.958062"
                                 z3="-0.125562"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.48151"
                                 y3="-10.089502"
                                 z3="-0.956254"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.133028"
                                 y3="-8.414051"
                                 z3="-0.112518"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.238329"
                                 y3="-6.773917"
                                 z3="-1.283521"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.251177"
                                 y3="-2.737731"
                                 z3="-3.659527"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.722713"
                                 y3="-4.307881"
                                 z3="-1.81965"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.235171"
                                 y3="-5.836283"
                                 z3="-1.592716"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.23415"
                                 y3="-7.3650"
                                 z3="-1.15907"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.391082"
                                 y3="-3.914421"
                                 z3="-0.717173"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.16004"
                                 y3="-5.944536"
                                 z3="-4.834915"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.902619"
                                 y3="-7.646349"
                                 z3="0.06587"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.144069"
                                 y3="-5.869168"
                                 z3="-0.096771"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.7953,-6.0548,-3.56;3.3133,-10.3677,-3.178;6.3839,-6.4837,-2.871;1.915,-7.3999,-3.8104;1.9874,-5.3964,-3.8732;3.144,-7.6107,-5.0741;.8013,-6.7234,-1.7975;.3808,-7.5939,-4.6556;2.0111,-8.9512,-2.8156;3.681,-6.6741,-2.3493;4.6239,-5.1348,-4.5026;2.0008,-4.3082,-1.5217;3.5676,-10.9089,-2.3962;.9475,-10.9237,-.9035;3.4546,-10.8768,.2688;5.4234,-8.4948,-.9718;3.7369,-6.544,.2951;3.4204,-4.3714,-3.0385;6.3556,-5.9581,-.1256;2.4815,-10.0895,-.9563;2.133,-8.4141,-.1125;5.2383,-6.7739,-1.2835;3.2512,-2.7377,-3.6595;4.7227,-4.3079,-1.8196;1.2352,-5.8363,-1.5927;1.2342,-7.365,-1.1591;2.3911,-3.9144,-.7172;4.16,-5.9445,-4.8349;2.9026,-7.6463,.0659;3.1441,-5.8692,-.0968;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.03822287</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02190741</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">0.00606298</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">0.02190741</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00606298</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03085500</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">0.00876042</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="H"
                                 id="a1"
                                 x3="5.789949"
                                 y3="-6.066009"
                                 z3="-3.560932"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.329863"
                                 y3="-10.36808"
                                 z3="-3.177396"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.379832"
                                 y3="-6.49473"
                                 z3="-2.873967"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.924142"
                                 y3="-7.397491"
                                 z3="-3.802182"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.981981"
                                 y3="-5.396923"
                                 z3="-3.872705"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.145562"
                                 y3="-7.611044"
                                 z3="-5.074221"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.809062"
                                 y3="-6.707767"
                                 z3="-1.793458"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.383835"
                                 y3="-7.595642"
                                 z3="-4.636804"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.023287"
                                 y3="-8.950686"
                                 z3="-2.808003"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.67599"
                                 y3="-6.66062"
                                 z3="-2.34995"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.616171"
                                 y3="-5.128452"
                                 z3="-4.509897"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.999882"
                                 y3="-4.312404"
                                 z3="-1.517914"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.578998"
                                 y3="-10.909076"
                                 z3="-2.394139"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.955123"
                                 y3="-10.931742"
                                 z3="-0.909296"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.460713"
                                 y3="-10.87271"
                                 z3="0.269933"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.410352"
                                 y3="-8.501807"
                                 z3="-0.974831"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.72109"
                                 y3="-6.548615"
                                 z3="0.29382"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.419784"
                                 y3="-4.374341"
                                 z3="-3.038209"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.341022"
                                 y3="-5.97699"
                                 z3="-0.127274"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.485628"
                                 y3="-10.089278"
                                 z3="-0.957607"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.12614"
                                 y3="-8.416836"
                                 z3="-0.116587"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.237966"
                                 y3="-6.779833"
                                 z3="-1.276675"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.245859"
                                 y3="-2.739907"
                                 z3="-3.658347"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.724671"
                                 y3="-4.305294"
                                 z3="-1.820427"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.23374"
                                 y3="-5.811504"
                                 z3="-1.610457"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.254257"
                                 y3="-7.334145"
                                 z3="-1.148585"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.395716"
                                 y3="-3.926501"
                                 z3="-0.711971"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.157853"
                                 y3="-5.944797"
                                 z3="-4.835494"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.894788"
                                 y3="-7.643603"
                                 z3="0.062135"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.134545"
                                 y3="-5.878372"
                                 z3="-0.115562"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.7899,-6.066,-3.5609;3.3299,-10.3681,-3.1774;6.3798,-6.4947,-2.874;1.9241,-7.3975,-3.8022;1.982,-5.3969,-3.8727;3.1456,-7.611,-5.0742;.8091,-6.7078,-1.7935;.3838,-7.5956,-4.6368;2.0233,-8.9507,-2.808;3.676,-6.6606,-2.35;4.6162,-5.1285,-4.5099;1.9999,-4.3124,-1.5179;3.579,-10.9091,-2.3941;.9551,-10.9317,-.9093;3.4607,-10.8727,.2699;5.4104,-8.5018,-.9748;3.7211,-6.5486,.2938;3.4198,-4.3743,-3.0382;6.341,-5.977,-.1273;2.4856,-10.0893,-.9576;2.1261,-8.4168,-.1166;5.238,-6.7798,-1.2767;3.2459,-2.7399,-3.6583;4.7247,-4.3053,-1.8204;1.2337,-5.8115,-1.6105;1.2543,-7.3341,-1.1486;2.3957,-3.9265,-.712;4.1579,-5.9448,-4.8355;2.8948,-7.6436,.0621;3.1345,-5.8784,-.1156;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.03919775</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02367742</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">0.00547850</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">0.02367742</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547850</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02763613</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">0.00989530</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="H"
                                 id="a1"
                                 x3="5.788901"
                                 y3="-6.087141"
                                 z3="-3.564096"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.350041"
                                 y3="-10.364185"
                                 z3="-3.181365"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.373457"
                                 y3="-6.522367"
                                 z3="-2.875065"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.932236"
                                 y3="-7.391244"
                                 z3="-3.794998"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.972024"
                                 y3="-5.393191"
                                 z3="-3.872147"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.149524"
                                 y3="-7.604274"
                                 z3="-5.073339"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.807219"
                                 y3="-6.701455"
                                 z3="-1.789289"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.386384"
                                 y3="-7.596153"
                                 z3="-4.618973"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.040981"
                                 y3="-8.948734"
                                 z3="-2.802413"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.665856"
                                 y3="-6.642439"
                                 z3="-2.355558"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.609037"
                                 y3="-5.128305"
                                 z3="-4.514884"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.003603"
                                 y3="-4.313136"
                                 z3="-1.508983"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.600545"
                                 y3="-10.899599"
                                 z3="-2.395277"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.971766"
                                 y3="-10.941472"
                                 z3="-0.916853"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.476151"
                                 y3="-10.854105"
                                 z3="0.270384"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.388711"
                                 y3="-8.514853"
                                 z3="-0.968595"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.70528"
                                 y3="-6.551224"
                                 z3="0.293421"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.419507"
                                 y3="-4.377922"
                                 z3="-3.038279"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.327291"
                                 y3="-5.996849"
                                 z3="-0.127639"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.494896"
                                 y3="-10.083776"
                                 z3="-0.961909"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.116708"
                                 y3="-8.413241"
                                 z3="-0.124768"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.229251"
                                 y3="-6.795904"
                                 z3="-1.274849"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.244295"
                                 y3="-2.743249"
                                 z3="-3.65817"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.729599"
                                 y3="-4.305583"
                                 z3="-1.821012"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.219677"
                                 y3="-5.796502"
                                 z3="-1.619789"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.258465"
                                 y3="-7.317882"
                                 z3="-1.136442"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.40778"
                                 y3="-3.929786"
                                 z3="-0.705589"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.153892"
                                 y3="-5.948069"
                                 z3="-4.839091"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.884598"
                                 y3="-7.633124"
                                 z3="0.058627"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.130125"
                                 y3="-5.879436"
                                 z3="-0.13006"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH4Mo3O12.H2MoO5.H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4,5)6;/h6-7,10-11H;2-3H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.7889,-6.0871,-3.5641;3.35,-10.3642,-3.1814;6.3735,-6.5224,-2.8751;1.9322,-7.3912,-3.795;1.972,-5.3932,-3.8721;3.1495,-7.6043,-5.0733;.8072,-6.7015,-1.7893;.3864,-7.5962,-4.619;2.041,-8.9487,-2.8024;3.6659,-6.6424,-2.3556;4.609,-5.1283,-4.5149;2.0036,-4.3131,-1.509;3.6005,-10.8996,-2.3953;.9718,-10.9415,-.9169;3.4762,-10.8541,.2704;5.3887,-8.5149,-.9686;3.7053,-6.5512,.2934;3.4195,-4.3779,-3.0383;6.3273,-5.9968,-.1276;2.4949,-10.0838,-.9619;2.1167,-8.4132,-.1248;5.2293,-6.7959,-1.2748;3.2443,-2.7432,-3.6582;4.7296,-4.3056,-1.821;1.2197,-5.7965,-1.6198;1.2585,-7.3179,-1.1364;2.4078,-3.9298,-.7056;4.1539,-5.9481,-4.8391;2.8846,-7.6331,.0586;3.1301,-5.8794,-.1301;/R:/0/N:4,18,20,6,8,11,12,23,24,13,21,14,15,5,9;22,3,17,10,16,19;7/E:(2,3)(4,5)(6,7,10,11)(8,9,12,13)(14,15);(2,3)(4,5,6);/CRV:4.1,5.1,8.1,9.1,12.1,13.1;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">-8.04019618</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02062108</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">0.00494513</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">0.02062108</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00494513</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06407242</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">0.02405806</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="H"
                                 id="a1"
                                 x3="5.774029"
                                 y3="-6.124626"
                                 z3="-3.567984"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.395798"
                                 y3="-10.368639"
                                 z3="-3.194329"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.344513"
                                 y3="-6.586439"
                                 z3="-2.882013"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.95598"
                                 y3="-7.370024"
                                 z3="-3.771054"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.946756"
                                 y3="-5.379683"
                                 z3="-3.87517"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.161783"
                                 y3="-7.587024"
                                 z3="-5.064851"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.809155"
                                 y3="-6.675235"
                                 z3="-1.77223"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.397182"
                                 y3="-7.601014"
                                 z3="-4.566008"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.094274"
                                 y3="-8.938577"
                                 z3="-2.780212"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.639558"
                                 y3="-6.583433"
                                 z3="-2.376963"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.606811"
                                 y3="-5.130923"
                                 z3="-4.518924"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.006128"
                                 y3="-4.309241"
                                 z3="-1.498297"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.645571"
                                 y3="-10.895513"
                                 z3="-2.403562"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.00994"
                                 y3="-10.965083"
                                 z3="-0.93838"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.511286"
                                 y3="-10.828882"
                                 z3="0.265015"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.325083"
                                 y3="-8.549154"
                                 z3="-0.956505"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.663971"
                                 y3="-6.563147"
                                 z3="0.291964"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.419878"
                                 y3="-4.383686"
                                 z3="-3.043784"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.293408"
                                 y3="-6.038657"
                                 z3="-0.135496"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.520064"
                                 y3="-10.079114"
                                 z3="-0.975155"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.100075"
                                 y3="-8.417513"
                                 z3="-0.133386"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.197621"
                                 y3="-6.838349"
                                 z3="-1.279144"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.241666"
                                 y3="-2.750071"
                                 z3="-3.669597"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.735272"
                                 y3="-4.298068"
                                 z3="-1.822221"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.206993"
                                 y3="-5.761089"
                                 z3="-1.629984"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.267929"
                                 y3="-7.274788"
                                 z3="-1.101877"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.424963"
                                 y3="-3.919919"
                                 z3="-0.705114"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.162803"
                                 y3="-5.95871"
                                 z3="-4.844933"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.865206"
                                 y3="-7.613938"
                                 z3="0.060471"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.114106"
                                 y3="-5.884661"
                                 z3="-0.157277"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.7H2O.11O/h;;;;7*1H2;;;;;;;;;;;/q;3*+2;;;;;;;;;;;;;;;;;;/p-6/rH6Mo4O17.H2O/c5-1(6,19-2(7,8,9)10)20-4(15,16,17,18)21-3(11,12,13)14;/h7-8,11-12,15-16H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;18;20;22;7;3;13;11;12;17;21;5;6;8;9;10;14;15;16;19;23;24/rA:30nHHOMoOO1OO1OOOOOO1O1O1OMoO1MoOMoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s21;s17;/rC:5.774,-6.1246,-3.568;3.3958,-10.3686,-3.1943;6.3445,-6.5864,-2.882;1.956,-7.37,-3.7711;1.9468,-5.3797,-3.8752;3.1618,-7.587,-5.0649;.8092,-6.6752,-1.7722;.3972,-7.601,-4.566;2.0943,-8.9386,-2.7802;3.6396,-6.5834,-2.377;4.6068,-5.1309,-4.5189;2.0061,-4.3092,-1.4983;3.6456,-10.8955,-2.4036;1.0099,-10.9651,-.9384;3.5113,-10.8289,.265;5.3251,-8.5492,-.9565;3.664,-6.5631,.292;3.4199,-4.3837,-3.0438;6.2934,-6.0387,-.1355;2.5201,-10.0791,-.9752;2.1001,-8.4175,-.1334;5.1976,-6.8383,-1.2791;3.2417,-2.7501,-3.6696;4.7353,-4.2981,-1.8222;1.207,-5.7611,-1.63;1.2679,-7.2748,-1.1019;2.425,-3.9199,-.7051;4.1628,-5.9587,-4.8449;2.8652,-7.6139,.0605;3.1141,-5.8847,-.1573;/R:/0/N:4,20,22,18,6,8,13,21,14,15,3,17,16,19,11,12,23,24,9,5,10;7/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);/CRV:5.1,6.1,9.1,10.1,13.1,14.1,17.1,18.1;</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">-8.04170109</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01459529</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">0.00414334</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">0.01459529</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00414334</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06313643</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">0.02414836</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="H"
                                 id="a1"
                                 x3="5.764522"
                                 y3="-6.148835"
                                 z3="-3.564769"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.436734"
                                 y3="-10.355498"
                                 z3="-3.200882"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.322298"
                                 y3="-6.638489"
                                 z3="-2.888575"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.988886"
                                 y3="-7.347663"
                                 z3="-3.745442"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.934972"
                                 y3="-5.365207"
                                 z3="-3.870715"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.189525"
                                 y3="-7.559276"
                                 z3="-5.04808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.785727"
                                 y3="-6.702945"
                                 z3="-1.757638"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.424547"
                                 y3="-7.599635"
                                 z3="-4.526268"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.14288"
                                 y3="-8.923178"
                                 z3="-2.758249"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.624896"
                                 y3="-6.523779"
                                 z3="-2.385855"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.591416"
                                 y3="-5.134689"
                                 z3="-4.544237"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.028184"
                                 y3="-4.267407"
                                 z3="-1.493017"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.666444"
                                 y3="-10.892443"
                                 z3="-2.411751"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.031471"
                                 y3="-10.9665"
                                 z3="-0.956304"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.530263"
                                 y3="-10.821245"
                                 z3="0.256118"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.261947"
                                 y3="-8.569064"
                                 z3="-0.955779"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.623821"
                                 y3="-6.561299"
                                 z3="0.288179"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.433492"
                                 y3="-4.382252"
                                 z3="-3.05483"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.267242"
                                 y3="-6.08202"
                                 z3="-0.138857"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.536106"
                                 y3="-10.06751"
                                 z3="-0.983255"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.096617"
                                 y3="-8.421829"
                                 z3="-0.122892"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.18215"
                                 y3="-6.857865"
                                 z3="-1.270467"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.253589"
                                 y3="-2.75218"
                                 z3="-3.695273"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.755135"
                                 y3="-4.278989"
                                 z3="-1.838499"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.180589"
                                 y3="-5.790554"
                                 z3="-1.588145"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.223355"
                                 y3="-7.326604"
                                 z3="-1.095985"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.467971"
                                 y3="-3.884358"
                                 z3="-0.70804"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.143305"
                                 y3="-5.965805"
                                 z3="-4.859755"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.857779"
                                 y3="-7.595454"
                                 z3="0.069874"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.091939"
                                 y3="-5.892626"
                                 z3="-0.197611"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7645,-6.1488,-3.5648;3.4367,-10.3555,-3.2009;6.3223,-6.6385,-2.8886;1.9889,-7.3477,-3.7454;1.935,-5.3652,-3.8707;3.1895,-7.5593,-5.0481;.7857,-6.7029,-1.7576;.4245,-7.5996,-4.5263;2.1429,-8.9232,-2.7582;3.6249,-6.5238,-2.3859;4.5914,-5.1347,-4.5442;2.0282,-4.2674,-1.493;3.6664,-10.8924,-2.4118;1.0315,-10.9665,-.9563;3.5303,-10.8212,.2561;5.2619,-8.5691,-.9558;3.6238,-6.5613,.2882;3.4335,-4.3823,-3.0548;6.2672,-6.082,-.1389;2.5361,-10.0675,-.9833;2.0966,-8.4218,-.1229;5.1822,-6.8579,-1.2705;3.2536,-2.7522,-3.6953;4.7551,-4.279,-1.8385;1.1806,-5.7906,-1.5881;1.2234,-7.3266,-1.096;2.468,-3.8844,-.708;4.1433,-5.9658,-4.8598;2.8578,-7.5955,.0699;3.0919,-5.8926,-.1976;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04186298</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03904022</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">0.00703178</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">0.03904022</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00703178</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04260506</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">0.01620776</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="H"
                                 id="a1"
                                 x3="5.759093"
                                 y3="-6.114747"
                                 z3="-3.571336"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.41581"
                                 y3="-10.385359"
                                 z3="-3.189419"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.320915"
                                 y3="-6.606466"
                                 z3="-2.899877"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="1.994386"
                                 y3="-7.353217"
                                 z3="-3.750703"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.940938"
                                 y3="-5.368723"
                                 z3="-3.873929"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.197464"
                                 y3="-7.562277"
                                 z3="-5.049663"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.805061"
                                 y3="-6.703952"
                                 z3="-1.755283"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.436224"
                                 y3="-7.606067"
                                 z3="-4.542094"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.142779"
                                 y3="-8.924375"
                                 z3="-2.757541"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.62942"
                                 y3="-6.531275"
                                 z3="-2.38418"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.607827"
                                 y3="-5.122386"
                                 z3="-4.531385"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.013517"
                                 y3="-4.282797"
                                 z3="-1.498498"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.628847"
                                 y3="-10.930229"
                                 z3="-2.400564"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.992241"
                                 y3="-10.949006"
                                 z3="-0.956029"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.487658"
                                 y3="-10.854466"
                                 z3="0.26532"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.291384"
                                 y3="-8.555775"
                                 z3="-0.974809"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.643124"
                                 y3="-6.559957"
                                 z3="0.275787"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.427033"
                                 y3="-4.377273"
                                 z3="-3.052023"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.290146"
                                 y3="-6.05726"
                                 z3="-0.145808"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.513079"
                                 y3="-10.078753"
                                 z3="-0.976071"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.101631"
                                 y3="-8.427585"
                                 z3="-0.108117"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.190575"
                                 y3="-6.842269"
                                 z3="-1.288725"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.233961"
                                 y3="-2.747752"
                                 z3="-3.691889"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.741504"
                                 y3="-4.26271"
                                 z3="-1.835132"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.217733"
                                 y3="-5.803558"
                                 z3="-1.574479"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.236123"
                                 y3="-7.338774"
                                 z3="-1.101534"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.441732"
                                 y3="-3.888267"
                                 z3="-0.713135"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.167942"
                                 y3="-5.954245"
                                 z3="-4.855586"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.871172"
                                 y3="-7.602034"
                                 z3="0.074767"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.098483"
                                 y3="-5.883647"
                                 z3="-0.185063"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7591,-6.1147,-3.5713;3.4158,-10.3854,-3.1894;6.3209,-6.6065,-2.8999;1.9944,-7.3532,-3.7507;1.9409,-5.3687,-3.8739;3.1975,-7.5623,-5.0497;.8051,-6.704,-1.7553;.4362,-7.6061,-4.5421;2.1428,-8.9244,-2.7575;3.6294,-6.5313,-2.3842;4.6078,-5.1224,-4.5314;2.0135,-4.2828,-1.4985;3.6288,-10.9302,-2.4006;.9922,-10.949,-.956;3.4877,-10.8545,.2653;5.2914,-8.5558,-.9748;3.6431,-6.56,.2758;3.427,-4.3773,-3.052;6.2901,-6.0573,-.1458;2.5131,-10.0788,-.9761;2.1016,-8.4276,-.1081;5.1906,-6.8423,-1.2887;3.234,-2.7478,-3.6919;4.7415,-4.2627,-1.8351;1.2177,-5.8036,-1.5745;1.2361,-7.3388,-1.1015;2.4417,-3.8883,-.7131;4.1679,-5.9542,-4.8556;2.8712,-7.602,.0748;3.0985,-5.8836,-.1851;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04346597</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01454532</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">0.00311455</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">0.01454532</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311455</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04709279</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">0.01829935</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="H"
                                 id="a1"
                                 x3="5.740297"
                                 y3="-6.09037"
                                 z3="-3.583068"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.438195"
                                 y3="-10.409907"
                                 z3="-3.171471"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.286973"
                                 y3="-6.617707"
                                 z3="-2.924085"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.027885"
                                 y3="-7.344447"
                                 z3="-3.738946"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.938958"
                                 y3="-5.362584"
                                 z3="-3.876578"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.228883"
                                 y3="-7.546325"
                                 z3="-5.039813"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.821617"
                                 y3="-6.708141"
                                 z3="-1.740941"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.475163"
                                 y3="-7.624337"
                                 z3="-4.531559"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.189872"
                                 y3="-8.91048"
                                 z3="-2.736624"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.618376"
                                 y3="-6.497357"
                                 z3="-2.393492"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.624595"
                                 y3="-5.109225"
                                 z3="-4.524469"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.00726"
                                 y3="-4.284282"
                                 z3="-1.497821"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.613177"
                                 y3="-10.966919"
                                 z3="-2.382203"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.968788"
                                 y3="-10.936045"
                                 z3="-0.966874"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.460912"
                                 y3="-10.869789"
                                 z3="0.271294"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.253824"
                                 y3="-8.57051"
                                 z3="-1.013959"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.63748"
                                 y3="-6.568654"
                                 z3="0.252756"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.426422"
                                 y3="-4.371844"
                                 z3="-3.051751"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.290232"
                                 y3="-6.084539"
                                 z3="-0.16271"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.496831"
                                 y3="-10.080363"
                                 z3="-0.971832"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.097139"
                                 y3="-8.43732"
                                 z3="-0.084892"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.176632"
                                 y3="-6.852038"
                                 z3="-1.316563"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.210658"
                                 y3="-2.746964"
                                 z3="-3.69937"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.734003"
                                 y3="-4.23003"
                                 z3="-1.837038"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.245064"
                                 y3="-5.816311"
                                 z3="-1.544151"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.24225"
                                 y3="-7.354984"
                                 z3="-1.093172"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.431501"
                                 y3="-3.873828"
                                 z3="-0.718921"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.187726"
                                 y3="-5.937077"
                                 z3="-4.862451"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.873728"
                                 y3="-7.59303"
                                 z3="0.082775"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.093362"
                                 y3="-5.879794"
                                 z3="-0.189074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7403,-6.0904,-3.5831;3.4382,-10.4099,-3.1715;6.287,-6.6177,-2.9241;2.0279,-7.3444,-3.7389;1.939,-5.3626,-3.8766;3.2289,-7.5463,-5.0398;.8216,-6.7081,-1.7409;.4752,-7.6243,-4.5316;2.1899,-8.9105,-2.7366;3.6184,-6.4974,-2.3935;4.6246,-5.1092,-4.5245;2.0073,-4.2843,-1.4978;3.6132,-10.9669,-2.3822;.9688,-10.936,-.9669;3.4609,-10.8698,.2713;5.2538,-8.5705,-1.014;3.6375,-6.5687,.2528;3.4264,-4.3718,-3.0518;6.2902,-6.0845,-.1627;2.4968,-10.0804,-.9718;2.0971,-8.4373,-.0849;5.1766,-6.852,-1.3166;3.2107,-2.747,-3.6994;4.734,-4.23,-1.837;1.2451,-5.8163,-1.5442;1.2423,-7.355,-1.0932;2.4315,-3.8738,-.7189;4.1877,-5.9371,-4.8625;2.8737,-7.593,.0828;3.0934,-5.8798,-.1891;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04421842</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00583826</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">0.00205769</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">0.00583826</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00205769</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03052073</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">0.01138603</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="H"
                                 id="a1"
                                 x3="5.737373"
                                 y3="-6.072903"
                                 z3="-3.594874"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.422574"
                                 y3="-10.432217"
                                 z3="-3.16371"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.283982"
                                 y3="-6.601367"
                                 z3="-2.93424"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.040935"
                                 y3="-7.348645"
                                 z3="-3.741636"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.944947"
                                 y3="-5.365228"
                                 z3="-3.878155"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.248189"
                                 y3="-7.544995"
                                 z3="-5.036278"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.818836"
                                 y3="-6.719095"
                                 z3="-1.747668"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.495378"
                                 y3="-7.636983"
                                 z3="-4.545533"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.203672"
                                 y3="-8.909075"
                                 z3="-2.733459"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.619633"
                                 y3="-6.498411"
                                 z3="-2.388864"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.633728"
                                 y3="-5.099415"
                                 z3="-4.515811"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.003333"
                                 y3="-4.288961"
                                 z3="-1.494283"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.582656"
                                 y3="-10.993017"
                                 z3="-2.374013"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.941154"
                                 y3="-10.916905"
                                 z3="-0.960357"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.435833"
                                 y3="-10.886377"
                                 z3="0.276479"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.264838"
                                 y3="-8.564101"
                                 z3="-1.033948"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.655939"
                                 y3="-6.57059"
                                 z3="0.246232"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.423013"
                                 y3="-4.3676"
                                 z3="-3.046625"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.303468"
                                 y3="-6.079277"
                                 z3="-0.172409"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.481088"
                                 y3="-10.082984"
                                 z3="-0.965304"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.106155"
                                 y3="-8.437461"
                                 z3="-0.075041"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.184578"
                                 y3="-6.842702"
                                 z3="-1.328577"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.192997"
                                 y3="-2.745494"
                                 z3="-3.696311"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.727311"
                                 y3="-4.212622"
                                 z3="-1.834178"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.240585"
                                 y3="-5.82821"
                                 z3="-1.540965"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.233401"
                                 y3="-7.367951"
                                 z3="-1.099549"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.421399"
                                 y3="-3.870759"
                                 z3="-0.716196"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.196448"
                                 y3="-5.923794"
                                 z3="-4.860572"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.890037"
                                 y3="-7.591973"
                                 z3="0.085138"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.104319"
                                 y3="-5.876087"
                                 z3="-0.176292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7374,-6.0729,-3.5949;3.4226,-10.4322,-3.1637;6.284,-6.6014,-2.9342;2.0409,-7.3486,-3.7416;1.9449,-5.3652,-3.8782;3.2482,-7.545,-5.0363;.8188,-6.7191,-1.7477;.4954,-7.637,-4.5455;2.2037,-8.9091,-2.7335;3.6196,-6.4984,-2.3889;4.6337,-5.0994,-4.5158;2.0033,-4.289,-1.4943;3.5827,-10.993,-2.374;.9412,-10.9169,-.9604;3.4358,-10.8864,.2765;5.2648,-8.5641,-1.0339;3.6559,-6.5706,.2462;3.423,-4.3676,-3.0466;6.3035,-6.0793,-.1724;2.4811,-10.083,-.9653;2.1062,-8.4375,-.075;5.1846,-6.8427,-1.3286;3.193,-2.7455,-3.6963;4.7273,-4.2126,-1.8342;1.2406,-5.8282,-1.541;1.2334,-7.368,-1.0995;2.4214,-3.8708,-.7162;4.1964,-5.9238,-4.8606;2.89,-7.592,.0851;3.1043,-5.8761,-.1763;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04453242</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00700835</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">0.00212352</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">0.00700835</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00212352</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02423438</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">0.00958331</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="H"
                                 id="a1"
                                 x3="5.743436"
                                 y3="-6.053583"
                                 z3="-3.601336"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.412762"
                                 y3="-10.453465"
                                 z3="-3.155815"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.285832"
                                 y3="-6.588799"
                                 z3="-2.939352"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.053344"
                                 y3="-7.353368"
                                 z3="-3.744685"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.948457"
                                 y3="-5.36861"
                                 z3="-3.879385"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.263853"
                                 y3="-7.543726"
                                 z3="-5.036801"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.82007"
                                 y3="-6.729824"
                                 z3="-1.750912"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.511695"
                                 y3="-7.652564"
                                 z3="-4.553517"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.221533"
                                 y3="-8.909243"
                                 z3="-2.732999"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.620334"
                                 y3="-6.498467"
                                 z3="-2.386177"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.636267"
                                 y3="-5.091043"
                                 z3="-4.511386"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.001205"
                                 y3="-4.295682"
                                 z3="-1.487626"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.559478"
                                 y3="-11.013331"
                                 z3="-2.3631"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.916919"
                                 y3="-10.898608"
                                 z3="-0.954164"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.41365"
                                 y3="-10.890636"
                                 z3="0.283609"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.270312"
                                 y3="-8.56323"
                                 z3="-1.051247"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.669745"
                                 y3="-6.576184"
                                 z3="0.24087"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.418829"
                                 y3="-4.36481"
                                 z3="-3.040358"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.30996"
                                 y3="-6.081967"
                                 z3="-0.180114"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.466242"
                                 y3="-10.080616"
                                 z3="-0.960148"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.107943"
                                 y3="-8.430763"
                                 z3="-0.077694"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.191279"
                                 y3="-6.839964"
                                 z3="-1.337436"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.174447"
                                 y3="-2.745793"
                                 z3="-3.691757"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.723763"
                                 y3="-4.198663"
                                 z3="-1.830581"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.236227"
                                 y3="-5.837029"
                                 z3="-1.542979"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.238064"
                                 y3="-7.373524"
                                 z3="-1.100717"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.41484"
                                 y3="-3.874514"
                                 z3="-0.708845"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.192252"
                                 y3="-5.907571"
                                 z3="-4.865936"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.899436"
                                 y3="-7.585208"
                                 z3="0.079726"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.115623"
                                 y3="-5.874413"
                                 z3="-0.166137"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7434,-6.0536,-3.6013;3.4128,-10.4535,-3.1558;6.2858,-6.5888,-2.9394;2.0533,-7.3534,-3.7447;1.9485,-5.3686,-3.8794;3.2639,-7.5437,-5.0368;.8201,-6.7298,-1.7509;.5117,-7.6526,-4.5535;2.2215,-8.9092,-2.733;3.6203,-6.4985,-2.3862;4.6363,-5.091,-4.5114;2.0012,-4.2957,-1.4876;3.5595,-11.0133,-2.3631;.9169,-10.8986,-.9542;3.4137,-10.8906,.2836;5.2703,-8.5632,-1.0512;3.6697,-6.5762,.2409;3.4188,-4.3648,-3.0404;6.31,-6.082,-.1801;2.4662,-10.0806,-.9601;2.1079,-8.4308,-.0777;5.1913,-6.84,-1.3374;3.1744,-2.7458,-3.6918;4.7238,-4.1987,-1.8306;1.2362,-5.837,-1.543;1.2381,-7.3735,-1.1007;2.4148,-3.8745,-.7088;4.1923,-5.9076,-4.8659;2.8994,-7.5852,.0797;3.1156,-5.8744,-.1661;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04473410</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00715661</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">0.00202402</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">0.00715661</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202402</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03277642</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">0.01192058</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="H"
                                 id="a1"
                                 x3="5.734782"
                                 y3="-6.043531"
                                 z3="-3.615148"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.407558"
                                 y3="-10.477341"
                                 z3="-3.147389"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.279642"
                                 y3="-6.579029"
                                 z3="-2.950648"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.070791"
                                 y3="-7.357876"
                                 z3="-3.747447"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.951811"
                                 y3="-5.372472"
                                 z3="-3.882696"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.284755"
                                 y3="-7.542732"
                                 z3="-5.037132"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.814694"
                                 y3="-6.738093"
                                 z3="-1.758181"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.533058"
                                 y3="-7.674665"
                                 z3="-4.559228"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.254309"
                                 y3="-8.908016"
                                 z3="-2.731252"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.617907"
                                 y3="-6.493971"
                                 z3="-2.383069"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.644132"
                                 y3="-5.079398"
                                 z3="-4.501142"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.99724"
                                 y3="-4.303302"
                                 z3="-1.478422"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.535663"
                                 y3="-11.035385"
                                 z3="-2.350651"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.891259"
                                 y3="-10.874725"
                                 z3="-0.946964"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.392813"
                                 y3="-10.890075"
                                 z3="0.289906"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.273151"
                                 y3="-8.568463"
                                 z3="-1.073335"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.687406"
                                 y3="-6.587713"
                                 z3="0.239135"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.412878"
                                 y3="-4.36148"
                                 z3="-3.030666"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.314986"
                                 y3="-6.092411"
                                 z3="-0.193049"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.450953"
                                 y3="-10.073891"
                                 z3="-0.955305"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.112059"
                                 y3="-8.420982"
                                 z3="-0.082497"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.19763"
                                 y3="-6.843631"
                                 z3="-1.347821"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.149583"
                                 y3="-2.747643"
                                 z3="-3.68629"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.719918"
                                 y3="-4.17977"
                                 z3="-1.824102"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.220526"
                                 y3="-5.840712"
                                 z3="-1.554552"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.239141"
                                 y3="-7.370422"
                                 z3="-1.100294"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.405007"
                                 y3="-3.879123"
                                 z3="-0.698284"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.196905"
                                 y3="-5.889696"
                                 z3="-4.865447"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.914496"
                                 y3="-7.572582"
                                 z3="0.074979"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.132744"
                                 y3="-5.876071"
                                 z3="-0.15001"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7348,-6.0435,-3.6151;3.4076,-10.4773,-3.1474;6.2796,-6.579,-2.9506;2.0708,-7.3579,-3.7474;1.9518,-5.3725,-3.8827;3.2848,-7.5427,-5.0371;.8147,-6.7381,-1.7582;.5331,-7.6747,-4.5592;2.2543,-8.908,-2.7313;3.6179,-6.494,-2.3831;4.6441,-5.0794,-4.5011;1.9972,-4.3033,-1.4784;3.5357,-11.0354,-2.3507;.8913,-10.8747,-.947;3.3928,-10.8901,.2899;5.2732,-8.5685,-1.0733;3.6874,-6.5877,.2391;3.4129,-4.3615,-3.0307;6.315,-6.0924,-.193;2.451,-10.0739,-.9553;2.1121,-8.421,-.0825;5.1976,-6.8436,-1.3478;3.1496,-2.7476,-3.6863;4.7199,-4.1798,-1.8241;1.2205,-5.8407,-1.5546;1.2391,-7.3704,-1.1003;2.405,-3.8791,-.6983;4.1969,-5.8897,-4.8654;2.9145,-7.5726,.075;3.1327,-5.8761,-.15;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04489136</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01004234</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">0.00201959</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">0.01004234</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201959</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01679031</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">0.00566268</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="H"
                                 id="a1"
                                 x3="5.73303"
                                 y3="-6.035902"
                                 z3="-3.615435"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.408616"
                                 y3="-10.492732"
                                 z3="-3.143293"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.282023"
                                 y3="-6.571974"
                                 z3="-2.952722"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.074204"
                                 y3="-7.360123"
                                 z3="-3.750306"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.952403"
                                 y3="-5.374768"
                                 z3="-3.883756"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.287043"
                                 y3="-7.542714"
                                 z3="-5.041268"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.811006"
                                 y3="-6.739876"
                                 z3="-1.76033"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.535667"
                                 y3="-7.682192"
                                 z3="-4.558744"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.2711"
                                 y3="-8.909751"
                                 z3="-2.73541"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.61741"
                                 y3="-6.493607"
                                 z3="-2.379779"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.64476"
                                 y3="-5.076435"
                                 z3="-4.497669"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.995004"
                                 y3="-4.304376"
                                 z3="-1.475733"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.527418"
                                 y3="-11.047933"
                                 z3="-2.343325"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.878357"
                                 y3="-10.864314"
                                 z3="-0.947235"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.381024"
                                 y3="-10.884892"
                                 z3="0.293906"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.282742"
                                 y3="-8.572092"
                                 z3="-1.078344"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.69596"
                                 y3="-6.595197"
                                 z3="0.242433"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.409106"
                                 y3="-4.359333"
                                 z3="-3.025855"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.316748"
                                 y3="-6.094518"
                                 z3="-0.196105"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.442422"
                                 y3="-10.071016"
                                 z3="-0.955794"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.112467"
                                 y3="-8.414995"
                                 z3="-0.092545"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.203237"
                                 y3="-6.847469"
                                 z3="-1.349385"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.139369"
                                 y3="-2.74873"
                                 z3="-3.685695"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.719915"
                                 y3="-4.172308"
                                 z3="-1.823487"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.215387"
                                 y3="-5.841488"
                                 z3="-1.560506"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.240438"
                                 y3="-7.368124"
                                 z3="-1.100031"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.400351"
                                 y3="-3.88206"
                                 z3="-0.693372"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.19402"
                                 y3="-5.882463"
                                 z3="-4.866163"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.922823"
                                 y3="-7.564881"
                                 z3="0.070717"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.143751"
                                 y3="-5.878936"
                                 z3="-0.141768"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.733,-6.0359,-3.6154;3.4086,-10.4927,-3.1433;6.282,-6.572,-2.9527;2.0742,-7.3601,-3.7503;1.9524,-5.3748,-3.8838;3.287,-7.5427,-5.0413;.811,-6.7399,-1.7603;.5357,-7.6822,-4.5587;2.2711,-8.9098,-2.7354;3.6174,-6.4936,-2.3798;4.6448,-5.0764,-4.4977;1.995,-4.3044,-1.4757;3.5274,-11.0479,-2.3433;.8784,-10.8643,-.9472;3.381,-10.8849,.2939;5.2827,-8.5721,-1.0783;3.696,-6.5952,.2424;3.4091,-4.3593,-3.0259;6.3167,-6.0945,-.1961;2.4424,-10.071,-.9558;2.1125,-8.415,-.0925;5.2032,-6.8475,-1.3494;3.1394,-2.7487,-3.6857;4.7199,-4.1723,-1.8235;1.2154,-5.8415,-1.5605;1.2404,-7.3681,-1.1;2.4004,-3.8821,-.6934;4.194,-5.8825,-4.8662;2.9228,-7.5649,.0707;3.1438,-5.8789,-.1418;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04502798</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00951969</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">0.00201879</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">0.00951969</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201879</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04584412</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">0.01382930</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="H"
                                 id="a1"
                                 x3="5.726265"
                                 y3="-6.019723"
                                 z3="-3.613705"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.418207"
                                 y3="-10.524378"
                                 z3="-3.132224"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.288816"
                                 y3="-6.556089"
                                 z3="-2.958011"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.080332"
                                 y3="-7.364711"
                                 z3="-3.754797"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.952388"
                                 y3="-5.381249"
                                 z3="-3.88554"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.284628"
                                 y3="-7.540647"
                                 z3="-5.053894"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.80523"
                                 y3="-6.743993"
                                 z3="-1.758443"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.536504"
                                 y3="-7.699817"
                                 z3="-4.546827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.316944"
                                 y3="-8.914179"
                                 z3="-2.745156"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.618573"
                                 y3="-6.488689"
                                 z3="-2.371595"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.646952"
                                 y3="-5.070213"
                                 z3="-4.489806"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.988148"
                                 y3="-4.301001"
                                 z3="-1.474901"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.509687"
                                 y3="-11.07703"
                                 z3="-2.327263"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.843693"
                                 y3="-10.841707"
                                 z3="-0.960374"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.343621"
                                 y3="-10.879229"
                                 z3="0.30207"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.314307"
                                 y3="-8.580991"
                                 z3="-1.087113"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.712435"
                                 y3="-6.616561"
                                 z3="0.252179"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.398885"
                                 y3="-4.351634"
                                 z3="-3.017237"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.318562"
                                 y3="-6.094337"
                                 z3="-0.199882"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.418112"
                                 y3="-10.067025"
                                 z3="-0.95999"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.110314"
                                 y3="-8.406096"
                                 z3="-0.113927"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.217507"
                                 y3="-6.858278"
                                 z3="-1.353503"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.116254"
                                 y3="-2.750076"
                                 z3="-3.691868"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.719234"
                                 y3="-4.150686"
                                 z3="-1.82794"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.208888"
                                 y3="-5.844199"
                                 z3="-1.568555"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.249827"
                                 y3="-7.365561"
                                 z3="-1.096937"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.387927"
                                 y3="-3.882615"
                                 z3="-0.68764"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.191729"
                                 y3="-5.868631"
                                 z3="-4.866563"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.944363"
                                 y3="-7.54703"
                                 z3="0.066239"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.169468"
                                 y3="-5.888824"
                                 z3="-0.123798"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7263,-6.0197,-3.6137;3.4182,-10.5244,-3.1322;6.2888,-6.5561,-2.958;2.0803,-7.3647,-3.7548;1.9524,-5.3812,-3.8855;3.2846,-7.5406,-5.0539;.8052,-6.744,-1.7584;.5365,-7.6998,-4.5468;2.3169,-8.9142,-2.7452;3.6186,-6.4887,-2.3716;4.647,-5.0702,-4.4898;1.9881,-4.301,-1.4749;3.5097,-11.077,-2.3273;.8437,-10.8417,-.9604;3.3436,-10.8792,.3021;5.3143,-8.581,-1.0871;3.7124,-6.6166,.2522;3.3989,-4.3516,-3.0172;6.3186,-6.0943,-.1999;2.4181,-10.067,-.96;2.1103,-8.4061,-.1139;5.2175,-6.8583,-1.3535;3.1163,-2.7501,-3.6919;4.7192,-4.1507,-1.8279;1.2089,-5.8442,-1.5686;1.2498,-7.3656,-1.0969;2.3879,-3.8826,-.6876;4.1917,-5.8686,-4.8666;2.9444,-7.547,.0662;3.1695,-5.8888,-.1238;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04530241</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01154130</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">0.00253567</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">0.01154130</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00253567</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05458593</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">0.01698919</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="H"
                                 id="a1"
                                 x3="5.721369"
                                 y3="-5.997198"
                                 z3="-3.612699"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.426783"
                                 y3="-10.557671"
                                 z3="-3.117994"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.297032"
                                 y3="-6.536296"
                                 z3="-2.9659"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.090305"
                                 y3="-7.370243"
                                 z3="-3.755721"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.953516"
                                 y3="-5.390206"
                                 z3="-3.887556"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.284282"
                                 y3="-7.539938"
                                 z3="-5.064016"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.802555"
                                 y3="-6.748343"
                                 z3="-1.752793"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.541417"
                                 y3="-7.723417"
                                 z3="-4.527861"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.369566"
                                 y3="-8.915884"
                                 z3="-2.748042"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.624142"
                                 y3="-6.479024"
                                 z3="-2.362576"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.649504"
                                 y3="-5.061531"
                                 z3="-4.482862"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.978495"
                                 y3="-4.294755"
                                 z3="-1.479301"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.482814"
                                 y3="-11.112781"
                                 z3="-2.31182"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.797568"
                                 y3="-10.814561"
                                 z3="-0.984796"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.289036"
                                 y3="-10.891332"
                                 z3="0.307853"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.355583"
                                 y3="-8.585636"
                                 z3="-1.098987"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.730705"
                                 y3="-6.642406"
                                 z3="0.262829"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.386889"
                                 y3="-4.340496"
                                 z3="-3.011597"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.320522"
                                 y3="-6.085618"
                                 z3="-0.204698"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.386326"
                                 y3="-10.067824"
                                 z3="-0.965191"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.10917"
                                 y3="-8.404475"
                                 z3="-0.128611"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.23514"
                                 y3="-6.86534"
                                 z3="-1.361307"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.090343"
                                 y3="-2.749704"
                                 z3="-3.70458"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.714699"
                                 y3="-4.120252"
                                 z3="-1.8368"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.207133"
                                 y3="-5.848481"
                                 z3="-1.571383"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.259357"
                                 y3="-7.366278"
                                 z3="-1.091763"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.371838"
                                 y3="-3.879054"
                                 z3="-0.687475"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.191188"
                                 y3="-5.852546"
                                 z3="-4.868842"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.97292"
                                 y3="-7.532425"
                                 z3="0.068925"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.197603"
                                 y3="-5.901486"
                                 z3="-0.101434"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7214,-5.9972,-3.6127;3.4268,-10.5577,-3.118;6.297,-6.5363,-2.9659;2.0903,-7.3702,-3.7557;1.9535,-5.3902,-3.8876;3.2843,-7.5399,-5.064;.8026,-6.7483,-1.7528;.5414,-7.7234,-4.5279;2.3696,-8.9159,-2.748;3.6241,-6.479,-2.3626;4.6495,-5.0615,-4.4829;1.9785,-4.2948,-1.4793;3.4828,-11.1128,-2.3118;.7976,-10.8146,-.9848;3.289,-10.8913,.3079;5.3556,-8.5856,-1.099;3.7307,-6.6424,.2628;3.3869,-4.3405,-3.0116;6.3205,-6.0856,-.2047;2.3863,-10.0678,-.9652;2.1092,-8.4045,-.1286;5.2351,-6.8653,-1.3613;3.0903,-2.7497,-3.7046;4.7147,-4.1203,-1.8368;1.2071,-5.8485,-1.5714;1.2594,-7.3663,-1.0918;2.3718,-3.8791,-.6875;4.1912,-5.8525,-4.8688;2.9729,-7.5324,.0689;3.1976,-5.9015,-.1014;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04558344</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01676892</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">0.00331994</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">0.01676892</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331994</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09180615</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">0.02829884</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="H"
                                 id="a1"
                                 x3="5.715129"
                                 y3="-5.969168"
                                 z3="-3.614292"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.425983"
                                 y3="-10.591435"
                                 z3="-3.105634"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.310739"
                                 y3="-6.507242"
                                 z3="-2.978373"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.105811"
                                 y3="-7.379765"
                                 z3="-3.749372"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.960109"
                                 y3="-5.407359"
                                 z3="-3.891724"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.282276"
                                 y3="-7.545955"
                                 z3="-5.071887"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.803743"
                                 y3="-6.747656"
                                 z3="-1.737856"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.549832"
                                 y3="-7.763822"
                                 z3="-4.487423"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.4458"
                                 y3="-8.91135"
                                 z3="-2.734758"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.642645"
                                 y3="-6.457637"
                                 z3="-2.346478"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.65445"
                                 y3="-5.050138"
                                 z3="-4.476121"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.961007"
                                 y3="-4.272118"
                                 z3="-1.502141"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.438548"
                                 y3="-11.159104"
                                 z3="-2.30658"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.727141"
                                 y3="-10.782264"
                                 z3="-1.039824"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.197229"
                                 y3="-10.951138"
                                 z3="0.3038"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.430097"
                                 y3="-8.581035"
                                 z3="-1.110695"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.753754"
                                 y3="-6.686443"
                                 z3="0.286224"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.369287"
                                 y3="-4.316365"
                                 z3="-3.014585"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.314461"
                                 y3="-6.049493"
                                 z3="-0.207172"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.338084"
                                 y3="-10.083782"
                                 z3="-0.973231"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.106494"
                                 y3="-8.429653"
                                 z3="-0.126342"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.263962"
                                 y3="-6.865595"
                                 z3="-1.373409"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.060605"
                                 y3="-2.744405"
                                 z3="-3.743608"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.702949"
                                 y3="-4.062557"
                                 z3="-1.861313"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.212187"
                                 y3="-5.848958"
                                 z3="-1.567146"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.269328"
                                 y3="-7.366395"
                                 z3="-1.079214"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.345136"
                                 y3="-3.8608"
                                 z3="-0.703513"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.195498"
                                 y3="-5.834769"
                                 z3="-4.870442"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.019914"
                                 y3="-7.523368"
                                 z3="0.092563"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.235599"
                                 y3="-5.925431"
                                 z3="-0.056454"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.H2O2.5H2O.11O/c;;;;1-3-2;;;;;;;;;;;;;;;;/h;;;;1H;5*1H2;;;;;;;;;;;/q;+1;2*+2;-1;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,7)17-3(11,12)18-4(13,14,15,16)21(3)2(8,9,10)20-22-19-1;/h5,8,13-14,20H;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;22;18;20;17,21,29;7;3;13;11;12;5;6;8;9;10;14;15;16;19;23;24/CRV:;;;;2-1,3.2;;;;;;;;;;;;;;;;/rA:30nHHOMoOO1OO1OO3OOOO1O1O1O3MoO1MoOMoO1O1HHHHH2H/rB:;s1;;s4;s4;;s4;s4;s4;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17s21;s17;/rC:5.7151,-5.9692,-3.6143;3.426,-10.5914,-3.1056;6.3107,-6.5072,-2.9784;2.1058,-7.3798,-3.7494;1.9601,-5.4074,-3.8917;3.2823,-7.546,-5.0719;.8037,-6.7477,-1.7379;.5498,-7.7638,-4.4874;2.4458,-8.9114,-2.7348;3.6426,-6.4576,-2.3465;4.6544,-5.0501,-4.4761;1.961,-4.2721,-1.5021;3.4385,-11.1591,-2.3066;.7271,-10.7823,-1.0398;3.1972,-10.9511,.3038;5.4301,-8.581,-1.1107;3.7538,-6.6864,.2862;3.3693,-4.3164,-3.0146;6.3145,-6.0495,-.2072;2.3381,-10.0838,-.9732;2.1065,-8.4297,-.1263;5.264,-6.8656,-1.3734;3.0606,-2.7444,-3.7436;4.7029,-4.0626,-1.8613;1.2122,-5.849,-1.5671;1.2693,-7.3664,-1.0792;2.3451,-3.8608,-.7035;4.1955,-5.8348,-4.8704;3.0199,-7.5234,.0926;3.2356,-5.9254,-.0565;/R:/0/N:20,22,4,18,13,14,15,3,16,19,6,8,11,12,23,24,9,5,21,17,10,29;7/E:(6,7)(9,10)(11,12)(13,14)(15,16);/CRV:6.1,7.1,9.1,10.1,11.1,12.1,15.1,16.1,20.3,21.3,22.2;</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">-8.04646180</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01935518</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">0.00421246</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">0.01935518</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00421246</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17954211</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">0.05419155</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="H"
                                 id="a1"
                                 x3="5.724746"
                                 y3="-5.910067"
                                 z3="-3.619082"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.393419"
                                 y3="-10.623616"
                                 z3="-3.09372"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.341214"
                                 y3="-6.455673"
                                 z3="-3.002121"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.133885"
                                 y3="-7.402676"
                                 z3="-3.733281"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.980652"
                                 y3="-5.44392"
                                 z3="-3.89447"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.28261"
                                 y3="-7.56724"
                                 z3="-5.076808"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.832808"
                                 y3="-6.748977"
                                 z3="-1.701894"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.570901"
                                 y3="-7.832522"
                                 z3="-4.42181"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.542136"
                                 y3="-8.892652"
                                 z3="-2.685684"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.694931"
                                 y3="-6.42211"
                                 z3="-2.319405"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.6522"
                                 y3="-5.035869"
                                 z3="-4.474538"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.92902"
                                 y3="-4.228393"
                                 z3="-1.557344"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.360736"
                                 y3="-11.2188"
                                 z3="-2.31511"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.61125"
                                 y3="-10.737257"
                                 z3="-1.15493"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="3.017687"
                                 y3="-11.096044"
                                 z3="0.286001"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.567689"
                                 y3="-8.548958"
                                 z3="-1.12472"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.794662"
                                 y3="-6.764481"
                                 z3="0.335613"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.338683"
                                 y3="-4.267983"
                                 z3="-3.037318"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.288138"
                                 y3="-5.950064"
                                 z3="-0.211402"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.253516"
                                 y3="-10.128134"
                                 z3="-0.983335"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.080642"
                                 y3="-8.501945"
                                 z3="-0.100833"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.316795"
                                 y3="-6.843032"
                                 z3="-1.399575"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.026801"
                                 y3="-2.728966"
                                 z3="-3.830746"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.672577"
                                 y3="-3.956208"
                                 z3="-1.917006"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.248604"
                                 y3="-5.85281"
                                 z3="-1.541307"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.292506"
                                 y3="-7.381491"
                                 z3="-1.052591"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.302822"
                                 y3="-3.828785"
                                 z3="-0.747759"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.191764"
                                 y3="-5.81393"
                                 z3="-4.874943"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.090311"
                                 y3="-7.528338"
                                 z3="0.150434"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.304095"
                                 y3="-5.964259"
                                 z3="0.052683"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH6Mo4O17.H2O/c5-1(6,19-2(7,8,9)10)20-4(15,16,17,18)21-3(11,12,13)14;/h7,11,15-16H,12H2;1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OOOOOO1O1O1O3MoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s10s11s12;;s9s13s14s15;s20;s3s10s16s17s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7247,-5.9101,-3.6191;3.3934,-10.6236,-3.0937;6.3412,-6.4557,-3.0021;2.1339,-7.4027,-3.7333;1.9807,-5.4439,-3.8945;3.2826,-7.5672,-5.0768;.8328,-6.749,-1.7019;.5709,-7.8325,-4.4218;2.5421,-8.8927,-2.6857;3.6949,-6.4221,-2.3194;4.6522,-5.0359,-4.4745;1.929,-4.2284,-1.5573;3.3607,-11.2188,-2.3151;.6112,-10.7373,-1.1549;3.0177,-11.096,.286;5.5677,-8.549,-1.1247;3.7947,-6.7645,.3356;3.3387,-4.268,-3.0373;6.2881,-5.9501,-.2114;2.2535,-10.1281,-.9833;2.0806,-8.5019,-.1008;5.3168,-6.843,-1.3996;3.0268,-2.729,-3.8307;4.6726,-3.9562,-1.917;1.2486,-5.8528,-1.5413;1.2925,-7.3815,-1.0526;2.3028,-3.8288,-.7478;4.1918,-5.8139,-4.8749;3.0903,-7.5283,.1504;3.3041,-5.9643,.0527;/R:/0/N:4,20,22,18,6,8,13,14,15,21,3,17,16,19,11,12,23,24,9,5,10;7/E:(5,6)(8,9,10)(13,14)(15,16)(17,18);/CRV:5.1,6.1,8.1,9.1,10.1,12.3,13.1,14.1,17.1,18.1;</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">-8.04856158</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01554105</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">0.00496682</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">0.01554105</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00496682</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11331165</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">0.03699548</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="H"
                                 id="a1"
                                 x3="5.748003"
                                 y3="-5.88854"
                                 z3="-3.629648"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.34812"
                                 y3="-10.599535"
                                 z3="-3.091618"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.37155"
                                 y3="-6.421613"
                                 z3="-3.014383"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.121754"
                                 y3="-7.409357"
                                 z3="-3.728507"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.00404"
                                 y3="-5.45399"
                                 z3="-3.884697"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.264478"
                                 y3="-7.578255"
                                 z3="-5.075887"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.868482"
                                 y3="-6.739853"
                                 z3="-1.682777"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.554962"
                                 y3="-7.819635"
                                 z3="-4.4140"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.484816"
                                 y3="-8.901947"
                                 z3="-2.673192"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.748172"
                                 y3="-6.413931"
                                 z3="-2.308839"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.644096"
                                 y3="-5.030398"
                                 z3="-4.486216"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.922673"
                                 y3="-4.186455"
                                 z3="-1.603807"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.351879"
                                 y3="-11.219555"
                                 z3="-2.330501"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.581528"
                                 y3="-10.783744"
                                 z3="-1.20124"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.941166"
                                 y3="-11.209355"
                                 z3="0.288921"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.656638"
                                 y3="-8.497734"
                                 z3="-1.117742"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.807571"
                                 y3="-6.8004"
                                 z3="0.371744"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.335167"
                                 y3="-4.230753"
                                 z3="-3.072802"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.257423"
                                 y3="-5.840907"
                                 z3="-0.214232"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.224434"
                                 y3="-10.196659"
                                 z3="-0.972599"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.038786"
                                 y3="-8.597288"
                                 z3="-0.049381"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.34539"
                                 y3="-6.798252"
                                 z3="-1.412873"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.056924"
                                 y3="-2.701914"
                                 z3="-3.896442"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.659977"
                                 y3="-3.913562"
                                 z3="-1.955407"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.297259"
                                 y3="-5.851073"
                                 z3="-1.508823"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.289172"
                                 y3="-7.403008"
                                 z3="-1.048401"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.304239"
                                 y3="-3.798356"
                                 z3="-0.791792"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.19327"
                                 y3="-5.82516"
                                 z3="-4.863631"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.090971"
                                 y3="-7.579002"
                                 z3="0.190863"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.32486"
                                 y3="-5.984966"
                                 z3="0.130909"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.748,-5.8885,-3.6296;3.3481,-10.5995,-3.0916;6.3716,-6.4216,-3.0144;2.1218,-7.4094,-3.7285;2.004,-5.454,-3.8847;3.2645,-7.5783,-5.0759;.8685,-6.7399,-1.6828;.555,-7.8196,-4.414;2.4848,-8.9019,-2.6732;3.7482,-6.4139,-2.3088;4.6441,-5.0304,-4.4862;1.9227,-4.1865,-1.6038;3.3519,-11.2196,-2.3305;.5815,-10.7837,-1.2012;2.9412,-11.2094,.2889;5.6566,-8.4977,-1.1177;3.8076,-6.8004,.3717;3.3352,-4.2308,-3.0728;6.2574,-5.8409,-.2142;2.2244,-10.1967,-.9726;2.0388,-8.5973,-.0494;5.3454,-6.7983,-1.4129;3.0569,-2.7019,-3.8964;4.66,-3.9136,-1.9554;1.2973,-5.8511,-1.5088;1.2892,-7.403,-1.0484;2.3042,-3.7984,-.7918;4.1933,-5.8252,-4.8636;3.091,-7.579,.1909;3.3249,-5.985,.1309;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.04988010</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01962581</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">0.00561763</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">0.01962581</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00561763</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14684900</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">0.03947748</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="H"
                                 id="a1"
                                 x3="5.755892"
                                 y3="-5.84839"
                                 z3="-3.65094"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.356227"
                                 y3="-10.617388"
                                 z3="-3.068294"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.383932"
                                 y3="-6.386956"
                                 z3="-3.038896"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.152563"
                                 y3="-7.430125"
                                 z3="-3.713789"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.012091"
                                 y3="-5.479584"
                                 z3="-3.878617"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.292628"
                                 y3="-7.603853"
                                 z3="-5.063376"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.891161"
                                 y3="-6.755311"
                                 z3="-1.661835"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.591298"
                                 y3="-7.866492"
                                 z3="-4.396656"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.539704"
                                 y3="-8.883486"
                                 z3="-2.62991"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768074"
                                 y3="-6.394941"
                                 z3="-2.281371"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.641719"
                                 y3="-5.02354"
                                 z3="-4.483743"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.914222"
                                 y3="-4.163428"
                                 z3="-1.615486"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.294126"
                                 y3="-11.261515"
                                 z3="-2.330534"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.496673"
                                 y3="-10.736232"
                                 z3="-1.282629"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.794317"
                                 y3="-11.289518"
                                 z3="0.270246"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.72559"
                                 y3="-8.467409"
                                 z3="-1.136928"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.853846"
                                 y3="-6.862859"
                                 z3="0.406397"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.312634"
                                 y3="-4.207441"
                                 z3="-3.089994"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.228539"
                                 y3="-5.770499"
                                 z3="-0.243331"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.155157"
                                 y3="-10.220277"
                                 z3="-0.98984"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.021254"
                                 y3="-8.631624"
                                 z3="-0.055479"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.376337"
                                 y3="-6.774199"
                                 z3="-1.439754"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="3.004107"
                                 y3="-2.70526"
                                 z3="-3.949527"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.635192"
                                 y3="-3.829997"
                                 z3="-1.992981"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.310614"
                                 y3="-5.863085"
                                 z3="-1.497738"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.306992"
                                 y3="-7.410957"
                                 z3="-1.019975"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2997"
                                 y3="-3.76274"
                                 z3="-0.811444"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.192052"
                                 y3="-5.819409"
                                 z3="-4.859896"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.149387"
                                 y3="-7.584749"
                                 z3="0.221718"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.381772"
                                 y3="-6.023935"
                                 z3="0.237601"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7559,-5.8484,-3.6509;3.3562,-10.6174,-3.0683;6.3839,-6.387,-3.0389;2.1526,-7.4301,-3.7138;2.0121,-5.4796,-3.8786;3.2926,-7.6039,-5.0634;.8912,-6.7553,-1.6618;.5913,-7.8665,-4.3967;2.5397,-8.8835,-2.6299;3.7681,-6.3949,-2.2814;4.6417,-5.0235,-4.4837;1.9142,-4.1634,-1.6155;3.2941,-11.2615,-2.3305;.4967,-10.7362,-1.2826;2.7943,-11.2895,.2702;5.7256,-8.4674,-1.1369;3.8538,-6.8629,.4064;3.3126,-4.2074,-3.09;6.2285,-5.7705,-.2433;2.1552,-10.2203,-.9898;2.0213,-8.6316,-.0555;5.3763,-6.7742,-1.4398;3.0041,-2.7053,-3.9495;4.6352,-3.83,-1.993;1.3106,-5.8631,-1.4977;1.307,-7.411,-1.02;2.2997,-3.7627,-.8114;4.1921,-5.8194,-4.8599;3.1494,-7.5847,.2217;3.3818,-6.0239,.2376;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05147902</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02072765</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">0.00462294</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">0.02072765</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00462294</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29349824</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">0.06986771</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="H"
                                 id="a1"
                                 x3="5.730317"
                                 y3="-5.83617"
                                 z3="-3.657053"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.382453"
                                 y3="-10.454564"
                                 z3="-2.987616"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.377355"
                                 y3="-6.350085"
                                 z3="-3.047698"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.170414"
                                 y3="-7.476909"
                                 z3="-3.71944"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.993581"
                                 y3="-5.525828"
                                 z3="-3.884709"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.32239"
                                 y3="-7.629892"
                                 z3="-5.062632"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.903646"
                                 y3="-6.830454"
                                 z3="-1.674061"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.619219"
                                 y3="-7.933223"
                                 z3="-4.414878"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.562012"
                                 y3="-8.922031"
                                 z3="-2.647107"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.773501"
                                 y3="-6.414606"
                                 z3="-2.292364"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.62118"
                                 y3="-5.036115"
                                 z3="-4.504538"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.901906"
                                 y3="-4.224185"
                                 z3="-1.606862"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.251812"
                                 y3="-11.13276"
                                 z3="-2.290431"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.467315"
                                 y3="-10.499566"
                                 z3="-1.288876"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.571638"
                                 y3="-11.561093"
                                 z3="-0.023253"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.766592"
                                 y3="-8.427363"
                                 z3="-1.110595"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.921751"
                                 y3="-6.823313"
                                 z3="0.442322"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.29495"
                                 y3="-4.251423"
                                 z3="-3.099614"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.274029"
                                 y3="-5.729986"
                                 z3="-0.247279"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.1427"
                                 y3="-10.10002"
                                 z3="-0.926386"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.079999"
                                 y3="-8.52176"
                                 z3="0.023339"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.403667"
                                 y3="-6.739548"
                                 z3="-1.423144"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.948912"
                                 y3="-2.750561"
                                 z3="-3.947624"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.616493"
                                 y3="-3.858176"
                                 z3="-1.996616"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.301155"
                                 y3="-5.927594"
                                 z3="-1.509772"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.338029"
                                 y3="-7.470508"
                                 z3="-1.028713"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.286321"
                                 y3="-3.804936"
                                 z3="-0.811895"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.189088"
                                 y3="-5.848622"
                                 z3="-4.867621"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.213384"
                                 y3="-7.582733"
                                 z3="0.308291"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.411991"
                                 y3="-6.011177"
                                 z3="0.249821"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7303,-5.8362,-3.6571;3.3825,-10.4546,-2.9876;6.3774,-6.3501,-3.0477;2.1704,-7.4769,-3.7194;1.9936,-5.5258,-3.8847;3.3224,-7.6299,-5.0626;.9036,-6.8305,-1.6741;.6192,-7.9332,-4.4149;2.562,-8.922,-2.6471;3.7735,-6.4146,-2.2924;4.6212,-5.0361,-4.5045;1.9019,-4.2242,-1.6069;3.2518,-11.1328,-2.2904;.4673,-10.4996,-1.2889;2.5716,-11.5611,-.0233;5.7666,-8.4274,-1.1106;3.9218,-6.8233,.4423;3.295,-4.2514,-3.0996;6.274,-5.73,-.2473;2.1427,-10.1,-.9264;2.08,-8.5218,.0233;5.4037,-6.7395,-1.4231;2.9489,-2.7506,-3.9476;4.6165,-3.8582,-1.9966;1.3012,-5.9276,-1.5098;1.338,-7.4705,-1.0287;2.2863,-3.8049,-.8119;4.1891,-5.8486,-4.8676;3.2134,-7.5827,.3083;3.412,-6.0112,.2498;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.03385126</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05965059</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">0.01308361</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">0.05965059</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01308361</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13584309</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">0.02671385</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="H"
                                 id="a1"
                                 x3="5.741668"
                                 y3="-5.837511"
                                 z3="-3.668373"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.443212"
                                 y3="-10.555567"
                                 z3="-2.98382"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.380014"
                                 y3="-6.356819"
                                 z3="-3.05262"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.160224"
                                 y3="-7.456598"
                                 z3="-3.723369"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.986481"
                                 y3="-5.50188"
                                 z3="-3.884125"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.318936"
                                 y3="-7.610217"
                                 z3="-5.062193"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.902691"
                                 y3="-6.795675"
                                 z3="-1.681001"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.609154"
                                 y3="-7.907368"
                                 z3="-4.423561"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.542923"
                                 y3="-8.913695"
                                 z3="-2.653124"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768765"
                                 y3="-6.405513"
                                 z3="-2.293676"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.613012"
                                 y3="-5.019637"
                                 z3="-4.505855"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.901396"
                                 y3="-4.212785"
                                 z3="-1.598519"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.295962"
                                 y3="-11.21502"
                                 z3="-2.271722"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.47515"
                                 y3="-10.512511"
                                 z3="-1.325116"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.539454"
                                 y3="-11.518758"
                                 z3="0.112591"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.746694"
                                 y3="-8.428328"
                                 z3="-1.126288"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.923703"
                                 y3="-6.838222"
                                 z3="0.441869"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.294074"
                                 y3="-4.237117"
                                 z3="-3.097319"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.267348"
                                 y3="-5.734859"
                                 z3="-0.259515"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.154748"
                                 y3="-10.149514"
                                 z3="-0.948986"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.0901"
                                 y3="-8.557891"
                                 z3="-0.012878"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.393971"
                                 y3="-6.736779"
                                 z3="-1.430896"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.945183"
                                 y3="-2.733964"
                                 z3="-3.93825"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.619156"
                                 y3="-3.850503"
                                 z3="-1.991864"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.305933"
                                 y3="-5.895432"
                                 z3="-1.52101"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.328532"
                                 y3="-7.428266"
                                 z3="-1.022493"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.29048"
                                 y3="-3.796845"
                                 z3="-0.804341"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.177488"
                                 y3="-5.830674"
                                 z3="-4.869584"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.215642"
                                 y3="-7.609541"
                                 z3="0.283846"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.405707"
                                 y3="-6.02771"
                                 z3="0.265193"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7417,-5.8375,-3.6684;3.4432,-10.5556,-2.9838;6.38,-6.3568,-3.0526;2.1602,-7.4566,-3.7234;1.9865,-5.5019,-3.8841;3.3189,-7.6102,-5.0622;.9027,-6.7957,-1.681;.6092,-7.9074,-4.4236;2.5429,-8.9137,-2.6531;3.7688,-6.4055,-2.2937;4.613,-5.0196,-4.5059;1.9014,-4.2128,-1.5985;3.296,-11.215,-2.2717;.4752,-10.5125,-1.3251;2.5395,-11.5188,.1126;5.7467,-8.4283,-1.1263;3.9237,-6.8382,.4419;3.2941,-4.2371,-3.0973;6.2673,-5.7349,-.2595;2.1547,-10.1495,-.949;2.0901,-8.5579,-.0129;5.394,-6.7368,-1.4309;2.9452,-2.734,-3.9383;4.6192,-3.8505,-1.9919;1.3059,-5.8954,-1.521;1.3285,-7.4283,-1.0225;2.2905,-3.7968,-.8043;4.1775,-5.8307,-4.8696;3.2156,-7.6095,.2838;3.4057,-6.0277,.2652;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.04485445</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03570039</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">0.00867448</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">0.03570039</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00867448</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18241513</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">0.03343193</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="H"
                                 id="a1"
                                 x3="5.756578"
                                 y3="-5.846906"
                                 z3="-3.676175"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.466001"
                                 y3="-10.553855"
                                 z3="-2.965912"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.384211"
                                 y3="-6.378634"
                                 z3="-3.062015"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.160353"
                                 y3="-7.444656"
                                 z3="-3.737565"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.985271"
                                 y3="-5.485827"
                                 z3="-3.873953"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.32731"
                                 y3="-7.586283"
                                 z3="-5.069817"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.91396"
                                 y3="-6.794018"
                                 z3="-1.68782"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.613738"
                                 y3="-7.882169"
                                 z3="-4.454624"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.531154"
                                 y3="-8.917126"
                                 z3="-2.672702"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.76571"
                                 y3="-6.414978"
                                 z3="-2.297854"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.605749"
                                 y3="-4.999637"
                                 z3="-4.508035"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.910349"
                                 y3="-4.231621"
                                 z3="-1.578056"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.343611"
                                 y3="-11.208342"
                                 z3="-2.244776"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.464246"
                                 y3="-10.555553"
                                 z3="-1.367397"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.581474"
                                 y3="-11.340996"
                                 z3="0.295006"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.724964"
                                 y3="-8.456732"
                                 z3="-1.16575"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.897562"
                                 y3="-6.864498"
                                 z3="0.411956"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.296064"
                                 y3="-4.231266"
                                 z3="-3.083664"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.264142"
                                 y3="-5.762179"
                                 z3="-0.279858"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.131625"
                                 y3="-10.174442"
                                 z3="-0.963797"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.068259"
                                 y3="-8.593637"
                                 z3="-0.014817"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.381324"
                                 y3="-6.759441"
                                 z3="-1.453267"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.934544"
                                 y3="-2.714291"
                                 z3="-3.893955"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.619033"
                                 y3="-3.855366"
                                 z3="-1.977554"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.314831"
                                 y3="-5.891447"
                                 z3="-1.525176"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.349566"
                                 y3="-7.423158"
                                 z3="-1.035714"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.304859"
                                 y3="-3.826286"
                                 z3="-0.781082"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.169252"
                                 y3="-5.80843"
                                 z3="-4.875726"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.196776"
                                 y3="-7.61799"
                                 z3="0.25174"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.375285"
                                 y3="-6.055437"
                                 z3="0.24136"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7566,-5.8469,-3.6762;3.466,-10.5539,-2.9659;6.3842,-6.3786,-3.062;2.1604,-7.4447,-3.7376;1.9853,-5.4858,-3.874;3.3273,-7.5863,-5.0698;.914,-6.794,-1.6878;.6137,-7.8822,-4.4546;2.5312,-8.9171,-2.6727;3.7657,-6.415,-2.2979;4.6057,-4.9996,-4.508;1.9103,-4.2316,-1.5781;3.3436,-11.2083,-2.2448;.4642,-10.5556,-1.3674;2.5815,-11.341,.295;5.725,-8.4567,-1.1658;3.8976,-6.8645,.412;3.2961,-4.2313,-3.0837;6.2641,-5.7622,-.2799;2.1316,-10.1744,-.9638;2.0683,-8.5936,-.0148;5.3813,-6.7594,-1.4533;2.9345,-2.7143,-3.894;4.619,-3.8554,-1.9776;1.3148,-5.8914,-1.5252;1.3496,-7.4232,-1.0357;2.3049,-3.8263,-.7811;4.1693,-5.8084,-4.8757;3.1968,-7.618,.2517;3.3753,-6.0554,.2414;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05204506</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01300106</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">0.00393970</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">0.01300106</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00393970</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13007211</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">0.04452313</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="H"
                                 id="a1"
                                 x3="5.770257"
                                 y3="-5.773849"
                                 z3="-3.686649"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.451878"
                                 y3="-10.639397"
                                 z3="-2.917711"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.415839"
                                 y3="-6.308982"
                                 z3="-3.092265"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.173555"
                                 y3="-7.458938"
                                 z3="-3.720448"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.003691"
                                 y3="-5.504926"
                                 z3="-3.866618"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.337307"
                                 y3="-7.608585"
                                 z3="-5.052809"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.927054"
                                 y3="-6.784328"
                                 z3="-1.666662"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.628378"
                                 y3="-7.912703"
                                 z3="-4.425074"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.575279"
                                 y3="-8.898122"
                                 z3="-2.630143"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.804049"
                                 y3="-6.39373"
                                 z3="-2.275065"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.607009"
                                 y3="-4.984364"
                                 z3="-4.502685"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.897398"
                                 y3="-4.201264"
                                 z3="-1.607551"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.291609"
                                 y3="-11.290631"
                                 z3="-2.200486"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.372766"
                                 y3="-10.563842"
                                 z3="-1.459617"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.451402"
                                 y3="-11.380097"
                                 z3="0.288213"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.840438"
                                 y3="-8.415795"
                                 z3="-1.195914"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.949216"
                                 y3="-6.94141"
                                 z3="0.434944"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.275468"
                                 y3="-4.193192"
                                 z3="-3.102935"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.226936"
                                 y3="-5.689396"
                                 z3="-0.292602"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.034481"
                                 y3="-10.222392"
                                 z3="-0.991164"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.030486"
                                 y3="-8.656815"
                                 z3="-0.03507"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.428269"
                                 y3="-6.732021"
                                 z3="-1.488758"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.901791"
                                 y3="-2.700934"
                                 z3="-3.949917"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.594662"
                                 y3="-3.771915"
                                 z3="-2.018814"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.330951"
                                 y3="-5.882386"
                                 z3="-1.510199"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.343804"
                                 y3="-7.419797"
                                 z3="-1.007092"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.294501"
                                 y3="-3.81057"
                                 z3="-0.804543"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.171308"
                                 y3="-5.790469"
                                 z3="-4.874227"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.248726"
                                 y3="-7.642624"
                                 z3="0.264294"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.459293"
                                 y3="-6.101724"
                                 z3="0.340567"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7703,-5.7738,-3.6866;3.4519,-10.6394,-2.9177;6.4158,-6.309,-3.0923;2.1736,-7.4589,-3.7204;2.0037,-5.5049,-3.8666;3.3373,-7.6086,-5.0528;.9271,-6.7843,-1.6667;.6284,-7.9127,-4.4251;2.5753,-8.8981,-2.6301;3.804,-6.3937,-2.2751;4.607,-4.9844,-4.5027;1.8974,-4.2013,-1.6076;3.2916,-11.2906,-2.2005;.3728,-10.5638,-1.4596;2.4514,-11.3801,.2882;5.8404,-8.4158,-1.1959;3.9492,-6.9414,.4349;3.2755,-4.1932,-3.1029;6.2269,-5.6894,-.2926;2.0345,-10.2224,-.9912;2.0305,-8.6568,-.0351;5.4283,-6.732,-1.4888;2.9018,-2.7009,-3.9499;4.5947,-3.7719,-2.0188;1.331,-5.8824,-1.5102;1.3438,-7.4198,-1.0071;2.2945,-3.8106,-.8045;4.1713,-5.7905,-4.8742;3.2487,-7.6426,.2643;3.4593,-6.1017,.3406;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05318068</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02108781</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">0.00550908</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">0.02108781</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00550908</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30256998</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">0.09137581</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="H"
                                 id="a1"
                                 x3="5.776415"
                                 y3="-5.853401"
                                 z3="-3.673182"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.570975"
                                 y3="-10.4397"
                                 z3="-2.9268"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.396719"
                                 y3="-6.393703"
                                 z3="-3.070814"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.057226"
                                 y3="-7.405776"
                                 z3="-3.703869"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.99501"
                                 y3="-5.441731"
                                 z3="-3.887254"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.281152"
                                 y3="-7.642413"
                                 z3="-4.970565"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.827271"
                                 y3="-6.658728"
                                 z3="-1.697577"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.525215"
                                 y3="-7.775134"
                                 z3="-4.486202"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.2961"
                                 y3="-8.818538"
                                 z3="-2.581449"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.740397"
                                 y3="-6.410293"
                                 z3="-2.248715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.63439"
                                 y3="-5.06054"
                                 z3="-4.537246"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.971969"
                                 y3="-4.118245"
                                 z3="-1.645207"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.528118"
                                 y3="-11.128468"
                                 z3="-2.227079"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.514864"
                                 y3="-10.866412"
                                 z3="-1.402335"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.689747"
                                 y3="-11.476253"
                                 z3="0.217221"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.719408"
                                 y3="-8.448152"
                                 z3="-1.131084"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.929334"
                                 y3="-6.974662"
                                 z3="0.488313"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.342754"
                                 y3="-4.193839"
                                 z3="-3.169786"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.185957"
                                 y3="-5.717732"
                                 z3="-0.278045"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.140819"
                                 y3="-10.322932"
                                 z3="-1.004395"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.026988"
                                 y3="-8.782046"
                                 z3="0.002699"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.37348"
                                 y3="-6.753624"
                                 z3="-1.462821"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.99502"
                                 y3="-2.695663"
                                 z3="-4.015856"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.66315"
                                 y3="-3.80508"
                                 z3="-2.067351"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.255125"
                                 y3="-5.766649"
                                 z3="-1.537922"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.200878"
                                 y3="-7.296036"
                                 z3="-1.013024"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.406894"
                                 y3="-3.737233"
                                 z3="-0.857204"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.175691"
                                 y3="-5.868778"
                                 z3="-4.878969"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.170346"
                                 y3="-7.698833"
                                 z3="0.254483"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.446387"
                                 y3="-6.124607"
                                 z3="0.465036"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7764,-5.8534,-3.6732;3.571,-10.4397,-2.9268;6.3967,-6.3937,-3.0708;2.0572,-7.4058,-3.7039;1.995,-5.4417,-3.8873;3.2812,-7.6424,-4.9706;.8273,-6.6587,-1.6976;.5252,-7.7751,-4.4862;2.2961,-8.8185,-2.5814;3.7404,-6.4103,-2.2487;4.6344,-5.0605,-4.5372;1.972,-4.1182,-1.6452;3.5281,-11.1285,-2.2271;.5149,-10.8664,-1.4023;2.6897,-11.4763,.2172;5.7194,-8.4482,-1.1311;3.9293,-6.9747,.4883;3.3428,-4.1938,-3.1698;6.186,-5.7177,-.278;2.1408,-10.3229,-1.0044;2.027,-8.782,.0027;5.3735,-6.7536,-1.4628;2.995,-2.6957,-4.0159;4.6631,-3.8051,-2.0674;1.2551,-5.7666,-1.5379;1.2009,-7.296,-1.013;2.4069,-3.7372,-.8572;4.1757,-5.8688,-4.879;3.1703,-7.6988,.2545;3.4464,-6.1246,.465;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.04938303</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03716626</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">0.00938656</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">0.03716626</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00938656</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15853231</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">0.04763922</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="H"
                                 id="a1"
                                 x3="5.794158"
                                 y3="-5.808486"
                                 z3="-3.695174"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.537107"
                                 y3="-10.478855"
                                 z3="-2.889661"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.420295"
                                 y3="-6.347801"
                                 z3="-3.09037"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.107544"
                                 y3="-7.430107"
                                 z3="-3.72362"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.992881"
                                 y3="-5.466226"
                                 z3="-3.87364"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.323217"
                                 y3="-7.619526"
                                 z3="-5.007762"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.89198"
                                 y3="-6.735161"
                                 z3="-1.686804"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.575426"
                                 y3="-7.822299"
                                 z3="-4.499328"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.392546"
                                 y3="-8.864636"
                                 z3="-2.615669"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768004"
                                 y3="-6.412646"
                                 z3="-2.260806"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.611995"
                                 y3="-5.009041"
                                 z3="-4.532114"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.947807"
                                 y3="-4.18239"
                                 z3="-1.610188"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.446593"
                                 y3="-11.14854"
                                 z3="-2.175652"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.436109"
                                 y3="-10.740751"
                                 z3="-1.427569"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.531215"
                                 y3="-11.401435"
                                 z3="0.314101"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.783953"
                                 y3="-8.433695"
                                 z3="-1.195861"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.934934"
                                 y3="-6.991518"
                                 z3="0.447386"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.310381"
                                 y3="-4.195037"
                                 z3="-3.142197"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.195902"
                                 y3="-5.70903"
                                 z3="-0.29057"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.074169"
                                 y3="-10.271189"
                                 z3="-0.973543"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.999325"
                                 y3="-8.711262"
                                 z3="-0.009767"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.401333"
                                 y3="-6.743848"
                                 z3="-1.491775"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.921721"
                                 y3="-2.693142"
                                 z3="-3.965719"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.630375"
                                 y3="-3.788894"
                                 z3="-2.043786"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.311712"
                                 y3="-5.839016"
                                 z3="-1.523983"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.296995"
                                 y3="-7.375306"
                                 z3="-1.036668"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.378001"
                                 y3="-3.805894"
                                 z3="-0.817684"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.170494"
                                 y3="-5.82311"
                                 z3="-4.882965"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.198475"
                                 y3="-7.684386"
                                 z3="0.2394"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.453151"
                                 y3="-6.141974"
                                 z3="0.414987"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7942,-5.8085,-3.6952;3.5371,-10.4789,-2.8897;6.4203,-6.3478,-3.0904;2.1075,-7.4301,-3.7236;1.9929,-5.4662,-3.8736;3.3232,-7.6195,-5.0078;.892,-6.7352,-1.6868;.5754,-7.8223,-4.4993;2.3925,-8.8646,-2.6157;3.768,-6.4126,-2.2608;4.612,-5.009,-4.5321;1.9478,-4.1824,-1.6102;3.4466,-11.1485,-2.1757;.4361,-10.7408,-1.4276;2.5312,-11.4014,.3141;5.784,-8.4337,-1.1959;3.9349,-6.9915,.4474;3.3104,-4.195,-3.1422;6.1959,-5.709,-.2906;2.0742,-10.2712,-.9735;1.9993,-8.7113,-.0098;5.4013,-6.7438,-1.4918;2.9217,-2.6931,-3.9657;4.6304,-3.7889,-2.0438;1.3117,-5.839,-1.524;1.297,-7.3753,-1.0367;2.378,-3.8059,-.8177;4.1705,-5.8231,-4.883;3.1985,-7.6844,.2394;3.4532,-6.142,.415;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05462244</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01644169</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">0.00387959</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">0.01644169</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00387959</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29910604</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">0.07170289</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="H"
                                 id="a1"
                                 x3="5.789172"
                                 y3="-5.716369"
                                 z3="-3.71699"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.526705"
                                 y3="-10.601152"
                                 z3="-2.779514"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.444621"
                                 y3="-6.242671"
                                 z3="-3.131073"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.163316"
                                 y3="-7.46982"
                                 z3="-3.740244"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.988247"
                                 y3="-5.508125"
                                 z3="-3.852913"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.371659"
                                 y3="-7.600234"
                                 z3="-5.037772"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.957717"
                                 y3="-6.836853"
                                 z3="-1.675761"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.637425"
                                 y3="-7.895461"
                                 z3="-4.508038"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.512528"
                                 y3="-8.917336"
                                 z3="-2.661457"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.812006"
                                 y3="-6.417074"
                                 z3="-2.265637"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.576743"
                                 y3="-4.953385"
                                 z3="-4.522371"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.917505"
                                 y3="-4.251802"
                                 z3="-1.570486"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.330088"
                                 y3="-11.235631"
                                 z3="-2.055287"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.32003"
                                 y3="-10.544716"
                                 z3="-1.530088"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.232109"
                                 y3="-11.326687"
                                 z3="0.373277"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.910289"
                                 y3="-8.384587"
                                 z3="-1.269409"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.009672"
                                 y3="-7.018068"
                                 z3="0.429316"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.260812"
                                 y3="-4.194811"
                                 z3="-3.113496"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.222561"
                                 y3="-5.659973"
                                 z3="-0.317013"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.958891"
                                 y3="-10.205735"
                                 z3="-0.974966"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.977767"
                                 y3="-8.606422"
                                 z3="-0.086859"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.45927"
                                 y3="-6.705386"
                                 z3="-1.529307"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.819025"
                                 y3="-2.699445"
                                 z3="-3.92038"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.582577"
                                 y3="-3.761285"
                                 z3="-2.026806"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.355604"
                                 y3="-5.931871"
                                 z3="-1.509545"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.392547"
                                 y3="-7.477006"
                                 z3="-1.040367"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.346587"
                                 y3="-3.883836"
                                 z3="-0.773254"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.158828"
                                 y3="-5.777147"
                                 z3="-4.878285"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.267857"
                                 y3="-7.688198"
                                 z3="0.219415"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.535638"
                                 y3="-6.164112"
                                 z3="0.418313"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7892,-5.7164,-3.717;3.5267,-10.6012,-2.7795;6.4446,-6.2427,-3.1311;2.1633,-7.4698,-3.7402;1.9882,-5.5081,-3.8529;3.3717,-7.6002,-5.0378;.9577,-6.8369,-1.6758;.6374,-7.8955,-4.508;2.5125,-8.9173,-2.6615;3.812,-6.4171,-2.2656;4.5767,-4.9534,-4.5224;1.9175,-4.2518,-1.5705;3.3301,-11.2356,-2.0553;.32,-10.5447,-1.5301;2.2321,-11.3267,.3733;5.9103,-8.3846,-1.2694;4.0097,-7.0181,.4293;3.2608,-4.1948,-3.1135;6.2226,-5.66,-.317;1.9589,-10.2057,-.975;1.9778,-8.6064,-.0869;5.4593,-6.7054,-1.5293;2.819,-2.6994,-3.9204;4.5826,-3.7613,-2.0268;1.3556,-5.9319,-1.5095;1.3925,-7.477,-1.0404;2.3466,-3.8838,-.7733;4.1588,-5.7771,-4.8783;3.2679,-7.6882,.2194;3.5356,-6.1641,.4183;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05530163</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02143846</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">0.00509931</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">0.02143846</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00509931</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14338642</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">0.04292342</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="H"
                                 id="a1"
                                 x3="5.806142"
                                 y3="-5.737978"
                                 z3="-3.716822"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.563008"
                                 y3="-10.457766"
                                 z3="-2.777522"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.453113"
                                 y3="-6.262923"
                                 z3="-3.123438"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.121778"
                                 y3="-7.449603"
                                 z3="-3.732384"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.990558"
                                 y3="-5.487759"
                                 z3="-3.869546"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.359429"
                                 y3="-7.629578"
                                 z3="-4.997802"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.937964"
                                 y3="-6.760683"
                                 z3="-1.686758"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.601432"
                                 y3="-7.846829"
                                 z3="-4.527107"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.403053"
                                 y3="-8.900744"
                                 z3="-2.638411"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.79808"
                                 y3="-6.406242"
                                 z3="-2.249617"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.578515"
                                 y3="-4.979408"
                                 z3="-4.543189"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.932008"
                                 y3="-4.208992"
                                 z3="-1.608746"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.410121"
                                 y3="-11.134939"
                                 z3="-2.082038"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.356656"
                                 y3="-10.632327"
                                 z3="-1.513187"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.294632"
                                 y3="-11.431588"
                                 z3="0.345254"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.902061"
                                 y3="-8.385164"
                                 z3="-1.266153"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.99494"
                                 y3="-7.093625"
                                 z3="0.456879"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.277945"
                                 y3="-4.180808"
                                 z3="-3.15833"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.166676"
                                 y3="-5.652388"
                                 z3="-0.302132"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.98714"
                                 y3="-10.257112"
                                 z3="-0.950986"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.959106"
                                 y3="-8.69588"
                                 z3="-0.009269"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.444815"
                                 y3="-6.707274"
                                 z3="-1.527183"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.845574"
                                 y3="-2.692279"
                                 z3="-3.982543"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.594167"
                                 y3="-3.741339"
                                 z3="-2.06854"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.371014"
                                 y3="-5.870072"
                                 z3="-1.524959"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.340908"
                                 y3="-7.416742"
                                 z3="-1.048411"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.385707"
                                 y3="-3.872667"
                                 z3="-0.811421"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.161119"
                                 y3="-5.815203"
                                 z3="-4.873798"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.260529"
                                 y3="-7.736637"
                                 z3="0.249159"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.539609"
                                 y3="-6.23065"
                                 z3="0.492001"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.8061,-5.738,-3.7168;3.563,-10.4578,-2.7775;6.4531,-6.2629,-3.1234;2.1218,-7.4496,-3.7324;1.9906,-5.4878,-3.8695;3.3594,-7.6296,-4.9978;.938,-6.7607,-1.6868;.6014,-7.8468,-4.5271;2.4031,-8.9007,-2.6384;3.7981,-6.4062,-2.2496;4.5785,-4.9794,-4.5432;1.932,-4.209,-1.6087;3.4101,-11.1349,-2.082;.3567,-10.6323,-1.5132;2.2946,-11.4316,.3453;5.9021,-8.3852,-1.2662;3.9949,-7.0936,.4569;3.2779,-4.1808,-3.1583;6.1667,-5.6524,-.3021;1.9871,-10.2571,-.951;1.9591,-8.6959,-.0093;5.4448,-6.7073,-1.5272;2.8456,-2.6923,-3.9825;4.5942,-3.7413,-2.0685;1.371,-5.8701,-1.525;1.3409,-7.4167,-1.0484;2.3857,-3.8727,-.8114;4.1611,-5.8152,-4.8738;3.2605,-7.7366,.2492;3.5396,-6.2306,.492;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05662889</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01845259</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">0.00481230</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">0.01845259</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00481230</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09010419</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">0.03039907</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="H"
                                 id="a1"
                                 x3="5.798646"
                                 y3="-5.72986"
                                 z3="-3.722419"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.631121"
                                 y3="-10.381108"
                                 z3="-2.711225"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.447373"
                                 y3="-6.251313"
                                 z3="-3.130195"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.08564"
                                 y3="-7.441247"
                                 z3="-3.73603"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.980798"
                                 y3="-5.474183"
                                 z3="-3.878233"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.352819"
                                 y3="-7.634627"
                                 z3="-4.970012"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.912117"
                                 y3="-6.727245"
                                 z3="-1.706807"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.579957"
                                 y3="-7.822899"
                                 z3="-4.567044"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.340856"
                                 y3="-8.884106"
                                 z3="-2.64059"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.780675"
                                 y3="-6.416159"
                                 z3="-2.229982"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.573089"
                                 y3="-5.002207"
                                 z3="-4.554409"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.955177"
                                 y3="-4.188076"
                                 z3="-1.613557"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.482863"
                                 y3="-11.0730"
                                 z3="-2.028596"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.371823"
                                 y3="-10.676686"
                                 z3="-1.548797"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.279313"
                                 y3="-11.468716"
                                 z3="0.331918"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.904575"
                                 y3="-8.384714"
                                 z3="-1.282949"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.025498"
                                 y3="-7.156936"
                                 z3="0.480427"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.284011"
                                 y3="-4.17709"
                                 z3="-3.185023"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.147635"
                                 y3="-5.655487"
                                 z3="-0.295452"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.985563"
                                 y3="-10.280301"
                                 z3="-0.952497"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.937505"
                                 y3="-8.727553"
                                 z3="-0.000798"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.441659"
                                 y3="-6.705653"
                                 z3="-1.535146"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.83918"
                                 y3="-2.69444"
                                 z3="-4.010752"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.60468"
                                 y3="-3.7325"
                                 z3="-2.100103"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.343652"
                                 y3="-5.832851"
                                 z3="-1.552955"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.313606"
                                 y3="-7.368217"
                                 z3="-1.052508"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.434485"
                                 y3="-3.876561"
                                 z3="-0.821214"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.152933"
                                 y3="-5.84364"
                                 z3="-4.868311"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.258425"
                                 y3="-7.779959"
                                 z3="0.254153"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.592125"
                                 y3="-6.287865"
                                 z3="0.582105"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7986,-5.7299,-3.7224;3.6311,-10.3811,-2.7112;6.4474,-6.2513,-3.1302;2.0856,-7.4412,-3.736;1.9808,-5.4742,-3.8782;3.3528,-7.6346,-4.97;.9121,-6.7272,-1.7068;.58,-7.8229,-4.567;2.3409,-8.8841,-2.6406;3.7807,-6.4162,-2.23;4.5731,-5.0022,-4.5544;1.9552,-4.1881,-1.6136;3.4829,-11.073,-2.0286;.3718,-10.6767,-1.5488;2.2793,-11.4687,.3319;5.9046,-8.3847,-1.2829;4.0255,-7.1569,.4804;3.284,-4.1771,-3.185;6.1476,-5.6555,-.2955;1.9856,-10.2803,-.9525;1.9375,-8.7276,-.0008;5.4417,-6.7057,-1.5351;2.8392,-2.6944,-4.0108;4.6047,-3.7325,-2.1001;1.3437,-5.8329,-1.553;1.3136,-7.3682,-1.0525;2.4345,-3.8766,-.8212;4.1529,-5.8436,-4.8683;3.2584,-7.78,.2542;3.5921,-6.2879,.5821;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05753654</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01014092</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">0.00240160</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">0.01014092</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00240160</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.20079704</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">0.05093942</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="H"
                                 id="a1"
                                 x3="5.78719"
                                 y3="-5.655674"
                                 z3="-3.734023"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.661255"
                                 y3="-10.3969"
                                 z3="-2.5905"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.459707"
                                 y3="-6.161809"
                                 z3="-3.152914"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.089191"
                                 y3="-7.458371"
                                 z3="-3.738766"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.978379"
                                 y3="-5.49156"
                                 z3="-3.882831"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.371636"
                                 y3="-7.629438"
                                 z3="-4.959475"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.916671"
                                 y3="-6.723445"
                                 z3="-1.721398"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.595192"
                                 y3="-7.862306"
                                 z3="-4.577114"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.378552"
                                 y3="-8.895988"
                                 z3="-2.653151"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.800235"
                                 y3="-6.407849"
                                 z3="-2.201224"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.55208"
                                 y3="-4.995219"
                                 z3="-4.56199"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.947739"
                                 y3="-4.178854"
                                 z3="-1.625035"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.461351"
                                 y3="-11.092485"
                                 z3="-1.924738"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.311943"
                                 y3="-10.597417"
                                 z3="-1.645093"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.078516"
                                 y3="-11.511565"
                                 z3="0.313012"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.007085"
                                 y3="-8.336147"
                                 z3="-1.335684"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.117237"
                                 y3="-7.26724"
                                 z3="0.507924"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.256382"
                                 y3="-4.158537"
                                 z3="-3.209676"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.11737"
                                 y3="-5.610442"
                                 z3="-0.291804"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.906929"
                                 y3="-10.284884"
                                 z3="-0.95621"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.90391"
                                 y3="-8.736906"
                                 z3="-0.008084"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.481357"
                                 y3="-6.668142"
                                 z3="-1.560785"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.777614"
                                 y3="-2.702063"
                                 z3="-4.05907"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.579851"
                                 y3="-3.672798"
                                 z3="-2.147153"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.347157"
                                 y3="-5.827365"
                                 z3="-1.573877"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.306517"
                                 y3="-7.357003"
                                 z3="-1.043437"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.451648"
                                 y3="-3.913699"
                                 z3="-0.830921"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.140755"
                                 y3="-5.84603"
                                 z3="-4.86428"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.323529"
                                 y3="-7.841286"
                                 z3="0.272045"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.73082"
                                 y3="-6.393778"
                                 z3="0.709253"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7872,-5.6557,-3.734;3.6613,-10.3969,-2.5905;6.4597,-6.1618,-3.1529;2.0892,-7.4584,-3.7388;1.9784,-5.4916,-3.8828;3.3716,-7.6294,-4.9595;.9167,-6.7234,-1.7214;.5952,-7.8623,-4.5771;2.3786,-8.896,-2.6532;3.8002,-6.4078,-2.2012;4.5521,-4.9952,-4.562;1.9477,-4.1789,-1.625;3.4614,-11.0925,-1.9247;.3119,-10.5974,-1.6451;2.0785,-11.5116,.313;6.0071,-8.3361,-1.3357;4.1172,-7.2672,.5079;3.2564,-4.1585,-3.2097;6.1174,-5.6104,-.2918;1.9069,-10.2849,-.9562;1.9039,-8.7369,-.0081;5.4814,-6.6681,-1.5608;2.7776,-2.7021,-4.0591;4.5799,-3.6728,-2.1472;1.3472,-5.8274,-1.5739;1.3065,-7.357,-1.0434;2.4516,-3.9137,-.8309;4.1408,-5.846,-4.8643;3.3235,-7.8413,.272;3.7308,-6.3938,.7093;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05871236</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01029032</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">0.00276612</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">0.01029032</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00276612</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.27576657</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">0.07917439</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="H"
                                 id="a1"
                                 x3="5.778805"
                                 y3="-5.526291"
                                 z3="-3.746055"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.696856"
                                 y3="-10.351992"
                                 z3="-2.369225"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.478613"
                                 y3="-6.012806"
                                 z3="-3.17859"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.088562"
                                 y3="-7.481259"
                                 z3="-3.766478"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.965291"
                                 y3="-5.508503"
                                 z3="-3.886083"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.420322"
                                 y3="-7.607192"
                                 z3="-4.941581"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.928694"
                                 y3="-6.756706"
                                 z3="-1.766422"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.629598"
                                 y3="-7.895019"
                                 z3="-4.660866"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.375906"
                                 y3="-8.927367"
                                 z3="-2.700081"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.825549"
                                 y3="-6.422382"
                                 z3="-2.168631"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.512496"
                                 y3="-4.961648"
                                 z3="-4.584684"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.957104"
                                 y3="-4.221056"
                                 z3="-1.609859"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.453694"
                                 y3="-11.029156"
                                 z3="-1.697451"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.250979"
                                 y3="-10.51063"
                                 z3="-1.748049"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.80275"
                                 y3="-11.456774"
                                 z3="0.371096"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.138291"
                                 y3="-8.276556"
                                 z3="-1.45977"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.231944"
                                 y3="-7.460389"
                                 z3="0.497668"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.220102"
                                 y3="-4.147165"
                                 z3="-3.238086"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.084465"
                                 y3="-5.595434"
                                 z3="-0.273877"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.795811"
                                 y3="-10.253636"
                                 z3="-0.930097"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.836406"
                                 y3="-8.680392"
                                 z3="-0.041813"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.533993"
                                 y3="-6.623448"
                                 z3="-1.606704"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.664297"
                                 y3="-2.710385"
                                 z3="-4.071071"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.545444"
                                 y3="-3.616907"
                                 z3="-2.194586"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.347078"
                                 y3="-5.852322"
                                 z3="-1.61671"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.315124"
                                 y3="-7.377956"
                                 z3="-1.073908"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.510002"
                                 y3="-4.041351"
                                 z3="-0.824553"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.128717"
                                 y3="-5.834665"
                                 z3="-4.868179"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.387179"
                                 y3="-7.932144"
                                 z3="0.250355"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.933727"
                                 y3="-6.603666"
                                 z3="0.857292"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7788,-5.5263,-3.7461;3.6969,-10.352,-2.3692;6.4786,-6.0128,-3.1786;2.0886,-7.4813,-3.7665;1.9653,-5.5085,-3.8861;3.4203,-7.6072,-4.9416;.9287,-6.7567,-1.7664;.6296,-7.895,-4.6609;2.3759,-8.9274,-2.7001;3.8255,-6.4224,-2.1686;4.5125,-4.9616,-4.5847;1.9571,-4.2211,-1.6099;3.4537,-11.0292,-1.6975;.251,-10.5106,-1.748;1.8028,-11.4568,.3711;6.1383,-8.2766,-1.4598;4.2319,-7.4604,.4977;3.2201,-4.1472,-3.2381;6.0845,-5.5954,-.2739;1.7958,-10.2536,-.9301;1.8364,-8.6804,-.0418;5.534,-6.6234,-1.6067;2.6643,-2.7104,-4.0711;4.5454,-3.6169,-2.1946;1.3471,-5.8523,-1.6167;1.3151,-7.378,-1.0739;2.51,-4.0414,-.8246;4.1287,-5.8347,-4.8682;3.3872,-7.9321,.2504;3.9337,-6.6037,.8573;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.05982508</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00781855</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">0.00257746</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">0.00781855</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00257746</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08304385</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">0.02535414</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="H"
                                 id="a1"
                                 x3="5.75867"
                                 y3="-5.525877"
                                 z3="-3.754141"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.667954"
                                 y3="-10.371129"
                                 z3="-2.379277"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.467388"
                                 y3="-5.990622"
                                 z3="-3.176326"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.114325"
                                 y3="-7.496435"
                                 z3="-3.777993"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.961459"
                                 y3="-5.522891"
                                 z3="-3.882586"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.437813"
                                 y3="-7.570759"
                                 z3="-4.968128"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.929813"
                                 y3="-6.795833"
                                 z3="-1.788232"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.657047"
                                 y3="-7.927278"
                                 z3="-4.667122"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.432449"
                                 y3="-8.95835"
                                 z3="-2.730207"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.834384"
                                 y3="-6.435996"
                                 z3="-2.178642"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.507036"
                                 y3="-4.948844"
                                 z3="-4.575657"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.951572"
                                 y3="-4.267255"
                                 z3="-1.581114"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.424524"
                                 y3="-11.025532"
                                 z3="-1.685222"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.24041"
                                 y3="-10.455429"
                                 z3="-1.733031"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.790662"
                                 y3="-11.380501"
                                 z3="0.402996"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.153113"
                                 y3="-8.284229"
                                 z3="-1.479193"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.231672"
                                 y3="-7.450245"
                                 z3="0.489488"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.211307"
                                 y3="-4.164619"
                                 z3="-3.212231"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.124927"
                                 y3="-5.611174"
                                 z3="-0.276727"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.78524"
                                 y3="-10.200422"
                                 z3="-0.917175"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.823797"
                                 y3="-8.597349"
                                 z3="-0.07111"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.547603"
                                 y3="-6.631472"
                                 z3="-1.605799"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.639249"
                                 y3="-2.723965"
                                 z3="-4.029018"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.540322"
                                 y3="-3.633803"
                                 z3="-2.170216"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.337919"
                                 y3="-5.888188"
                                 z3="-1.631277"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.313735"
                                 y3="-7.413669"
                                 z3="-1.084998"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.504468"
                                 y3="-4.096508"
                                 z3="-0.793732"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.129001"
                                 y3="-5.821578"
                                 z3="-4.871269"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.371421"
                                 y3="-7.899169"
                                 z3="0.235025"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.948521"
                                 y3="-6.586076"
                                 z3="0.845915"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7587,-5.5259,-3.7541;3.668,-10.3711,-2.3793;6.4674,-5.9906,-3.1763;2.1143,-7.4964,-3.778;1.9615,-5.5229,-3.8826;3.4378,-7.5708,-4.9681;.9298,-6.7958,-1.7882;.657,-7.9273,-4.6671;2.4324,-8.9583,-2.7302;3.8344,-6.436,-2.1786;4.507,-4.9488,-4.5757;1.9516,-4.2673,-1.5811;3.4245,-11.0255,-1.6852;.2404,-10.4554,-1.733;1.7907,-11.3805,.403;6.1531,-8.2842,-1.4792;4.2317,-7.4502,.4895;3.2113,-4.1646,-3.2122;6.1249,-5.6112,-.2767;1.7852,-10.2004,-.9172;1.8238,-8.5973,-.0711;5.5476,-6.6315,-1.6058;2.6392,-2.724,-4.029;4.5403,-3.6338,-2.1702;1.3379,-5.8882,-1.6313;1.3137,-7.4137,-1.085;2.5045,-4.0965,-.7937;4.129,-5.8216,-4.8713;3.3714,-7.8992,.235;3.9485,-6.5861,.8459;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.06051378</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00641284</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">0.00215391</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">0.00641284</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215391</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07062287</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">0.01973043</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="H"
                                 id="a1"
                                 x3="5.771169"
                                 y3="-5.542219"
                                 z3="-3.755266"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.68206"
                                 y3="-10.325041"
                                 z3="-2.384226"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.467051"
                                 y3="-6.015343"
                                 z3="-3.168253"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.101964"
                                 y3="-7.482027"
                                 z3="-3.786338"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.9619"
                                 y3="-5.506174"
                                 z3="-3.887517"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.425087"
                                 y3="-7.556955"
                                 z3="-4.978673"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.928922"
                                 y3="-6.786657"
                                 z3="-1.79889"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.644655"
                                 y3="-7.901962"
                                 z3="-4.680711"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.387822"
                                 y3="-8.950088"
                                 z3="-2.735985"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.833736"
                                 y3="-6.438735"
                                 z3="-2.192658"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.510291"
                                 y3="-4.948692"
                                 z3="-4.5820"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.959457"
                                 y3="-4.26172"
                                 z3="-1.584367"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.470028"
                                 y3="-10.985469"
                                 z3="-1.684466"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.268112"
                                 y3="-10.518905"
                                 z3="-1.701847"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.861285"
                                 y3="-11.385259"
                                 z3="0.420533"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.118674"
                                 y3="-8.309182"
                                 z3="-1.477954"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.196959"
                                 y3="-7.450576"
                                 z3="0.485832"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.222999"
                                 y3="-4.161204"
                                 z3="-3.215446"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.125135"
                                 y3="-5.637315"
                                 z3="-0.274235"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.811862"
                                 y3="-10.21139"
                                 z3="-0.903352"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.795723"
                                 y3="-8.613168"
                                 z3="-0.03959"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.532937"
                                 y3="-6.650161"
                                 z3="-1.605631"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.662995"
                                 y3="-2.709796"
                                 z3="-4.022635"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.552802"
                                 y3="-3.645553"
                                 z3="-2.167578"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.346379"
                                 y3="-5.884015"
                                 z3="-1.63335"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.302033"
                                 y3="-7.413516"
                                 z3="-1.101786"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.513837"
                                 y3="-4.096643"
                                 z3="-0.79684"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.125819"
                                 y3="-5.819398"
                                 z3="-4.877666"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.324036"
                                 y3="-7.884915"
                                 z3="0.236911"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.932072"
                                 y3="-6.583123"
                                 z3="0.846984"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH3Mo3O12.HMoO4.2H2O/c4-1(5,14-2(6,7,8)9)15-3(10,11,12)13;2-1(3,4)5;;/h6-7,10H;2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1OO1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s9s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7712,-5.5422,-3.7553;3.6821,-10.325,-2.3842;6.4671,-6.0153,-3.1683;2.102,-7.482,-3.7863;1.9619,-5.5062,-3.8875;3.4251,-7.557,-4.9787;.9289,-6.7867,-1.7989;.6447,-7.902,-4.6807;2.3878,-8.9501,-2.736;3.8337,-6.4387,-2.1927;4.5103,-4.9487,-4.582;1.9595,-4.2617,-1.5844;3.47,-10.9855,-1.6845;.2681,-10.5189,-1.7018;1.8613,-11.3853,.4205;6.1187,-8.3092,-1.478;4.197,-7.4506,.4858;3.223,-4.1612,-3.2154;6.1251,-5.6373,-.2742;1.8119,-10.2114,-.9034;1.7957,-8.6132,-.0396;5.5329,-6.6502,-1.6056;2.663,-2.7098,-4.0226;4.5528,-3.6456,-2.1676;1.3464,-5.884,-1.6334;1.302,-7.4135,-1.1018;2.5138,-4.0966,-.7968;4.1258,-5.8194,-4.8777;3.324,-7.8849,.2369;3.9321,-6.5831,.847;/R:/0/N:4,18,20,6,8,11,12,23,24,13,14,15,21,5,9;22,3,10,16,19;7;17/E:(4,5)(6,7)(8,9)(11,12,13);(3,4,5);;/CRV:4.1,5.1,8.1,9.1,11.1,12.1,13.1;3.1,4.1,5.1;;</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">-8.06095692</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00443852</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">0.00152520</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">0.00443852</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152520</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08303197</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">0.02188675</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="H"
                                 id="a1"
                                 x3="5.774101"
                                 y3="-5.502194"
                                 z3="-3.757615"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.676628"
                                 y3="-10.310067"
                                 z3="-2.33712"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.474773"
                                 y3="-5.97325"
                                 z3="-3.172948"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.10619"
                                 y3="-7.486734"
                                 z3="-3.790168"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.966129"
                                 y3="-5.510635"
                                 z3="-3.894082"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.430788"
                                 y3="-7.550101"
                                 z3="-4.983344"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.927685"
                                 y3="-6.783628"
                                 z3="-1.822159"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.654965"
                                 y3="-7.91537"
                                 z3="-4.688116"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.387714"
                                 y3="-8.945404"
                                 z3="-2.728576"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.853923"
                                 y3="-6.436271"
                                 z3="-2.19406"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.511201"
                                 y3="-4.935819"
                                 z3="-4.582306"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.953567"
                                 y3="-4.261244"
                                 z3="-1.593204"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.469721"
                                 y3="-10.968636"
                                 z3="-1.632475"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.258836"
                                 y3="-10.526166"
                                 z3="-1.710414"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.813213"
                                 y3="-11.387478"
                                 z3="0.435287"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.152536"
                                 y3="-8.301575"
                                 z3="-1.517954"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.219278"
                                 y3="-7.514803"
                                 z3="0.477895"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.213254"
                                 y3="-4.15123"
                                 z3="-3.224152"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.118009"
                                 y3="-5.649053"
                                 z3="-0.268145"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.7865"
                                 y3="-10.211333"
                                 z3="-0.885129"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.754446"
                                 y3="-8.60711"
                                 z3="-0.030282"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.550754"
                                 y3="-6.645524"
                                 z3="-1.623708"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.642923"
                                 y3="-2.705511"
                                 z3="-4.033823"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.538731"
                                 y3="-3.62249"
                                 z3="-2.180647"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.349879"
                                 y3="-5.884105"
                                 z3="-1.649658"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.272402"
                                 y3="-7.412003"
                                 z3="-1.112255"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.512868"
                                 y3="-4.116195"
                                 z3="-0.805245"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.131058"
                                 y3="-5.809685"
                                 z3="-4.876426"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.320625"
                                 y3="-7.89471"
                                 z3="0.238419"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.015104"
                                 y3="-6.656878"
                                 z3="0.89541"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7741,-5.5022,-3.7576;3.6766,-10.3101,-2.3371;6.4748,-5.9733,-3.1729;2.1062,-7.4867,-3.7902;1.9661,-5.5106,-3.8941;3.4308,-7.5501,-4.9833;.9277,-6.7836,-1.8222;.655,-7.9154,-4.6881;2.3877,-8.9454,-2.7286;3.8539,-6.4363,-2.1941;4.5112,-4.9358,-4.5823;1.9536,-4.2612,-1.5932;3.4697,-10.9686,-1.6325;.2588,-10.5262,-1.7104;1.8132,-11.3875,.4353;6.1525,-8.3016,-1.518;4.2193,-7.5148,.4779;3.2133,-4.1512,-3.2242;6.118,-5.6491,-.2681;1.7865,-10.2113,-.8851;1.7544,-8.6071,-.0303;5.5508,-6.6455,-1.6237;2.6429,-2.7055,-4.0338;4.5387,-3.6225,-2.1806;1.3499,-5.8841,-1.6497;1.2724,-7.412,-1.1123;2.5129,-4.1162,-.8052;4.1311,-5.8097,-4.8764;3.3206,-7.8947,.2384;4.0151,-6.6569,.8954;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06121952</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00798375</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">0.00179280</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">0.00798375</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179280</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06852142</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">0.02133929</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="H"
                                 id="a1"
                                 x3="5.775295"
                                 y3="-5.479097"
                                 z3="-3.759979"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.691943"
                                 y3="-10.275061"
                                 z3="-2.283606"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.482421"
                                 y3="-5.942328"
                                 z3="-3.176296"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.107136"
                                 y3="-7.487624"
                                 z3="-3.796973"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.965066"
                                 y3="-5.510698"
                                 z3="-3.901139"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.440002"
                                 y3="-7.547116"
                                 z3="-4.982862"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.915625"
                                 y3="-6.783595"
                                 z3="-1.853454"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.663341"
                                 y3="-7.920586"
                                 z3="-4.704779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.387097"
                                 y3="-8.942918"
                                 z3="-2.730996"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.860101"
                                 y3="-6.439462"
                                 z3="-2.199326"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.510972"
                                 y3="-4.923094"
                                 z3="-4.581567"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.952113"
                                 y3="-4.273681"
                                 z3="-1.58918"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.484596"
                                 y3="-10.932353"
                                 z3="-1.577509"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.265518"
                                 y3="-10.540223"
                                 z3="-1.714176"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.792529"
                                 y3="-11.353489"
                                 z3="0.469435"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.168531"
                                 y3="-8.309734"
                                 z3="-1.565639"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.226089"
                                 y3="-7.573173"
                                 z3="0.462016"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.206229"
                                 y3="-4.149743"
                                 z3="-3.223651"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.12141"
                                 y3="-5.686197"
                                 z3="-0.261657"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.77497"
                                 y3="-10.197032"
                                 z3="-0.866856"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.716892"
                                 y3="-8.58016"
                                 z3="-0.039548"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.564331"
                                 y3="-6.653058"
                                 z3="-1.64095"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.62124"
                                 y3="-2.704217"
                                 z3="-4.023161"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.529458"
                                 y3="-3.614305"
                                 z3="-2.180655"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.335211"
                                 y3="-5.884015"
                                 z3="-1.671193"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.238342"
                                 y3="-7.409792"
                                 z3="-1.130838"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.515446"
                                 y3="-4.14529"
                                 z3="-0.801248"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.136075"
                                 y3="-5.800202"
                                 z3="-4.873887"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.306196"
                                 y3="-7.892571"
                                 z3="0.23008"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.083625"
                                 y3="-6.724385"
                                 z3="0.922594"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7753,-5.4791,-3.76;3.6919,-10.2751,-2.2836;6.4824,-5.9423,-3.1763;2.1071,-7.4876,-3.797;1.9651,-5.5107,-3.9011;3.44,-7.5471,-4.9829;.9156,-6.7836,-1.8535;.6633,-7.9206,-4.7048;2.3871,-8.9429,-2.731;3.8601,-6.4395,-2.1993;4.511,-4.9231,-4.5816;1.9521,-4.2737,-1.5892;3.4846,-10.9324,-1.5775;.2655,-10.5402,-1.7142;1.7925,-11.3535,.4694;6.1685,-8.3097,-1.5656;4.2261,-7.5732,.462;3.2062,-4.1497,-3.2237;6.1214,-5.6862,-.2617;1.775,-10.197,-.8669;1.7169,-8.5802,-.0395;5.5643,-6.6531,-1.6409;2.6212,-2.7042,-4.0232;4.5295,-3.6143,-2.1807;1.3352,-5.884,-1.6712;1.2383,-7.4098,-1.1308;2.5154,-4.1453,-.8012;4.1361,-5.8002,-4.8739;3.3062,-7.8926,.2301;4.0836,-6.7244,.9226;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06138860</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00543401</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">0.00130092</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">0.00543401</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130092</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02040777</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">0.00679396</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="H"
                                 id="a1"
                                 x3="5.777929"
                                 y3="-5.482692"
                                 z3="-3.760212"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.706721"
                                 y3="-10.268022"
                                 z3="-2.270254"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.488306"
                                 y3="-5.943172"
                                 z3="-3.178334"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.109668"
                                 y3="-7.486162"
                                 z3="-3.79196"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.966531"
                                 y3="-5.509745"
                                 z3="-3.90301"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.43926"
                                 y3="-7.555748"
                                 z3="-4.980651"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.913085"
                                 y3="-6.782532"
                                 z3="-1.85602"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.662883"
                                 y3="-7.922517"
                                 z3="-4.69431"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.399638"
                                 y3="-8.936747"
                                 z3="-2.723224"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.859436"
                                 y3="-6.435396"
                                 z3="-2.205651"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.513075"
                                 y3="-4.921646"
                                 z3="-4.579067"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.947046"
                                 y3="-4.271347"
                                 z3="-1.589585"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.489673"
                                 y3="-10.933789"
                                 z3="-1.575869"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.276593"
                                 y3="-10.551363"
                                 z3="-1.721912"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.793901"
                                 y3="-11.344048"
                                 z3="0.477367"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.160327"
                                 y3="-8.320457"
                                 z3="-1.579873"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.217737"
                                 y3="-7.58122"
                                 z3="0.456182"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.20416"
                                 y3="-4.148625"
                                 z3="-3.219321"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.127542"
                                 y3="-5.706605"
                                 z3="-0.262414"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.778566"
                                 y3="-10.195816"
                                 z3="-0.866348"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.702743"
                                 y3="-8.574661"
                                 z3="-0.0521"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.565982"
                                 y3="-6.660501"
                                 z3="-1.6478"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.62163"
                                 y3="-2.70267"
                                 z3="-4.019638"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.526495"
                                 y3="-3.6118"
                                 z3="-2.175243"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.325638"
                                 y3="-5.880504"
                                 z3="-1.670158"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.234023"
                                 y3="-7.405533"
                                 z3="-1.12922"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.504186"
                                 y3="-4.134704"
                                 z3="-0.798648"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.135509"
                                 y3="-5.796388"
                                 z3="-4.872102"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.292965"
                                 y3="-7.881391"
                                 z3="0.22489"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.096553"
                                 y3="-6.7294"
                                 z3="0.917486"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7779,-5.4827,-3.7602;3.7067,-10.268,-2.2703;6.4883,-5.9432,-3.1783;2.1097,-7.4862,-3.792;1.9665,-5.5097,-3.903;3.4393,-7.5557,-4.9807;.9131,-6.7825,-1.856;.6629,-7.9225,-4.6943;2.3996,-8.9367,-2.7232;3.8594,-6.4354,-2.2057;4.5131,-4.9216,-4.5791;1.947,-4.2713,-1.5896;3.4897,-10.9338,-1.5759;.2766,-10.5514,-1.7219;1.7939,-11.344,.4774;6.1603,-8.3205,-1.5799;4.2177,-7.5812,.4562;3.2042,-4.1486,-3.2193;6.1275,-5.7066,-.2624;1.7786,-10.1958,-.8663;1.7027,-8.5747,-.0521;5.566,-6.6605,-1.6478;2.6216,-2.7027,-4.0196;4.5265,-3.6118,-2.1752;1.3256,-5.8805,-1.6702;1.234,-7.4055,-1.1292;2.5042,-4.1347,-.7986;4.1355,-5.7964,-4.8721;3.293,-7.8814,.2249;4.0966,-6.7294,.9175;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06156632</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00433984</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">0.00128304</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">0.00433984</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00128304</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03264783</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">0.01178875</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="H"
                                 id="a1"
                                 x3="5.773361"
                                 y3="-5.488189"
                                 z3="-3.761824"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.737145"
                                 y3="-10.249051"
                                 z3="-2.2423"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.487166"
                                 y3="-5.951238"
                                 z3="-3.185195"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.112669"
                                 y3="-7.48086"
                                 z3="-3.786141"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.971222"
                                 y3="-5.503863"
                                 z3="-3.90807"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.438722"
                                 y3="-7.566399"
                                 z3="-4.97679"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.914507"
                                 y3="-6.776869"
                                 z3="-1.859776"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.661884"
                                 y3="-7.919163"
                                 z3="-4.683521"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.410051"
                                 y3="-8.925091"
                                 z3="-2.712608"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.853893"
                                 y3="-6.430854"
                                 z3="-2.214804"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.520604"
                                 y3="-4.919721"
                                 z3="-4.573153"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.938997"
                                 y3="-4.266786"
                                 z3="-1.592083"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.504881"
                                 y3="-10.928664"
                                 z3="-1.56711"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.300022"
                                 y3="-10.577316"
                                 z3="-1.735001"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.801385"
                                 y3="-11.331429"
                                 z3="0.490235"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.132498"
                                 y3="-8.341488"
                                 z3="-1.606893"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.202668"
                                 y3="-7.594287"
                                 z3="0.448909"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.203528"
                                 y3="-4.145875"
                                 z3="-3.213502"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.136443"
                                 y3="-5.739253"
                                 z3="-0.268851"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.787792"
                                 y3="-10.196868"
                                 z3="-0.86592"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.679585"
                                 y3="-8.576017"
                                 z3="-0.057426"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.559683"
                                 y3="-6.674217"
                                 z3="-1.660955"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.629149"
                                 y3="-2.698106"
                                 z3="-4.015892"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.522789"
                                 y3="-3.609271"
                                 z3="-2.164254"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.321039"
                                 y3="-5.873708"
                                 z3="-1.667775"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.232927"
                                 y3="-7.400378"
                                 z3="-1.131645"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.485329"
                                 y3="-4.113676"
                                 z3="-0.796697"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.138414"
                                 y3="-5.789773"
                                 z3="-4.869521"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.268215"
                                 y3="-7.868701"
                                 z3="0.223003"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.111232"
                                 y3="-6.738088"
                                 z3="0.90856"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7734,-5.4882,-3.7618;3.7371,-10.2491,-2.2423;6.4872,-5.9512,-3.1852;2.1127,-7.4809,-3.7861;1.9712,-5.5039,-3.9081;3.4387,-7.5664,-4.9768;.9145,-6.7769,-1.8598;.6619,-7.9192,-4.6835;2.4101,-8.9251,-2.7126;3.8539,-6.4309,-2.2148;4.5206,-4.9197,-4.5732;1.939,-4.2668,-1.5921;3.5049,-10.9287,-1.5671;.3,-10.5773,-1.735;1.8014,-11.3314,.4902;6.1325,-8.3415,-1.6069;4.2027,-7.5943,.4489;3.2035,-4.1459,-3.2135;6.1364,-5.7393,-.2689;1.7878,-10.1969,-.8659;1.6796,-8.576,-.0574;5.5597,-6.6742,-1.661;2.6291,-2.6981,-4.0159;4.5228,-3.6093,-2.1643;1.321,-5.8737,-1.6678;1.2329,-7.4004,-1.1316;2.4853,-4.1137,-.7967;4.1384,-5.7898,-4.8695;3.2682,-7.8687,.223;4.1112,-6.7381,.9086;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06170753</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00459685</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">0.00118440</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">0.00459685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118440</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02198692</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">0.00755223</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="H"
                                 id="a1"
                                 x3="5.778441"
                                 y3="-5.497406"
                                 z3="-3.764332"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.753292"
                                 y3="-10.240181"
                                 z3="-2.235515"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.490083"
                                 y3="-5.964222"
                                 z3="-3.186033"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.112409"
                                 y3="-7.476035"
                                 z3="-3.77851"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.973368"
                                 y3="-5.498505"
                                 z3="-3.908896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.43338"
                                 y3="-7.568211"
                                 z3="-4.973729"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.917129"
                                 y3="-6.77152"
                                 z3="-1.85431"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.656872"
                                 y3="-7.914602"
                                 z3="-4.669055"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.413618"
                                 y3="-8.92027"
                                 z3="-2.705755"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.849409"
                                 y3="-6.424455"
                                 z3="-2.219299"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.522514"
                                 y3="-4.919288"
                                 z3="-4.574809"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.936374"
                                 y3="-4.258321"
                                 z3="-1.595912"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.51718"
                                 y3="-10.925862"
                                 z3="-1.567854"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.316909"
                                 y3="-10.598324"
                                 z3="-1.743851"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.813118"
                                 y3="-11.335279"
                                 z3="0.491303"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.110511"
                                 y3="-8.352934"
                                 z3="-1.613111"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.189778"
                                 y3="-7.596863"
                                 z3="0.449382"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.205143"
                                 y3="-4.142674"
                                 z3="-3.213261"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.135206"
                                 y3="-5.753629"
                                 z3="-0.269471"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.797097"
                                 y3="-10.203912"
                                 z3="-0.868163"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.668357"
                                 y3="-8.583526"
                                 z3="-0.060993"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.552821"
                                 y3="-6.68089"
                                 z3="-1.665018"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.639685"
                                 y3="-2.694243"
                                 z3="-4.02069"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.52471"
                                 y3="-3.607591"
                                 z3="-2.162495"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.321458"
                                 y3="-5.867988"
                                 z3="-1.660281"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.234407"
                                 y3="-7.397843"
                                 z3="-1.127621"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.477517"
                                 y3="-4.093771"
                                 z3="-0.799213"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.137197"
                                 y3="-5.786955"
                                 z3="-4.872347"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.253377"
                                 y3="-7.865075"
                                 z3="0.223282"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.10644"
                                 y3="-6.734824"
                                 z3="0.899559"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7784,-5.4974,-3.7643;3.7533,-10.2402,-2.2355;6.4901,-5.9642,-3.186;2.1124,-7.476,-3.7785;1.9734,-5.4985,-3.9089;3.4334,-7.5682,-4.9737;.9171,-6.7715,-1.8543;.6569,-7.9146,-4.6691;2.4136,-8.9203,-2.7058;3.8494,-6.4245,-2.2193;4.5225,-4.9193,-4.5748;1.9364,-4.2583,-1.5959;3.5172,-10.9259,-1.5679;.3169,-10.5983,-1.7439;1.8131,-11.3353,.4913;6.1105,-8.3529,-1.6131;4.1898,-7.5969,.4494;3.2051,-4.1427,-3.2133;6.1352,-5.7536,-.2695;1.7971,-10.2039,-.8682;1.6684,-8.5835,-.061;5.5528,-6.6809,-1.665;2.6397,-2.6942,-4.0207;4.5247,-3.6076,-2.1625;1.3215,-5.868,-1.6603;1.2344,-7.3978,-1.1276;2.4775,-4.0938,-.7992;4.1372,-5.787,-4.8723;3.2534,-7.8651,.2233;4.1064,-6.7348,.8996;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06176943</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00361712</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">0.00095441</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">0.00361712</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095441</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02552912</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">0.00799099</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="H"
                                 id="a1"
                                 x3="5.773244"
                                 y3="-5.498695"
                                 z3="-3.767612"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.77096"
                                 y3="-10.228784"
                                 z3="-2.223507"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.483081"
                                 y3="-5.973862"
                                 z3="-3.19054"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.113676"
                                 y3="-7.471771"
                                 z3="-3.770517"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.976645"
                                 y3="-5.492443"
                                 z3="-3.910657"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.430641"
                                 y3="-7.564418"
                                 z3="-4.969834"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.922138"
                                 y3="-6.764719"
                                 z3="-1.849314"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.654399"
                                 y3="-7.910049"
                                 z3="-4.655456"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.416826"
                                 y3="-8.918128"
                                 z3="-2.700049"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.840578"
                                 y3="-6.418671"
                                 z3="-2.219669"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.528339"
                                 y3="-4.919674"
                                 z3="-4.574142"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.934925"
                                 y3="-4.248247"
                                 z3="-1.600213"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.530518"
                                 y3="-10.917474"
                                 z3="-1.560268"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.332453"
                                 y3="-10.618323"
                                 z3="-1.754584"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.820505"
                                 y3="-11.341164"
                                 z3="0.49083"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.084982"
                                 y3="-8.36397"
                                 z3="-1.625116"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.180783"
                                 y3="-7.605861"
                                 z3="0.452929"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.2077"
                                 y3="-4.139799"
                                 z3="-3.215062"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.131805"
                                 y3="-5.76793"
                                 z3="-0.272225"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.804217"
                                 y3="-10.21144"
                                 z3="-0.870487"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.657618"
                                 y3="-8.592134"
                                 z3="-0.061089"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.542819"
                                 y3="-6.686938"
                                 z3="-1.671286"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.651251"
                                 y3="-2.692256"
                                 z3="-4.030394"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.526349"
                                 y3="-3.60534"
                                 z3="-2.162032"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.327857"
                                 y3="-5.862205"
                                 z3="-1.653914"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.235045"
                                 y3="-7.396985"
                                 z3="-1.125059"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.472298"
                                 y3="-4.070569"
                                 z3="-0.80371"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.141109"
                                 y3="-5.786023"
                                 z3="-4.872833"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.242803"
                                 y3="-7.869742"
                                 z3="0.227119"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.102239"
                                 y3="-6.737586"
                                 z3="0.891694"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7732,-5.4987,-3.7676;3.771,-10.2288,-2.2235;6.4831,-5.9739,-3.1905;2.1137,-7.4718,-3.7705;1.9766,-5.4924,-3.9107;3.4306,-7.5644,-4.9698;.9221,-6.7647,-1.8493;.6544,-7.91,-4.6555;2.4168,-8.9181,-2.7;3.8406,-6.4187,-2.2197;4.5283,-4.9197,-4.5741;1.9349,-4.2482,-1.6002;3.5305,-10.9175,-1.5603;.3325,-10.6183,-1.7546;1.8205,-11.3412,.4908;6.085,-8.364,-1.6251;4.1808,-7.6059,.4529;3.2077,-4.1398,-3.2151;6.1318,-5.7679,-.2722;1.8042,-10.2114,-.8705;1.6576,-8.5921,-.0611;5.5428,-6.6869,-1.6713;2.6513,-2.6923,-4.0304;4.5263,-3.6053,-2.162;1.3279,-5.8622,-1.6539;1.235,-7.397,-1.1251;2.4723,-4.0706,-.8037;4.1411,-5.786,-4.8728;3.2428,-7.8697,.2271;4.1022,-6.7376,.8917;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06178858</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00338270</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">0.00080074</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">0.00338270</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00080074</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03430381</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">0.01145619</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="H"
                                 id="a1"
                                 x3="5.766722"
                                 y3="-5.498813"
                                 z3="-3.776574"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.799248"
                                 y3="-10.207761"
                                 z3="-2.189203"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.474376"
                                 y3="-5.980523"
                                 z3="-3.196568"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.115622"
                                 y3="-7.467364"
                                 z3="-3.760726"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.979113"
                                 y3="-5.484297"
                                 z3="-3.910849"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.428544"
                                 y3="-7.550906"
                                 z3="-4.965757"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.930246"
                                 y3="-6.757205"
                                 z3="-1.844168"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.653096"
                                 y3="-7.905027"
                                 z3="-4.639854"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.421847"
                                 y3="-8.918882"
                                 z3="-2.697005"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.829555"
                                 y3="-6.411435"
                                 z3="-2.216302"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.530614"
                                 y3="-4.916893"
                                 z3="-4.578763"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.935814"
                                 y3="-4.235622"
                                 z3="-1.604895"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.549778"
                                 y3="-10.898545"
                                 z3="-1.531133"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.35023"
                                 y3="-10.63968"
                                 z3="-1.776668"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.813748"
                                 y3="-11.349877"
                                 z3="0.488151"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.058716"
                                 y3="-8.373883"
                                 z3="-1.645516"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.174236"
                                 y3="-7.629494"
                                 z3="0.460025"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.20976"
                                 y3="-4.134537"
                                 z3="-3.220215"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.123077"
                                 y3="-5.784833"
                                 z3="-0.274336"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.806775"
                                 y3="-10.219905"
                                 z3="-0.873228"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.641026"
                                 y3="-8.601282"
                                 z3="-0.062105"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.532066"
                                 y3="-6.691979"
                                 z3="-1.680822"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.660624"
                                 y3="-2.689592"
                                 z3="-4.045447"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.529607"
                                 y3="-3.600548"
                                 z3="-2.167126"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.339393"
                                 y3="-5.856777"
                                 z3="-1.646863"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.234403"
                                 y3="-7.398087"
                                 z3="-1.122424"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.473016"
                                 y3="-4.047605"
                                 z3="-0.810609"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.140823"
                                 y3="-5.782567"
                                 z3="-4.878029"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.234489"
                                 y3="-7.886782"
                                 z3="0.233797"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.10124"
                                 y3="-6.754499"
                                 z3="0.886213"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7667,-5.4988,-3.7766;3.7992,-10.2078,-2.1892;6.4744,-5.9805,-3.1966;2.1156,-7.4674,-3.7607;1.9791,-5.4843,-3.9108;3.4285,-7.5509,-4.9658;.9302,-6.7572,-1.8442;.6531,-7.905,-4.6399;2.4218,-8.9189,-2.697;3.8296,-6.4114,-2.2163;4.5306,-4.9169,-4.5788;1.9358,-4.2356,-1.6049;3.5498,-10.8985,-1.5311;.3502,-10.6397,-1.7767;1.8137,-11.3499,.4882;6.0587,-8.3739,-1.6455;4.1742,-7.6295,.46;3.2098,-4.1345,-3.2202;6.1231,-5.7848,-.2743;1.8068,-10.2199,-.8732;1.641,-8.6013,-.0621;5.5321,-6.692,-1.6808;2.6606,-2.6896,-4.0454;4.5296,-3.6005,-2.1671;1.3394,-5.8568,-1.6469;1.2344,-7.3981,-1.1224;2.473,-4.0476,-.8106;4.1408,-5.7826,-4.878;3.2345,-7.8868,.2338;4.1012,-6.7545,.8862;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06178891</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00327537</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">0.00107122</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">0.00327537</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00107122</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02306102</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">0.00749726</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="H"
                                 id="a1"
                                 x3="5.7586"
                                 y3="-5.496496"
                                 z3="-3.780861"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.819467"
                                 y3="-10.190824"
                                 z3="-2.166142"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.466165"
                                 y3="-5.981885"
                                 z3="-3.201025"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.117284"
                                 y3="-7.465562"
                                 z3="-3.75496"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.979911"
                                 y3="-5.479613"
                                 z3="-3.910757"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.427653"
                                 y3="-7.543893"
                                 z3="-4.963836"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.933761"
                                 y3="-6.752762"
                                 z3="-1.842455"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.653012"
                                 y3="-7.903091"
                                 z3="-4.63044"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.426357"
                                 y3="-8.91827"
                                 z3="-2.694426"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.821219"
                                 y3="-6.408187"
                                 z3="-2.213388"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.53338"
                                 y3="-4.917358"
                                 z3="-4.580595"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.938433"
                                 y3="-4.226987"
                                 z3="-1.606868"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.563742"
                                 y3="-10.884466"
                                 z3="-1.513573"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.361564"
                                 y3="-10.651497"
                                 z3="-1.790598"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.810571"
                                 y3="-11.356501"
                                 z3="0.484578"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.043079"
                                 y3="-8.381945"
                                 z3="-1.66008"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.168385"
                                 y3="-7.643043"
                                 z3="0.46508"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.211505"
                                 y3="-4.131861"
                                 z3="-3.223536"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.120245"
                                 y3="-5.800167"
                                 z3="-0.276477"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.808226"
                                 y3="-10.22406"
                                 z3="-0.874496"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.630391"
                                 y3="-8.606735"
                                 z3="-0.062688"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.526025"
                                 y3="-6.696916"
                                 z3="-1.687657"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.665215"
                                 y3="-2.688237"
                                 z3="-4.053307"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.532695"
                                 y3="-3.599356"
                                 z3="-2.170807"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.344665"
                                 y3="-5.853479"
                                 z3="-1.644172"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.232376"
                                 y3="-7.396268"
                                 z3="-1.120246"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.476139"
                                 y3="-4.033213"
                                 z3="-0.814286"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.141009"
                                 y3="-5.782558"
                                 z3="-4.879196"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.228291"
                                 y3="-7.896762"
                                 z3="0.238382"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.098437"
                                 y3="-6.763209"
                                 z3="0.881834"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7586,-5.4965,-3.7809;3.8195,-10.1908,-2.1661;6.4662,-5.9819,-3.201;2.1173,-7.4656,-3.755;1.9799,-5.4796,-3.9108;3.4277,-7.5439,-4.9638;.9338,-6.7528,-1.8425;.653,-7.9031,-4.6304;2.4264,-8.9183,-2.6944;3.8212,-6.4082,-2.2134;4.5334,-4.9174,-4.5806;1.9384,-4.227,-1.6069;3.5637,-10.8845,-1.5136;.3616,-10.6515,-1.7906;1.8106,-11.3565,.4846;6.0431,-8.3819,-1.6601;4.1684,-7.643,.4651;3.2115,-4.1319,-3.2235;6.1202,-5.8002,-.2765;1.8082,-10.2241,-.8745;1.6304,-8.6067,-.0627;5.526,-6.6969,-1.6877;2.6652,-2.6882,-4.0533;4.5327,-3.5994,-2.1708;1.3447,-5.8535,-1.6442;1.2324,-7.3963,-1.1202;2.4761,-4.0332,-.8143;4.141,-5.7826,-4.8792;3.2283,-7.8968,.2384;4.0984,-6.7632,.8818;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06179644</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00359529</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">0.00108834</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">0.00359529</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00108834</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05549778</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">0.01428587</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="H"
                                 id="a1"
                                 x3="5.746169"
                                 y3="-5.493758"
                                 z3="-3.792366"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.860033"
                                 y3="-10.158318"
                                 z3="-2.110644"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.454358"
                                 y3="-5.98044"
                                 z3="-3.209939"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.122596"
                                 y3="-7.464315"
                                 z3="-3.746482"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.979284"
                                 y3="-5.472043"
                                 z3="-3.907393"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.428046"
                                 y3="-7.532234"
                                 z3="-4.963099"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.941427"
                                 y3="-6.749628"
                                 z3="-1.840376"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.655493"
                                 y3="-7.902344"
                                 z3="-4.6155"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.43914"
                                 y3="-8.916432"
                                 z3="-2.691115"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.809775"
                                 y3="-6.403895"
                                 z3="-2.208022"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.532694"
                                 y3="-4.914698"
                                 z3="-4.587893"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.945666"
                                 y3="-4.213927"
                                 z3="-1.607541"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.588014"
                                 y3="-10.859855"
                                 z3="-1.473794"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.3798"
                                 y3="-10.663457"
                                 z3="-1.821863"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.791654"
                                 y3="-11.370018"
                                 z3="0.474541"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.022918"
                                 y3="-8.395206"
                                 z3="-1.689117"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.156465"
                                 y3="-7.665815"
                                 z3="0.477034"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.212018"
                                 y3="-4.124798"
                                 z3="-3.229395"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.11875"
                                 y3="-5.828613"
                                 z3="-0.282732"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.805563"
                                 y3="-10.22875"
                                 z3="-0.876177"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.609066"
                                 y3="-8.615337"
                                 z3="-0.063291"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.519055"
                                 y3="-6.705604"
                                 z3="-1.702312"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.666747"
                                 y3="-2.681958"
                                 z3="-4.061801"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.539399"
                                 y3="-3.598641"
                                 z3="-2.180422"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.355476"
                                 y3="-5.853123"
                                 z3="-1.638658"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.228956"
                                 y3="-7.396187"
                                 z3="-1.116619"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.486926"
                                 y3="-4.014667"
                                 z3="-0.818708"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.13498"
                                 y3="-5.778905"
                                 z3="-4.884854"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.217267"
                                 y3="-7.915835"
                                 z3="0.248225"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.090066"
                                 y3="-6.776399"
                                 z3="0.873315"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7462,-5.4938,-3.7924;3.86,-10.1583,-2.1106;6.4544,-5.9804,-3.2099;2.1226,-7.4643,-3.7465;1.9793,-5.472,-3.9074;3.428,-7.5322,-4.9631;.9414,-6.7496,-1.8404;.6555,-7.9023,-4.6155;2.4391,-8.9164,-2.6911;3.8098,-6.4039,-2.208;4.5327,-4.9147,-4.5879;1.9457,-4.2139,-1.6075;3.588,-10.8599,-1.4738;.3798,-10.6635,-1.8219;1.7917,-11.37,.4745;6.0229,-8.3952,-1.6891;4.1565,-7.6658,.477;3.212,-4.1248,-3.2294;6.1188,-5.8286,-.2827;1.8056,-10.2287,-.8762;1.6091,-8.6153,-.0633;5.5191,-6.7056,-1.7023;2.6667,-2.682,-4.0618;4.5394,-3.5986,-2.1804;1.3555,-5.8531,-1.6387;1.229,-7.3962,-1.1166;2.4869,-4.0147,-.8187;4.135,-5.7789,-4.8849;3.2173,-7.9158,.2482;4.0901,-6.7764,.8733;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06182767</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00297971</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">0.00089930</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">0.00297971</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089930</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03931461</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">0.01013517</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="H"
                                 id="a1"
                                 x3="5.73897"
                                 y3="-5.49514"
                                 z3="-3.800753"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.88963"
                                 y3="-10.134677"
                                 z3="-2.07133"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.448076"
                                 y3="-5.980747"
                                 z3="-3.216773"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.126972"
                                 y3="-7.463776"
                                 z3="-3.74181"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.977917"
                                 y3="-5.466642"
                                 z3="-3.903525"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.428942"
                                 y3="-7.527788"
                                 z3="-4.963279"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.946667"
                                 y3="-6.748808"
                                 z3="-1.838258"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.657441"
                                 y3="-7.901108"
                                 z3="-4.606827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.447284"
                                 y3="-8.913702"
                                 z3="-2.688579"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.803004"
                                 y3="-6.402646"
                                 z3="-2.204818"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.529227"
                                 y3="-4.912119"
                                 z3="-4.595204"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.952554"
                                 y3="-4.206472"
                                 z3="-1.60651"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.605839"
                                 y3="-10.844657"
                                 z3="-1.449712"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.393258"
                                 y3="-10.668013"
                                 z3="-1.843571"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.778415"
                                 y3="-11.384009"
                                 z3="0.464605"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.009373"
                                 y3="-8.40579"
                                 z3="-1.707198"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.144293"
                                 y3="-7.673026"
                                 z3="0.490236"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.211709"
                                 y3="-4.118631"
                                 z3="-3.233344"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.121655"
                                 y3="-5.849674"
                                 z3="-0.288832"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.804935"
                                 y3="-10.232852"
                                 z3="-0.876847"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.596454"
                                 y3="-8.623735"
                                 z3="-0.062187"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.515308"
                                 y3="-6.712966"
                                 z3="-1.712638"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.666873"
                                 y3="-2.673504"
                                 z3="-4.062387"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.546259"
                                 y3="-3.602061"
                                 z3="-2.188142"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.362593"
                                 y3="-5.854313"
                                 z3="-1.634057"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.227696"
                                 y3="-7.395836"
                                 z3="-1.113708"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.497202"
                                 y3="-4.005225"
                                 z3="-0.820523"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.127841"
                                 y3="-5.775231"
                                 z3="-4.891166"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.208267"
                                 y3="-7.928096"
                                 z3="0.257111"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.073146"
                                 y3="-6.773957"
                                 z3="0.863024"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.739,-5.4951,-3.8008;3.8896,-10.1347,-2.0713;6.4481,-5.9807,-3.2168;2.127,-7.4638,-3.7418;1.9779,-5.4666,-3.9035;3.4289,-7.5278,-4.9633;.9467,-6.7488,-1.8383;.6574,-7.9011,-4.6068;2.4473,-8.9137,-2.6886;3.803,-6.4026,-2.2048;4.5292,-4.9121,-4.5952;1.9526,-4.2065,-1.6065;3.6058,-10.8447,-1.4497;.3933,-10.668,-1.8436;1.7784,-11.384,.4646;6.0094,-8.4058,-1.7072;4.1443,-7.673,.4902;3.2117,-4.1186,-3.2333;6.1217,-5.8497,-.2888;1.8049,-10.2329,-.8768;1.5965,-8.6237,-.0622;5.5153,-6.713,-1.7126;2.6669,-2.6735,-4.0624;4.5463,-3.6021,-2.1881;1.3626,-5.8543,-1.6341;1.2277,-7.3958,-1.1137;2.4972,-4.0052,-.8205;4.1278,-5.7752,-4.8912;3.2083,-7.9281,.2571;4.0731,-6.774,.863;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06191394</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00293385</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">0.00090515</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">0.00293385</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090515</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01521832</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">0.00524496</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="H"
                                 id="a1"
                                 x3="5.737237"
                                 y3="-5.494988"
                                 z3="-3.805339"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.900211"
                                 y3="-10.128155"
                                 z3="-2.056111"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.447566"
                                 y3="-5.979716"
                                 z3="-3.222804"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.131752"
                                 y3="-7.464847"
                                 z3="-3.741555"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.977828"
                                 y3="-5.465409"
                                 z3="-3.901617"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.432955"
                                 y3="-7.53099"
                                 z3="-4.963369"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.949096"
                                 y3="-6.750747"
                                 z3="-1.837426"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.661695"
                                 y3="-7.901737"
                                 z3="-4.606835"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.452386"
                                 y3="-8.910667"
                                 z3="-2.68596"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.802385"
                                 y3="-6.40473"
                                 z3="-2.202759"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.52519"
                                 y3="-4.909344"
                                 z3="-4.598386"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.955325"
                                 y3="-4.20537"
                                 z3="-1.604801"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.610663"
                                 y3="-10.843088"
                                 z3="-1.442976"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.396953"
                                 y3="-10.662948"
                                 z3="-1.852102"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.767401"
                                 y3="-11.393859"
                                 z3="0.459097"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.005351"
                                 y3="-8.410905"
                                 z3="-1.715976"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.137964"
                                 y3="-7.668639"
                                 z3="0.502894"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.208761"
                                 y3="-4.113708"
                                 z3="-3.234934"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.127819"
                                 y3="-5.859855"
                                 z3="-0.294194"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.803716"
                                 y3="-10.235013"
                                 z3="-0.87531"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.593198"
                                 y3="-8.628909"
                                 z3="-0.058537"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.516194"
                                 y3="-6.71645"
                                 z3="-1.719589"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.663875"
                                 y3="-2.664757"
                                 z3="-4.057075"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.548565"
                                 y3="-3.605816"
                                 z3="-2.192378"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.364634"
                                 y3="-5.856644"
                                 z3="-1.632292"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.229074"
                                 y3="-7.396166"
                                 z3="-1.112692"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.502096"
                                 y3="-4.004973"
                                 z3="-0.820074"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.123459"
                                 y3="-5.771518"
                                 z3="-4.89517"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.205834"
                                 y3="-7.93299"
                                 z3="0.26577"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.058617"
                                 y3="-6.762261"
                                 z3="0.855498"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7372,-5.495,-3.8053;3.9002,-10.1282,-2.0561;6.4476,-5.9797,-3.2228;2.1318,-7.4648,-3.7416;1.9778,-5.4654,-3.9016;3.433,-7.531,-4.9634;.9491,-6.7507,-1.8374;.6617,-7.9017,-4.6068;2.4524,-8.9107,-2.686;3.8024,-6.4047,-2.2028;4.5252,-4.9093,-4.5984;1.9553,-4.2054,-1.6048;3.6107,-10.8431,-1.443;.397,-10.6629,-1.8521;1.7674,-11.3939,.4591;6.0054,-8.4109,-1.716;4.138,-7.6686,.5029;3.2088,-4.1137,-3.2349;6.1278,-5.8599,-.2942;1.8037,-10.235,-.8753;1.5932,-8.6289,-.0585;5.5162,-6.7165,-1.7196;2.6639,-2.6648,-4.0571;4.5486,-3.6058,-2.1924;1.3646,-5.8566,-1.6323;1.2291,-7.3962,-1.1127;2.5021,-4.005,-.8201;4.1235,-5.7715,-4.8952;3.2058,-7.933,.2658;4.0586,-6.7623,.8555;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06202165</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00394281</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">0.00097236</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">0.00394281</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097236</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02143564</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">0.00779163</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="H"
                                 id="a1"
                                 x3="5.735164"
                                 y3="-5.494226"
                                 z3="-3.811301"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.914509"
                                 y3="-10.112579"
                                 z3="-2.034676"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.446928"
                                 y3="-5.980099"
                                 z3="-3.23237"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.13774"
                                 y3="-7.464623"
                                 z3="-3.740521"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.979276"
                                 y3="-5.462112"
                                 z3="-3.90111"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.438622"
                                 y3="-7.535676"
                                 z3="-4.961526"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.952106"
                                 y3="-6.750458"
                                 z3="-1.836584"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.667037"
                                 y3="-7.899961"
                                 z3="-4.607186"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.456621"
                                 y3="-8.905624"
                                 z3="-2.68137"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.800145"
                                 y3="-6.407847"
                                 z3="-2.199894"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.521383"
                                 y3="-4.904986"
                                 z3="-4.602215"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.958493"
                                 y3="-4.202629"
                                 z3="-1.603892"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.620423"
                                 y3="-10.835418"
                                 z3="-1.433023"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.406819"
                                 y3="-10.664553"
                                 z3="-1.862394"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.758971"
                                 y3="-11.408221"
                                 z3="0.454855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.993251"
                                 y3="-8.421018"
                                 z3="-1.731752"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.126437"
                                 y3="-7.666138"
                                 z3="0.522265"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.20514"
                                 y3="-4.106022"
                                 z3="-3.238071"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.13486"
                                 y3="-5.878511"
                                 z3="-0.301997"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.804966"
                                 y3="-10.240906"
                                 z3="-0.871788"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.585422"
                                 y3="-8.639003"
                                 z3="-0.052548"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.51577"
                                 y3="-6.723194"
                                 z3="-1.731263"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.66258"
                                 y3="-2.651076"
                                 z3="-4.05085"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.551833"
                                 y3="-3.610907"
                                 z3="-2.198278"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.367167"
                                 y3="-5.856717"
                                 z3="-1.630219"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.230211"
                                 y3="-7.394549"
                                 z3="-1.111954"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.507815"
                                 y3="-4.002923"
                                 z3="-0.820774"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.119795"
                                 y3="-5.765641"
                                 z3="-4.901023"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.198954"
                                 y3="-7.940156"
                                 z3="0.279872"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.039363"
                                 y3="-6.749426"
                                 z3="0.844585"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7352,-5.4942,-3.8113;3.9145,-10.1126,-2.0347;6.4469,-5.9801,-3.2324;2.1377,-7.4646,-3.7405;1.9793,-5.4621,-3.9011;3.4386,-7.5357,-4.9615;.9521,-6.7505,-1.8366;.667,-7.9,-4.6072;2.4566,-8.9056,-2.6814;3.8001,-6.4078,-2.1999;4.5214,-4.905,-4.6022;1.9585,-4.2026,-1.6039;3.6204,-10.8354,-1.433;.4068,-10.6646,-1.8624;1.759,-11.4082,.4549;5.9933,-8.421,-1.7318;4.1264,-7.6661,.5223;3.2051,-4.106,-3.2381;6.1349,-5.8785,-.302;1.805,-10.2409,-.8718;1.5854,-8.639,-.0525;5.5158,-6.7232,-1.7313;2.6626,-2.6511,-4.0508;4.5518,-3.6109,-2.1983;1.3672,-5.8567,-1.6302;1.2302,-7.3945,-1.112;2.5078,-4.0029,-.8208;4.1198,-5.7656,-4.901;3.199,-7.9402,.2799;4.0394,-6.7494,.8446;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06213235</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00433994</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">0.00113707</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">0.00433994</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00113707</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05479077</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">0.01524664</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="H"
                                 id="a1"
                                 x3="5.731146"
                                 y3="-5.490352"
                                 z3="-3.824766"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="3.942717"
                                 y3="-10.080643"
                                 z3="-1.979885"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.444989"
                                 y3="-5.980187"
                                 z3="-3.249957"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.148579"
                                 y3="-7.461507"
                                 z3="-3.735618"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.983997"
                                 y3="-5.454059"
                                 z3="-3.903346"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.447432"
                                 y3="-7.533435"
                                 z3="-4.958103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.958059"
                                 y3="-6.746772"
                                 z3="-1.83722"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.676414"
                                 y3="-7.896297"
                                 z3="-4.601692"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.469261"
                                 y3="-8.899206"
                                 z3="-2.675622"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.79479"
                                 y3="-6.410556"
                                 z3="-2.195489"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.516967"
                                 y3="-4.892604"
                                 z3="-4.609149"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.9598"
                                 y3="-4.196162"
                                 z3="-1.604693"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.63857"
                                 y3="-10.813831"
                                 z3="-1.395403"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.432212"
                                 y3="-10.681151"
                                 z3="-1.886143"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.742954"
                                 y3="-11.421313"
                                 z3="0.455754"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.96543"
                                 y3="-8.440492"
                                 z3="-1.771115"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.10842"
                                 y3="-7.683846"
                                 z3="0.553444"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.199077"
                                 y3="-4.092792"
                                 z3="-3.243261"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.140468"
                                 y3="-5.918074"
                                 z3="-0.314685"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.806514"
                                 y3="-10.249507"
                                 z3="-0.866185"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.560973"
                                 y3="-8.650358"
                                 z3="-0.050473"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.513473"
                                 y3="-6.736049"
                                 z3="-1.755711"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.661723"
                                 y3="-2.630592"
                                 z3="-4.046449"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.555074"
                                 y3="-3.614028"
                                 z3="-2.207182"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.373023"
                                 y3="-5.854055"
                                 z3="-1.627244"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.228614"
                                 y3="-7.393364"
                                 z3="-1.112872"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.512196"
                                 y3="-3.996522"
                                 z3="-0.823747"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.114594"
                                 y3="-5.75022"
                                 z3="-4.913192"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.183406"
                                 y3="-7.955238"
                                 z3="0.303145"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.026925"
                                 y3="-6.751988"
                                 z3="0.829857"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7311,-5.4904,-3.8248;3.9427,-10.0806,-1.9799;6.445,-5.9802,-3.25;2.1486,-7.4615,-3.7356;1.984,-5.4541,-3.9033;3.4474,-7.5334,-4.9581;.9581,-6.7468,-1.8372;.6764,-7.8963,-4.6017;2.4693,-8.8992,-2.6756;3.7948,-6.4106,-2.1955;4.517,-4.8926,-4.6091;1.9598,-4.1962,-1.6047;3.6386,-10.8138,-1.3954;.4322,-10.6812,-1.8861;1.743,-11.4213,.4558;5.9654,-8.4405,-1.7711;4.1084,-7.6838,.5534;3.1991,-4.0928,-3.2433;6.1405,-5.9181,-.3147;1.8065,-10.2495,-.8662;1.561,-8.6504,-.0505;5.5135,-6.736,-1.7557;2.6617,-2.6306,-4.0464;4.5551,-3.614,-2.2072;1.373,-5.8541,-1.6272;1.2286,-7.3934,-1.1129;2.5122,-3.9965,-.8237;4.1146,-5.7502,-4.9132;3.1834,-7.9552,.3031;4.0269,-6.752,.8299;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06234211</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391420</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">0.00115484</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">0.00391420</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115484</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22052670</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">0.06446728</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="H"
                                 id="a1"
                                 x3="5.702283"
                                 y3="-5.472085"
                                 z3="-3.880183"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.04097"
                                 y3="-9.925414"
                                 z3="-1.759358"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.425465"
                                 y3="-5.982611"
                                 z3="-3.325402"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.191034"
                                 y3="-7.444293"
                                 z3="-3.717201"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.009361"
                                 y3="-5.41733"
                                 z3="-3.91996"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.485235"
                                 y3="-7.517729"
                                 z3="-4.943074"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.972095"
                                 y3="-6.722966"
                                 z3="-1.850855"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.71522"
                                 y3="-7.874758"
                                 z3="-4.584559"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.516057"
                                 y3="-8.869946"
                                 z3="-2.654593"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768855"
                                 y3="-6.431294"
                                 z3="-2.173277"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.511423"
                                 y3="-4.845667"
                                 z3="-4.630373"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.964182"
                                 y3="-4.168294"
                                 z3="-1.611482"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.71105"
                                 y3="-10.700619"
                                 z3="-1.243739"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.554105"
                                 y3="-10.769284"
                                 z3="-1.96551"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.715747"
                                 y3="-11.46642"
                                 z3="0.46892"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.840211"
                                 y3="-8.521055"
                                 z3="-1.936049"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.029179"
                                 y3="-7.767657"
                                 z3="0.695129"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.180966"
                                 y3="-4.043149"
                                 z3="-3.263087"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.152167"
                                 y3="-6.089826"
                                 z3="-0.373403"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.823427"
                                 y3="-10.283063"
                                 z3="-0.839219"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.457931"
                                 y3="-8.697198"
                                 z3="-0.046433"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.498336"
                                 y3="-6.793439"
                                 z3="-1.860396"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.669877"
                                 y3="-2.552353"
                                 z3="-4.030193"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.570534"
                                 y3="-3.633819"
                                 z3="-2.239587"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.386606"
                                 y3="-5.834529"
                                 z3="-1.624819"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.207634"
                                 y3="-7.380447"
                                 z3="-1.125812"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.527191"
                                 y3="-3.972615"
                                 z3="-0.837243"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.102673"
                                 y3="-5.688351"
                                 z3="-4.958578"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.113037"
                                 y3="-8.012096"
                                 z3="0.407434"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.994951"
                                 y3="-6.796893"
                                 z3="0.775903"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7023,-5.4721,-3.8802;4.041,-9.9254,-1.7594;6.4255,-5.9826,-3.3254;2.191,-7.4443,-3.7172;2.0094,-5.4173,-3.92;3.4852,-7.5177,-4.9431;.9721,-6.723,-1.8509;.7152,-7.8748,-4.5846;2.5161,-8.8699,-2.6546;3.7689,-6.4313,-2.1733;4.5114,-4.8457,-4.6304;1.9642,-4.1683,-1.6115;3.7111,-10.7006,-1.2437;.5541,-10.7693,-1.9655;1.7157,-11.4664,.4689;5.8402,-8.5211,-1.936;4.0292,-7.7677,.6951;3.181,-4.0431,-3.2631;6.1522,-6.0898,-.3734;1.8234,-10.2831,-.8392;1.4579,-8.6972,-.0464;5.4983,-6.7934,-1.8604;2.6699,-2.5524,-4.0302;4.5705,-3.6338,-2.2396;1.3866,-5.8345,-1.6248;1.2076,-7.3804,-1.1258;2.5272,-3.9726,-.8372;4.1027,-5.6884,-4.9586;3.113,-8.0121,.4074;3.995,-6.7969,.7759;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06281245</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01054854</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">0.00251717</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">0.01054854</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00251717</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03961305</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">0.01140387</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="H"
                                 id="a1"
                                 x3="5.716433"
                                 y3="-5.472545"
                                 z3="-3.875479"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.036871"
                                 y3="-9.965027"
                                 z3="-1.793916"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.438187"
                                 y3="-5.988127"
                                 z3="-3.325012"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.192817"
                                 y3="-7.44462"
                                 z3="-3.724117"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.007776"
                                 y3="-5.421024"
                                 z3="-3.921287"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.486475"
                                 y3="-7.515492"
                                 z3="-4.950555"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.963512"
                                 y3="-6.730693"
                                 z3="-1.855077"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.716995"
                                 y3="-7.877364"
                                 z3="-4.590573"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.517809"
                                 y3="-8.875754"
                                 z3="-2.666483"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.778546"
                                 y3="-6.437482"
                                 z3="-2.180545"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.50542"
                                 y3="-4.836926"
                                 z3="-4.629073"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.954721"
                                 y3="-4.184447"
                                 z3="-1.60616"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.700626"
                                 y3="-10.722408"
                                 z3="-1.254634"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.545418"
                                 y3="-10.758315"
                                 z3="-1.949104"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.713009"
                                 y3="-11.436293"
                                 z3="0.484465"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.851751"
                                 y3="-8.525094"
                                 z3="-1.924959"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="4.029863"
                                 y3="-7.746365"
                                 z3="0.705739"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.176653"
                                 y3="-4.047486"
                                 z3="-3.254258"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.159521"
                                 y3="-6.088718"
                                 z3="-0.371822"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.826194"
                                 y3="-10.26861"
                                 z3="-0.837693"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.469883"
                                 y3="-8.672659"
                                 z3="-0.058189"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.509371"
                                 y3="-6.796969"
                                 z3="-1.857591"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.662091"
                                 y3="-2.552953"
                                 z3="-4.012419"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.563835"
                                 y3="-3.640104"
                                 z3="-2.226955"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.37466"
                                 y3="-5.840401"
                                 z3="-1.629149"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.206687"
                                 y3="-7.387787"
                                 z3="-1.131551"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.51499"
                                 y3="-3.995218"
                                 z3="-0.828408"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.099496"
                                 y3="-5.679576"
                                 z3="-4.96088"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.11586"
                                 y3="-7.993083"
                                 z3="0.409282"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.00233"
                                 y3="-6.77366"
                                 z3="0.769402"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7164,-5.4725,-3.8755;4.0369,-9.965,-1.7939;6.4382,-5.9881,-3.325;2.1928,-7.4446,-3.7241;2.0078,-5.421,-3.9213;3.4865,-7.5155,-4.9506;.9635,-6.7307,-1.8551;.717,-7.8774,-4.5906;2.5178,-8.8758,-2.6665;3.7785,-6.4375,-2.1805;4.5054,-4.8369,-4.6291;1.9547,-4.1844,-1.6062;3.7006,-10.7224,-1.2546;.5454,-10.7583,-1.9491;1.713,-11.4363,.4845;5.8518,-8.5251,-1.925;4.0299,-7.7464,.7057;3.1767,-4.0475,-3.2543;6.1595,-6.0887,-.3718;1.8262,-10.2686,-.8377;1.4699,-8.6727,-.0582;5.5094,-6.797,-1.8576;2.6621,-2.553,-4.0124;4.5638,-3.6401,-2.227;1.3747,-5.8404,-1.6291;1.2067,-7.3878,-1.1316;2.515,-3.9952,-.8284;4.0995,-5.6796,-4.9609;3.1159,-7.9931,.4093;4.0023,-6.7737,.7694;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">-8.06322942</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00729308</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">0.00216371</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">0.00729308</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216371</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12994181</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">0.04015309</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="H"
                                 id="a1"
                                 x3="5.717768"
                                 y3="-5.462754"
                                 z3="-3.912968"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.081943"
                                 y3="-9.928087"
                                 z3="-1.730136"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.446828"
                                 y3="-5.996725"
                                 z3="-3.387261"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.219871"
                                 y3="-7.43606"
                                 z3="-3.741489"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.024046"
                                 y3="-5.407045"
                                 z3="-3.935052"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.521156"
                                 y3="-7.494292"
                                 z3="-4.960593"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.936652"
                                 y3="-6.737583"
                                 z3="-1.893703"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.750297"
                                 y3="-7.864166"
                                 z3="-4.624319"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.536052"
                                 y3="-8.875584"
                                 z3="-2.698401"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.790609"
                                 y3="-6.486395"
                                 z3="-2.173924"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.49769"
                                 y3="-4.789269"
                                 z3="-4.622659"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.936559"
                                 y3="-4.214249"
                                 z3="-1.591198"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.720546"
                                 y3="-10.666991"
                                 z3="-1.17675"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.606701"
                                 y3="-10.790582"
                                 z3="-1.942342"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.695043"
                                 y3="-11.366141"
                                 z3="0.547584"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.825431"
                                 y3="-8.582114"
                                 z3="-2.013987"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.978111"
                                 y3="-7.755019"
                                 z3="0.835681"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.157237"
                                 y3="-4.031689"
                                 z3="-3.238569"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.171017"
                                 y3="-6.198391"
                                 z3="-0.415811"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.844085"
                                 y3="-10.242241"
                                 z3="-0.808811"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.431446"
                                 y3="-8.631945"
                                 z3="-0.08722"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.531822"
                                 y3="-6.844328"
                                 z3="-1.932673"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.646131"
                                 y3="-2.512144"
                                 z3="-3.948549"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.552839"
                                 y3="-3.673923"
                                 z3="-2.204795"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.337849"
                                 y3="-5.845162"
                                 z3="-1.654983"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.173846"
                                 y3="-7.398124"
                                 z3="-1.169838"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.500531"
                                 y3="-4.059079"
                                 z3="-0.808753"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.094506"
                                 y3="-5.622125"
                                 z3="-4.978755"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.077084"
                                 y3="-7.97625"
                                 z3="0.491369"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.034102"
                                 y3="-6.78674"
                                 z3="0.731905"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7178,-5.4628,-3.913;4.0819,-9.9281,-1.7301;6.4468,-5.9967,-3.3873;2.2199,-7.4361,-3.7415;2.024,-5.407,-3.9351;3.5212,-7.4943,-4.9606;.9367,-6.7376,-1.8937;.7503,-7.8642,-4.6243;2.5361,-8.8756,-2.6984;3.7906,-6.4864,-2.1739;4.4977,-4.7893,-4.6227;1.9366,-4.2142,-1.5912;3.7205,-10.667,-1.1767;.6067,-10.7906,-1.9423;1.695,-11.3661,.5476;5.8254,-8.5821,-2.014;3.9781,-7.755,.8357;3.1572,-4.0317,-3.2386;6.171,-6.1984,-.4158;1.8441,-10.2422,-.8088;1.4314,-8.6319,-.0872;5.5318,-6.8443,-1.9327;2.6461,-2.5121,-3.9485;4.5528,-3.6739,-2.2048;1.3378,-5.8452,-1.655;1.1738,-7.3981,-1.1698;2.5005,-4.0591,-.8088;4.0945,-5.6221,-4.9788;3.0771,-7.9763,.4914;4.0341,-6.7867,.7319;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06428677</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01176134</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">0.00330433</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">0.01176134</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00330433</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23602368</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">0.06780912</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="H"
                                 id="a1"
                                 x3="5.723303"
                                 y3="-5.436872"
                                 z3="-3.953031"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.131753"
                                 y3="-9.848126"
                                 z3="-1.736206"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.458927"
                                 y3="-6.014591"
                                 z3="-3.48137"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.237888"
                                 y3="-7.420083"
                                 z3="-3.779446"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.059396"
                                 y3="-5.38256"
                                 z3="-3.961153"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.56124"
                                 y3="-7.467895"
                                 z3="-4.976999"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.870782"
                                 y3="-6.723125"
                                 z3="-1.968097"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.78187"
                                 y3="-7.81696"
                                 z3="-4.701993"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.501235"
                                 y3="-8.890338"
                                 z3="-2.771075"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.815879"
                                 y3="-6.592651"
                                 z3="-2.162288"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.509832"
                                 y3="-4.727784"
                                 z3="-4.604749"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.91039"
                                 y3="-4.26149"
                                 z3="-1.580864"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.760626"
                                 y3="-10.551269"
                                 z3="-1.139592"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.695923"
                                 y3="-10.872525"
                                 z3="-1.856031"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.777052"
                                 y3="-11.247449"
                                 z3="0.671427"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.824148"
                                 y3="-8.673715"
                                 z3="-2.135085"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.856789"
                                 y3="-7.727607"
                                 z3="1.071705"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.149155"
                                 y3="-4.020111"
                                 z3="-3.213673"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.164614"
                                 y3="-6.361863"
                                 z3="-0.483728"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.899049"
                                 y3="-10.202886"
                                 z3="-0.748975"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.386528"
                                 y3="-8.587799"
                                 z3="-0.104941"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.573176"
                                 y3="-6.925916"
                                 z3="-2.047762"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.654008"
                                 y3="-2.462856"
                                 z3="-3.850782"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.539603"
                                 y3="-3.748893"
                                 z3="-2.149639"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.269478"
                                 y3="-5.83066"
                                 z3="-1.715663"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.101432"
                                 y3="-7.385389"
                                 z3="-1.239305"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.474392"
                                 y3="-4.176693"
                                 z3="-0.787961"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.101929"
                                 y3="-5.537624"
                                 z3="-5.003635"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.987447"
                                 y3="-7.933271"
                                 z3="0.659726"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.059956"
                                 y3="-6.846199"
                                 z3="0.704184"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7233,-5.4369,-3.953;4.1318,-9.8481,-1.7362;6.4589,-6.0146,-3.4814;2.2379,-7.4201,-3.7794;2.0594,-5.3826,-3.9612;3.5612,-7.4679,-4.977;.8708,-6.7231,-1.9681;.7819,-7.817,-4.702;2.5012,-8.8903,-2.7711;3.8159,-6.5927,-2.1623;4.5098,-4.7278,-4.6047;1.9104,-4.2615,-1.5809;3.7606,-10.5513,-1.1396;.6959,-10.8725,-1.856;1.7771,-11.2474,.6714;5.8241,-8.6737,-2.1351;3.8568,-7.7276,1.0717;3.1492,-4.0201,-3.2137;6.1646,-6.3619,-.4837;1.899,-10.2029,-.749;1.3865,-8.5878,-.1049;5.5732,-6.9259,-2.0478;2.654,-2.4629,-3.8508;4.5396,-3.7489,-2.1496;1.2695,-5.8307,-1.7157;1.1014,-7.3854,-1.2393;2.4744,-4.1767,-.788;4.1019,-5.5376,-5.0036;2.9874,-7.9333,.6597;4.06,-6.8462,.7042;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06487670</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02644246</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">0.00630887</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">0.02644246</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00630887</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18978088</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">0.06954780</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="H"
                                 id="a1"
                                 x3="5.741902"
                                 y3="-5.445265"
                                 z3="-3.89778"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.030951"
                                 y3="-10.014683"
                                 z3="-1.925987"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.475648"
                                 y3="-6.001497"
                                 z3="-3.409437"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.182981"
                                 y3="-7.442512"
                                 z3="-3.815427"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.029203"
                                 y3="-5.427185"
                                 z3="-3.949123"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.520945"
                                 y3="-7.470174"
                                 z3="-4.999426"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.840339"
                                 y3="-6.753853"
                                 z3="-1.970049"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.744033"
                                 y3="-7.84891"
                                 z3="-4.753385"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.426081"
                                 y3="-8.930066"
                                 z3="-2.816328"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.852024"
                                 y3="-6.583244"
                                 z3="-2.17846"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.521082"
                                 y3="-4.76705"
                                 z3="-4.566192"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.889083"
                                 y3="-4.294206"
                                 z3="-1.573904"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.679344"
                                 y3="-10.657518"
                                 z3="-1.260829"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.554755"
                                 y3="-10.775929"
                                 z3="-1.791366"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.767186"
                                 y3="-11.14916"
                                 z3="0.673151"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="6.01386"
                                 y3="-8.598722"
                                 z3="-1.989578"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.976073"
                                 y3="-7.723294"
                                 z3="0.956189"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.15606"
                                 y3="-4.073477"
                                 z3="-3.190194"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.176651"
                                 y3="-6.186661"
                                 z3="-0.417761"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.862898"
                                 y3="-10.150005"
                                 z3="-0.781348"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.479285"
                                 y3="-8.495855"
                                 z3="-0.138575"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.609448"
                                 y3="-6.876967"
                                 z3="-1.943594"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.618924"
                                 y3="-2.550801"
                                 z3="-3.872909"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.493486"
                                 y3="-3.714094"
                                 z3="-2.08931"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.236385"
                                 y3="-5.852573"
                                 z3="-1.737596"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.115543"
                                 y3="-7.396417"
                                 z3="-1.234525"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.440585"
                                 y3="-4.216683"
                                 z3="-0.771213"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.121004"
                                 y3="-5.593621"
                                 z3="-4.944736"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.085773"
                                 y3="-7.896723"
                                 z3="0.562635"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.196269"
                                 y3="-6.788055"
                                 z3="0.780058"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7419,-5.4453,-3.8978;4.031,-10.0147,-1.926;6.4756,-6.0015,-3.4094;2.183,-7.4425,-3.8154;2.0292,-5.4272,-3.9491;3.5209,-7.4702,-4.9994;.8403,-6.7539,-1.97;.744,-7.8489,-4.7534;2.4261,-8.9301,-2.8163;3.852,-6.5832,-2.1785;4.5211,-4.7671,-4.5662;1.8891,-4.2942,-1.5739;3.6793,-10.6575,-1.2608;.5548,-10.7759,-1.7914;1.7672,-11.1492,.6732;6.0139,-8.5987,-1.9896;3.9761,-7.7233,.9562;3.1561,-4.0735,-3.1902;6.1767,-6.1867,-.4178;1.8629,-10.15,-.7813;1.4793,-8.4959,-.1386;5.6094,-6.877,-1.9436;2.6189,-2.5508,-3.8729;4.4935,-3.7141,-2.0893;1.2364,-5.8526,-1.7376;1.1155,-7.3964,-1.2345;2.4406,-4.2167,-.7712;4.121,-5.5936,-4.9447;3.0858,-7.8967,.5626;4.1963,-6.7881,.7801;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06483761</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02656766</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">0.00557545</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">0.02656766</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00557545</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15458707</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">0.03985669</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="H"
                                 id="a1"
                                 x3="5.729082"
                                 y3="-5.452418"
                                 z3="-3.908773"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.104779"
                                 y3="-9.959099"
                                 z3="-1.7714"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.457573"
                                 y3="-6.015884"
                                 z3="-3.410231"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.205323"
                                 y3="-7.437429"
                                 z3="-3.783749"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.030598"
                                 y3="-5.409733"
                                 z3="-3.943774"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.520991"
                                 y3="-7.474189"
                                 z3="-4.989951"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.88393"
                                 y3="-6.748073"
                                 z3="-1.944674"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.750391"
                                 y3="-7.853042"
                                 z3="-4.693767"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.491105"
                                 y3="-8.893839"
                                 z3="-2.760905"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.816889"
                                 y3="-6.548757"
                                 z3="-2.176499"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.511672"
                                 y3="-4.758659"
                                 z3="-4.589243"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.895349"
                                 y3="-4.251478"
                                 z3="-1.582977"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.721156"
                                 y3="-10.649788"
                                 z3="-1.17665"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.613362"
                                 y3="-10.803621"
                                 z3="-1.872427"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.723788"
                                 y3="-11.22595"
                                 z3="0.630164"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.883124"
                                 y3="-8.624694"
                                 z3="-2.045577"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.953232"
                                 y3="-7.746391"
                                 z3="0.956063"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.149209"
                                 y3="-4.045478"
                                 z3="-3.202505"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.177665"
                                 y3="-6.252327"
                                 z3="-0.430684"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.862628"
                                 y3="-10.183144"
                                 z3="-0.789383"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.450065"
                                 y3="-8.532477"
                                 z3="-0.162296"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.564402"
                                 y3="-6.889017"
                                 z3="-1.961701"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.633763"
                                 y3="-2.520006"
                                 z3="-3.89554"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.511523"
                                 y3="-3.700758"
                                 z3="-2.124212"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.281564"
                                 y3="-5.853008"
                                 z3="-1.702147"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.137133"
                                 y3="-7.402292"
                                 z3="-1.215721"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.442453"
                                 y3="-4.127116"
                                 z3="-0.78326"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.102599"
                                 y3="-5.578174"
                                 z3="-4.969054"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.067599"
                                 y3="-7.913545"
                                 z3="0.539422"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.164852"
                                 y3="-6.824814"
                                 z3="0.71445"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7291,-5.4524,-3.9088;4.1048,-9.9591,-1.7714;6.4576,-6.0159,-3.4102;2.2053,-7.4374,-3.7837;2.0306,-5.4097,-3.9438;3.521,-7.4742,-4.99;.8839,-6.7481,-1.9447;.7504,-7.853,-4.6938;2.4911,-8.8938,-2.7609;3.8169,-6.5488,-2.1765;4.5117,-4.7587,-4.5892;1.8953,-4.2515,-1.583;3.7212,-10.6498,-1.1766;.6134,-10.8036,-1.8724;1.7238,-11.2259,.6302;5.8831,-8.6247,-2.0456;3.9532,-7.7464,.9561;3.1492,-4.0455,-3.2025;6.1777,-6.2523,-.4307;1.8626,-10.1831,-.7894;1.4501,-8.5325,-.1623;5.5644,-6.889,-1.9617;2.6338,-2.52,-3.8955;4.5115,-3.7008,-2.1242;1.2816,-5.853,-1.7021;1.1371,-7.4023,-1.2157;2.4425,-4.1271,-.7833;4.1026,-5.5782,-4.9691;3.0676,-7.9135,.5394;4.1649,-6.8248,.7145;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06616465</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01226209</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">0.00374558</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">0.01226209</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00374558</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13727848</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">0.04464784</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="H"
                                 id="a1"
                                 x3="5.721207"
                                 y3="-5.47479"
                                 z3="-3.934019"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.17747"
                                 y3="-9.87111"
                                 z3="-1.745237"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.443428"
                                 y3="-6.062348"
                                 z3="-3.445601"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.205885"
                                 y3="-7.420814"
                                 z3="-3.786366"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.04939"
                                 y3="-5.380215"
                                 z3="-3.951799"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.519011"
                                 y3="-7.464546"
                                 z3="-4.994407"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.871147"
                                 y3="-6.716807"
                                 z3="-1.954838"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.745134"
                                 y3="-7.811671"
                                 z3="-4.699433"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.469174"
                                 y3="-8.888412"
                                 z3="-2.775845"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.79507"
                                 y3="-6.586932"
                                 z3="-2.168423"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.529214"
                                 y3="-4.738852"
                                 z3="-4.596601"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.897872"
                                 y3="-4.230166"
                                 z3="-1.592643"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.786022"
                                 y3="-10.589488"
                                 z3="-1.188499"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.69098"
                                 y3="-10.884378"
                                 z3="-1.85525"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.847024"
                                 y3="-11.255094"
                                 z3="0.641251"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.798927"
                                 y3="-8.689792"
                                 z3="-2.104336"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.838148"
                                 y3="-7.680048"
                                 z3="1.093342"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.162177"
                                 y3="-4.027986"
                                 z3="-3.203189"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.164474"
                                 y3="-6.357931"
                                 z3="-0.459564"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.915866"
                                 y3="-10.206318"
                                 z3="-0.77852"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.426513"
                                 y3="-8.587121"
                                 z3="-0.134874"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.545783"
                                 y3="-6.943342"
                                 z3="-2.005892"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.683295"
                                 y3="-2.482337"
                                 z3="-3.878004"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.532164"
                                 y3="-3.743639"
                                 z3="-2.115694"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.277032"
                                 y3="-5.826724"
                                 z3="-1.710014"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.125723"
                                 y3="-7.375995"
                                 z3="-1.231905"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.43745"
                                 y3="-4.100481"
                                 z3="-0.788832"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.107232"
                                 y3="-5.540663"
                                 z3="-4.996183"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.98184"
                                 y3="-7.899091"
                                 z3="0.647789"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.093149"
                                 y3="-6.83811"
                                 z3="0.666586"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7212,-5.4748,-3.934;4.1775,-9.8711,-1.7452;6.4434,-6.0623,-3.4456;2.2059,-7.4208,-3.7864;2.0494,-5.3802,-3.9518;3.519,-7.4645,-4.9944;.8711,-6.7168,-1.9548;.7451,-7.8117,-4.6994;2.4692,-8.8884,-2.7758;3.7951,-6.5869,-2.1684;4.5292,-4.7389,-4.5966;1.8979,-4.2302,-1.5926;3.786,-10.5895,-1.1885;.691,-10.8844,-1.8553;1.847,-11.2551,.6413;5.7989,-8.6898,-2.1043;3.8381,-7.68,1.0933;3.1622,-4.028,-3.2032;6.1645,-6.3579,-.4596;1.9159,-10.2063,-.7785;1.4265,-8.5871,-.1349;5.5458,-6.9433,-2.0059;2.6833,-2.4823,-3.878;4.5322,-3.7436,-2.1157;1.277,-5.8267,-1.71;1.1257,-7.376,-1.2319;2.4375,-4.1005,-.7888;4.1072,-5.5407,-4.9962;2.9818,-7.8991,.6478;4.0931,-6.8381,.6666;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06769968</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01256264</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">0.00385581</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">0.01256264</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00385581</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.17308333</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">0.04571676</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="H"
                                 id="a1"
                                 x3="5.719037"
                                 y3="-5.445189"
                                 z3="-3.956765"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.235299"
                                 y3="-9.827033"
                                 z3="-1.739494"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.442048"
                                 y3="-6.065618"
                                 z3="-3.499475"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.191445"
                                 y3="-7.421173"
                                 z3="-3.819006"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.07533"
                                 y3="-5.371649"
                                 z3="-3.955907"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.518424"
                                 y3="-7.453935"
                                 z3="-5.012331"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.839949"
                                 y3="-6.7014"
                                 z3="-1.993229"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.743077"
                                 y3="-7.782052"
                                 z3="-4.762287"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.404332"
                                 y3="-8.909839"
                                 z3="-2.831003"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.817566"
                                 y3="-6.662766"
                                 z3="-2.155486"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.555532"
                                 y3="-4.712809"
                                 z3="-4.582375"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.877227"
                                 y3="-4.22548"
                                 z3="-1.60599"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.810089"
                                 y3="-10.542113"
                                 z3="-1.20381"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.72034"
                                 y3="-10.931853"
                                 z3="-1.788344"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.933567"
                                 y3="-11.18757"
                                 z3="0.699848"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.8404"
                                 y3="-8.732659"
                                 z3="-2.201954"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.740512"
                                 y3="-7.648433"
                                 z3="1.266425"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.168286"
                                 y3="-4.021745"
                                 z3="-3.190921"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.146722"
                                 y3="-6.44905"
                                 z3="-0.491658"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.943872"
                                 y3="-10.186686"
                                 z3="-0.754321"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.412756"
                                 y3="-8.576424"
                                 z3="-0.127328"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.575533"
                                 y3="-6.985665"
                                 z3="-2.0729"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.704685"
                                 y3="-2.471552"
                                 z3="-3.863208"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.513824"
                                 y3="-3.767252"
                                 z3="-2.068123"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.24767"
                                 y3="-5.8109"
                                 z3="-1.750589"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.112964"
                                 y3="-7.35307"
                                 z3="-1.26771"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.401035"
                                 y3="-4.109078"
                                 z3="-0.789841"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.120117"
                                 y3="-5.495692"
                                 z3="-5.00254"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.90884"
                                 y3="-7.870787"
                                 z3="0.78969"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.117322"
                                 y3="-6.955729"
                                 z3="0.683631"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.719,-5.4452,-3.9568;4.2353,-9.827,-1.7395;6.442,-6.0656,-3.4995;2.1914,-7.4212,-3.819;2.0753,-5.3716,-3.9559;3.5184,-7.4539,-5.0123;.8399,-6.7014,-1.9932;.7431,-7.7821,-4.7623;2.4043,-8.9098,-2.831;3.8176,-6.6628,-2.1555;4.5555,-4.7128,-4.5824;1.8772,-4.2255,-1.606;3.8101,-10.5421,-1.2038;.7203,-10.9319,-1.7883;1.9336,-11.1876,.6998;5.8404,-8.7327,-2.202;3.7405,-7.6484,1.2664;3.1683,-4.0217,-3.1909;6.1467,-6.449,-.4917;1.9439,-10.1867,-.7543;1.4128,-8.5764,-.1273;5.5755,-6.9857,-2.0729;2.7047,-2.4716,-3.8632;4.5138,-3.7673,-2.0681;1.2477,-5.8109,-1.7506;1.113,-7.3531,-1.2677;2.401,-4.1091,-.7898;4.1201,-5.4957,-5.0025;2.9088,-7.8708,.7897;4.1173,-6.9557,.6836;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06892152</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01789315</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">0.00471851</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">0.01789315</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471851</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06722174</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">0.02380549</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="H"
                                 id="a1"
                                 x3="5.721146"
                                 y3="-5.460595"
                                 z3="-3.931333"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.231142"
                                 y3="-9.861757"
                                 z3="-1.783705"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.438859"
                                 y3="-6.073369"
                                 z3="-3.456621"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.160635"
                                 y3="-7.428713"
                                 z3="-3.828853"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.061785"
                                 y3="-5.382351"
                                 z3="-3.943784"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.499069"
                                 y3="-7.471944"
                                 z3="-5.007405"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.849074"
                                 y3="-6.713242"
                                 z3="-1.981828"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.719743"
                                 y3="-7.786833"
                                 z3="-4.783093"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.364378"
                                 y3="-8.905962"
                                 z3="-2.825939"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.810964"
                                 y3="-6.645844"
                                 z3="-2.16021"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.560789"
                                 y3="-4.737693"
                                 z3="-4.564634"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.867357"
                                 y3="-4.216201"
                                 z3="-1.608795"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.808232"
                                 y3="-10.57637"
                                 z3="-1.247022"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.688294"
                                 y3="-10.912208"
                                 z3="-1.780171"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.937744"
                                 y3="-11.175271"
                                 z3="0.682444"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.850195"
                                 y3="-8.714897"
                                 z3="-2.156043"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.773045"
                                 y3="-7.638325"
                                 z3="1.230175"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.171046"
                                 y3="-4.032412"
                                 z3="-3.18298"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.139052"
                                 y3="-6.416348"
                                 z3="-0.448469"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.94334"
                                 y3="-10.18044"
                                 z3="-0.775416"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.457538"
                                 y3="-8.54883"
                                 z3="-0.164852"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.561934"
                                 y3="-6.9724"
                                 z3="-2.025648"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.705049"
                                 y3="-2.499817"
                                 z3="-3.890721"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.501034"
                                 y3="-3.739062"
                                 z3="-2.051373"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.254253"
                                 y3="-5.821726"
                                 z3="-1.740828"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.127824"
                                 y3="-7.363934"
                                 z3="-1.259942"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.377685"
                                 y3="-4.063344"
                                 z3="-0.790133"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.127351"
                                 y3="-5.529985"
                                 z3="-4.970568"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.944699"
                                 y3="-7.855802"
                                 z3="0.73335"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.184544"
                                 y3="-6.949523"
                                 z3="0.667399"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7211,-5.4606,-3.9313;4.2311,-9.8618,-1.7837;6.4389,-6.0734,-3.4566;2.1606,-7.4287,-3.8289;2.0618,-5.3824,-3.9438;3.4991,-7.4719,-5.0074;.8491,-6.7132,-1.9818;.7197,-7.7868,-4.7831;2.3644,-8.906,-2.8259;3.811,-6.6458,-2.1602;4.5608,-4.7377,-4.5646;1.8674,-4.2162,-1.6088;3.8082,-10.5764,-1.247;.6883,-10.9122,-1.7802;1.9377,-11.1753,.6824;5.8502,-8.7149,-2.156;3.773,-7.6383,1.2302;3.171,-4.0324,-3.183;6.1391,-6.4163,-.4485;1.9433,-10.1804,-.7754;1.4575,-8.5488,-.1649;5.5619,-6.9724,-2.0256;2.705,-2.4998,-3.8907;4.501,-3.7391,-2.0514;1.2543,-5.8217,-1.7408;1.1278,-7.3639,-1.2599;2.3777,-4.0633,-.7901;4.1274,-5.53,-4.9706;2.9447,-7.8558,.7333;4.1845,-6.9495,.6674;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07071930</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00924132</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">0.00267970</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">0.00924132</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00267970</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08928021</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">0.03562418</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="H"
                                 id="a1"
                                 x3="5.744827"
                                 y3="-5.43369"
                                 z3="-3.911936"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.275174"
                                 y3="-9.839084"
                                 z3="-1.79785"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.468011"
                                 y3="-6.044968"
                                 z3="-3.430704"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.111221"
                                 y3="-7.438489"
                                 z3="-3.855313"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.070449"
                                 y3="-5.386537"
                                 z3="-3.924534"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.457938"
                                 y3="-7.501642"
                                 z3="-5.01965"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.87844"
                                 y3="-6.733565"
                                 z3="-1.97197"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.669131"
                                 y3="-7.771286"
                                 z3="-4.817001"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.280622"
                                 y3="-8.925432"
                                 z3="-2.853191"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.83433"
                                 y3="-6.66837"
                                 z3="-2.186191"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.576756"
                                 y3="-4.742989"
                                 z3="-4.557361"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.857824"
                                 y3="-4.195326"
                                 z3="-1.621728"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.824437"
                                 y3="-10.574619"
                                 z3="-1.314487"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.689562"
                                 y3="-10.947229"
                                 z3="-1.714126"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.026003"
                                 y3="-11.112727"
                                 z3="0.707999"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.876967"
                                 y3="-8.719426"
                                 z3="-2.233298"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.683765"
                                 y3="-7.602638"
                                 z3="1.287071"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.182077"
                                 y3="-4.027813"
                                 z3="-3.168845"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.106289"
                                 y3="-6.49651"
                                 z3="-0.414314"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="1.964533"
                                 y3="-10.164538"
                                 z3="-0.777495"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.457464"
                                 y3="-8.532841"
                                 z3="-0.184857"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.582432"
                                 y3="-6.983141"
                                 z3="-2.037789"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.73616"
                                 y3="-2.512527"
                                 z3="-3.921832"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.502681"
                                 y3="-3.711344"
                                 z3="-2.03169"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.273574"
                                 y3="-5.841084"
                                 z3="-1.72864"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.167182"
                                 y3="-7.390916"
                                 z3="-1.257306"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.334496"
                                 y3="-3.975317"
                                 z3="-0.797853"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.135406"
                                 y3="-5.531852"
                                 z3="-4.959389"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.870551"
                                 y3="-7.832989"
                                 z3="0.776211"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.199497"
                                 y3="-7.03631"
                                 z3="0.67107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7448,-5.4337,-3.9119;4.2752,-9.8391,-1.7978;6.468,-6.045,-3.4307;2.1112,-7.4385,-3.8553;2.0704,-5.3865,-3.9245;3.4579,-7.5016,-5.0197;.8784,-6.7336,-1.972;.6691,-7.7713,-4.817;2.2806,-8.9254,-2.8532;3.8343,-6.6684,-2.1862;4.5768,-4.743,-4.5574;1.8578,-4.1953,-1.6217;3.8244,-10.5746,-1.3145;.6896,-10.9472,-1.7141;2.026,-11.1127,.708;5.877,-8.7194,-2.2333;3.6838,-7.6026,1.2871;3.1821,-4.0278,-3.1688;6.1063,-6.4965,-.4143;1.9645,-10.1645,-.7775;1.4575,-8.5328,-.1849;5.5824,-6.9831,-2.0378;2.7362,-2.5125,-3.9218;4.5027,-3.7113,-2.0317;1.2736,-5.8411,-1.7286;1.1672,-7.3909,-1.2573;2.3345,-3.9753,-.7979;4.1354,-5.5319,-4.9594;2.8706,-7.833,.7762;4.1995,-7.0363,.6711;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07169998</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01430724</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">0.00348767</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">0.01430724</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00348767</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23486126</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">0.07052312</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="H"
                                 id="a1"
                                 x3="5.720905"
                                 y3="-5.536266"
                                 z3="-3.899362"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.37043"
                                 y3="-9.811313"
                                 z3="-1.914055"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.430517"
                                 y3="-6.163378"
                                 z3="-3.40949"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.069501"
                                 y3="-7.42176"
                                 z3="-3.87715"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.073806"
                                 y3="-5.367272"
                                 z3="-3.9277"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.439621"
                                 y3="-7.529534"
                                 z3="-5.007574"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.853327"
                                 y3="-6.693081"
                                 z3="-2.00256"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.643106"
                                 y3="-7.705637"
                                 z3="-4.879291"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.214685"
                                 y3="-8.881169"
                                 z3="-2.844084"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.784531"
                                 y3="-6.705419"
                                 z3="-2.173853"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.598678"
                                 y3="-4.7566"
                                 z3="-4.519081"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.826248"
                                 y3="-4.165657"
                                 z3="-1.63183"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.930695"
                                 y3="-10.552275"
                                 z3="-1.431052"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.806993"
                                 y3="-11.002011"
                                 z3="-1.648836"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.260864"
                                 y3="-11.084932"
                                 z3="0.69353"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.709351"
                                 y3="-8.826099"
                                 z3="-2.246373"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.552705"
                                 y3="-7.395884"
                                 z3="1.431399"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.188446"
                                 y3="-4.021985"
                                 z3="-3.146038"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.070403"
                                 y3="-6.648929"
                                 z3="-0.391399"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.100906"
                                 y3="-10.156805"
                                 z3="-0.797078"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.580254"
                                 y3="-8.505847"
                                 z3="-0.260892"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.510803"
                                 y3="-7.078591"
                                 z3="-2.024206"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.785958"
                                 y3="-2.50409"
                                 z3="-3.918046"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.492776"
                                 y3="-3.72393"
                                 z3="-1.986052"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.244696"
                                 y3="-5.800052"
                                 z3="-1.760284"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.128161"
                                 y3="-7.347808"
                                 z3="-1.279459"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.266358"
                                 y3="-3.898096"
                                 z3="-0.801482"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.151948"
                                 y3="-5.537921"
                                 z3="-4.926988"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.822255"
                                 y3="-7.698991"
                                 z3="0.800515"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.208872"
                                 y3="-7.153869"
                                 z3="0.73177"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7209,-5.5363,-3.8994;4.3704,-9.8113,-1.9141;6.4305,-6.1634,-3.4095;2.0695,-7.4218,-3.8771;2.0738,-5.3673,-3.9277;3.4396,-7.5295,-5.0076;.8533,-6.6931,-2.0026;.6431,-7.7056,-4.8793;2.2147,-8.8812,-2.8441;3.7845,-6.7054,-2.1739;4.5987,-4.7566,-4.5191;1.8262,-4.1657,-1.6318;3.9307,-10.5523,-1.4311;.807,-11.002,-1.6488;2.2609,-11.0849,.6935;5.7094,-8.8261,-2.2464;3.5527,-7.3959,1.4314;3.1884,-4.022,-3.146;6.0704,-6.6489,-.3914;2.1009,-10.1568,-.7971;1.5803,-8.5058,-.2609;5.5108,-7.0786,-2.0242;2.786,-2.5041,-3.918;4.4928,-3.7239,-1.9861;1.2447,-5.8001,-1.7603;1.1282,-7.3478,-1.2795;2.2664,-3.8981,-.8015;4.1519,-5.5379,-4.927;2.8223,-7.699,.8005;4.2089,-7.1539,.7318;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.06852888</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04314260</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">0.00815727</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">0.04314260</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00815727</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09308236</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">0.03182320</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="H"
                                 id="a1"
                                 x3="5.701071"
                                 y3="-5.448089"
                                 z3="-3.881244"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.356269"
                                 y3="-9.845748"
                                 z3="-1.880022"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.424018"
                                 y3="-6.070295"
                                 z3="-3.405577"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.084318"
                                 y3="-7.431022"
                                 z3="-3.876289"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.084514"
                                 y3="-5.377757"
                                 z3="-3.925734"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.44917"
                                 y3="-7.513493"
                                 z3="-5.015883"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.88363"
                                 y3="-6.72594"
                                 z3="-1.987018"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.650118"
                                 y3="-7.720456"
                                 z3="-4.864376"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.219748"
                                 y3="-8.934691"
                                 z3="-2.887975"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.798368"
                                 y3="-6.68957"
                                 z3="-2.175779"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.592833"
                                 y3="-4.775028"
                                 z3="-4.531072"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.841687"
                                 y3="-4.168632"
                                 z3="-1.637407"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.870759"
                                 y3="-10.587535"
                                 z3="-1.41044"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.734824"
                                 y3="-10.964263"
                                 z3="-1.673184"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.172661"
                                 y3="-11.075576"
                                 z3="0.698877"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.769071"
                                 y3="-8.776469"
                                 z3="-2.269578"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.582972"
                                 y3="-7.418554"
                                 z3="1.409621"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.19531"
                                 y3="-4.02201"
                                 z3="-3.159692"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.080219"
                                 y3="-6.596466"
                                 z3="-0.4008"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.04232"
                                 y3="-10.157839"
                                 z3="-0.803904"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.553947"
                                 y3="-8.525961"
                                 z3="-0.189606"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.530758"
                                 y3="-7.033686"
                                 z3="-2.031818"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.782473"
                                 y3="-2.510664"
                                 z3="-3.938813"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.509221"
                                 y3="-3.707999"
                                 z3="-2.016157"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.27091"
                                 y3="-5.833672"
                                 z3="-1.742382"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.178852"
                                 y3="-7.389085"
                                 z3="-1.276399"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.288011"
                                 y3="-3.902105"
                                 z3="-0.810056"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.142959"
                                 y3="-5.559193"
                                 z3="-4.932588"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.825489"
                                 y3="-7.763878"
                                 z3="0.857117"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.221301"
                                 y3="-7.149522"
                                 z3="0.711178"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7011,-5.4481,-3.8812;4.3563,-9.8457,-1.88;6.424,-6.0703,-3.4056;2.0843,-7.431,-3.8763;2.0845,-5.3778,-3.9257;3.4492,-7.5135,-5.0159;.8836,-6.7259,-1.987;.6501,-7.7205,-4.8644;2.2197,-8.9347,-2.888;3.7984,-6.6896,-2.1758;4.5928,-4.775,-4.5311;1.8417,-4.1686,-1.6374;3.8708,-10.5875,-1.4104;.7348,-10.9643,-1.6732;2.1727,-11.0756,.6989;5.7691,-8.7765,-2.2696;3.583,-7.4186,1.4096;3.1953,-4.022,-3.1597;6.0802,-6.5965,-.4008;2.0423,-10.1578,-.8039;1.5539,-8.526,-.1896;5.5308,-7.0337,-2.0318;2.7825,-2.5107,-3.9388;4.5092,-3.708,-2.0162;1.2709,-5.8337,-1.7424;1.1789,-7.3891,-1.2764;2.288,-3.9021,-.8101;4.143,-5.5592,-4.9326;2.8255,-7.7639,.8571;4.2213,-7.1495,.7112;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07249461</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01250923</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">0.00356146</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">0.01250923</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00356146</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06834798</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">0.02475145</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="H"
                                 id="a1"
                                 x3="5.752595"
                                 y3="-5.447427"
                                 z3="-3.886233"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.314859"
                                 y3="-9.881524"
                                 z3="-1.846315"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.476355"
                                 y3="-6.03953"
                                 z3="-3.380111"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.091572"
                                 y3="-7.434023"
                                 z3="-3.864728"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.06975"
                                 y3="-5.386704"
                                 z3="-3.928808"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.455118"
                                 y3="-7.513475"
                                 z3="-5.008583"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.877214"
                                 y3="-6.725523"
                                 z3="-1.990006"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.656539"
                                 y3="-7.736525"
                                 z3="-4.847876"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.231869"
                                 y3="-8.928756"
                                 z3="-2.868563"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.824307"
                                 y3="-6.662685"
                                 z3="-2.191948"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.571502"
                                 y3="-4.748343"
                                 z3="-4.545534"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.846915"
                                 y3="-4.19055"
                                 z3="-1.629104"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.833339"
                                 y3="-10.616579"
                                 z3="-1.376711"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.698324"
                                 y3="-10.9561"
                                 z3="-1.676076"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.104313"
                                 y3="-11.097648"
                                 z3="0.706169"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.817052"
                                 y3="-8.750491"
                                 z3="-2.255566"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.618255"
                                 y3="-7.454814"
                                 z3="1.374085"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.174318"
                                 y3="-4.015695"
                                 z3="-3.173241"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.067003"
                                 y3="-6.569297"
                                 z3="-0.386241"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.009951"
                                 y3="-10.168909"
                                 z3="-0.792643"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.547327"
                                 y3="-8.518952"
                                 z3="-0.211575"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.557193"
                                 y3="-7.010133"
                                 z3="-2.027792"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.725933"
                                 y3="-2.503903"
                                 z3="-3.93248"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.500894"
                                 y3="-3.684343"
                                 z3="-2.049942"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.254235"
                                 y3="-5.825211"
                                 z3="-1.75356"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.165968"
                                 y3="-7.374828"
                                 z3="-1.263829"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.310733"
                                 y3="-3.946531"
                                 z3="-0.804259"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.142689"
                                 y3="-5.548145"
                                 z3="-4.938879"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.874648"
                                 y3="-7.781287"
                                 z3="0.802715"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.267031"
                                 y3="-7.157268"
                                 z3="0.700631"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7526,-5.4474,-3.8862;4.3149,-9.8815,-1.8463;6.4764,-6.0395,-3.3801;2.0916,-7.434,-3.8647;2.0697,-5.3867,-3.9288;3.4551,-7.5135,-5.0086;.8772,-6.7255,-1.99;.6565,-7.7365,-4.8479;2.2319,-8.9288,-2.8686;3.8243,-6.6627,-2.1919;4.5715,-4.7483,-4.5455;1.8469,-4.1905,-1.6291;3.8333,-10.6166,-1.3767;.6983,-10.9561,-1.6761;2.1043,-11.0976,.7062;5.8171,-8.7505,-2.2556;3.6183,-7.4548,1.3741;3.1743,-4.0157,-3.1732;6.067,-6.5693,-.3862;2.01,-10.1689,-.7926;1.5473,-8.519,-.2116;5.5572,-7.0101,-2.0278;2.7259,-2.5039,-3.9325;4.5009,-3.6843,-2.0499;1.2542,-5.8252,-1.7536;1.166,-7.3748,-1.2638;2.3107,-3.9465,-.8043;4.1427,-5.5481,-4.9389;2.8746,-7.7813,.8027;4.267,-7.1573,.7006;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07331116</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00900947</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">0.00284029</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">0.00900947</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00284029</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04793619</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">0.01456186</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="H"
                                 id="a1"
                                 x3="5.747616"
                                 y3="-5.450804"
                                 z3="-3.876642"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.322403"
                                 y3="-9.86987"
                                 z3="-1.833321"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.465403"
                                 y3="-6.040272"
                                 z3="-3.360348"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.097647"
                                 y3="-7.430634"
                                 z3="-3.85389"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.060118"
                                 y3="-5.385537"
                                 z3="-3.928508"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.458141"
                                 y3="-7.498604"
                                 z3="-5.004569"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.891322"
                                 y3="-6.734707"
                                 z3="-1.975751"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.659262"
                                 y3="-7.726751"
                                 z3="-4.833779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.255407"
                                 y3="-8.928065"
                                 z3="-2.863838"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.803256"
                                 y3="-6.638463"
                                 z3="-2.192078"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.567496"
                                 y3="-4.767266"
                                 z3="-4.545072"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.865217"
                                 y3="-4.192871"
                                 z3="-1.62068"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.84257"
                                 y3="-10.60865"
                                 z3="-1.37475"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.703506"
                                 y3="-10.957064"
                                 z3="-1.699768"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.102587"
                                 y3="-11.120453"
                                 z3="0.683896"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.769116"
                                 y3="-8.756307"
                                 z3="-2.249172"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.607586"
                                 y3="-7.409735"
                                 z3="1.341357"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.177301"
                                 y3="-4.01818"
                                 z3="-3.18148"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.036163"
                                 y3="-6.58404"
                                 z3="-0.376114"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.013713"
                                 y3="-10.17638"
                                 z3="-0.806944"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.549784"
                                 y3="-8.531792"
                                 z3="-0.20517"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.531146"
                                 y3="-7.012664"
                                 z3="-2.022591"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.717032"
                                 y3="-2.506764"
                                 z3="-3.936066"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.514158"
                                 y3="-3.676411"
                                 z3="-2.07388"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.265802"
                                 y3="-5.832714"
                                 z3="-1.741649"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.186605"
                                 y3="-7.383365"
                                 z3="-1.250579"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.339997"
                                 y3="-3.952981"
                                 z3="-0.800884"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.13973"
                                 y3="-5.570415"
                                 z3="-4.935695"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.867937"
                                 y3="-7.774394"
                                 z3="0.791012"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.279779"
                                 y3="-7.139048"
                                 z3="0.679955"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7476,-5.4508,-3.8766;4.3224,-9.8699,-1.8333;6.4654,-6.0403,-3.3603;2.0976,-7.4306,-3.8539;2.0601,-5.3855,-3.9285;3.4581,-7.4986,-5.0046;.8913,-6.7347,-1.9758;.6593,-7.7268,-4.8338;2.2554,-8.9281,-2.8638;3.8033,-6.6385,-2.1921;4.5675,-4.7673,-4.5451;1.8652,-4.1929,-1.6207;3.8426,-10.6087,-1.3747;.7035,-10.9571,-1.6998;2.1026,-11.1205,.6839;5.7691,-8.7563,-2.2492;3.6076,-7.4097,1.3414;3.1773,-4.0182,-3.1815;6.0362,-6.584,-.3761;2.0137,-10.1764,-.8069;1.5498,-8.5318,-.2052;5.5311,-7.0127,-2.0226;2.717,-2.5068,-3.9361;4.5142,-3.6764,-2.0739;1.2658,-5.8327,-1.7416;1.1866,-7.3834,-1.2506;2.34,-3.953,-.8009;4.1397,-5.5704,-4.9357;2.8679,-7.7744,.791;4.2798,-7.139,.68;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07406078</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00961893</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">0.00215748</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">0.00961893</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215748</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05573058</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">0.01406388</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="H"
                                 id="a1"
                                 x3="5.732157"
                                 y3="-5.45495"
                                 z3="-3.857716"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.325927"
                                 y3="-9.890523"
                                 z3="-1.847537"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.447748"
                                 y3="-6.043913"
                                 z3="-3.338149"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.101941"
                                 y3="-7.427057"
                                 z3="-3.852021"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.055573"
                                 y3="-5.385004"
                                 z3="-3.934868"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.466693"
                                 y3="-7.489261"
                                 z3="-4.99986"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.891754"
                                 y3="-6.734521"
                                 z3="-1.98138"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.666091"
                                 y3="-7.71811"
                                 z3="-4.836952"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.271415"
                                 y3="-8.926979"
                                 z3="-2.86467"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.7808"
                                 y3="-6.622954"
                                 z3="-2.189715"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.570482"
                                 y3="-4.78374"
                                 z3="-4.531839"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.865805"
                                 y3="-4.198354"
                                 z3="-1.619707"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.844143"
                                 y3="-10.623904"
                                 z3="-1.386502"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.702755"
                                 y3="-10.94553"
                                 z3="-1.700864"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.113276"
                                 y3="-11.120088"
                                 z3="0.673181"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.722278"
                                 y3="-8.767324"
                                 z3="-2.24946"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.609657"
                                 y3="-7.354004"
                                 z3="1.330885"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.176905"
                                 y3="-4.022108"
                                 z3="-3.182178"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.0084"
                                 y3="-6.608896"
                                 z3="-0.363505"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.02436"
                                 y3="-10.174032"
                                 z3="-0.816894"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.582465"
                                 y3="-8.525608"
                                 z3="-0.207629"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.502594"
                                 y3="-7.022034"
                                 z3="-2.014659"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.709765"
                                 y3="-2.512439"
                                 z3="-3.936712"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.513372"
                                 y3="-3.668406"
                                 z3="-2.078176"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.266818"
                                 y3="-5.832421"
                                 z3="-1.74716"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.188036"
                                 y3="-7.381807"
                                 z3="-1.25333"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.341948"
                                 y3="-3.967937"
                                 z3="-0.798159"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.142099"
                                 y3="-5.58591"
                                 z3="-4.925775"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.892386"
                                 y3="-7.759979"
                                 z3="0.775999"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.320158"
                                 y3="-7.127407"
                                 z3="0.688353"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7322,-5.455,-3.8577;4.3259,-9.8905,-1.8475;6.4477,-6.0439,-3.3381;2.1019,-7.4271,-3.852;2.0556,-5.385,-3.9349;3.4667,-7.4893,-4.9999;.8918,-6.7345,-1.9814;.6661,-7.7181,-4.837;2.2714,-8.927,-2.8647;3.7808,-6.623,-2.1897;4.5705,-4.7837,-4.5318;1.8658,-4.1984,-1.6197;3.8441,-10.6239,-1.3865;.7028,-10.9455,-1.7009;2.1133,-11.1201,.6732;5.7223,-8.7673,-2.2495;3.6097,-7.354,1.3309;3.1769,-4.0221,-3.1822;6.0084,-6.6089,-.3635;2.0244,-10.174,-.8169;1.5825,-8.5256,-.2076;5.5026,-7.022,-2.0147;2.7098,-2.5124,-3.9367;4.5134,-3.6684,-2.0782;1.2668,-5.8324,-1.7472;1.188,-7.3818,-1.2533;2.3419,-3.9679,-.7982;4.1421,-5.5859,-4.9258;2.8924,-7.76,.776;4.3202,-7.1274,.6884;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07450291</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00814996</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">0.00180374</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">0.00814996</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00180374</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07318576</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">0.02130207</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="H"
                                 id="a1"
                                 x3="5.717996"
                                 y3="-5.44818"
                                 z3="-3.816167"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.316064"
                                 y3="-9.898237"
                                 z3="-1.878915"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.433413"
                                 y3="-6.036118"
                                 z3="-3.29449"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.098029"
                                 y3="-7.42485"
                                 z3="-3.860414"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.049832"
                                 y3="-5.384916"
                                 z3="-3.95077"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.470559"
                                 y3="-7.476914"
                                 z3="-5.002013"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.885922"
                                 y3="-6.735055"
                                 z3="-2.001298"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.667476"
                                 y3="-7.7161"
                                 z3="-4.852129"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.277729"
                                 y3="-8.928765"
                                 z3="-2.878209"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.760287"
                                 y3="-6.613666"
                                 z3="-2.193802"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.573829"
                                 y3="-4.795156"
                                 z3="-4.517749"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.862808"
                                 y3="-4.211657"
                                 z3="-1.626414"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.842722"
                                 y3="-10.628378"
                                 z3="-1.398488"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.699538"
                                 y3="-10.922573"
                                 z3="-1.685291"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.123811"
                                 y3="-11.094151"
                                 z3="0.681535"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.684017"
                                 y3="-8.783398"
                                 z3="-2.270414"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.621198"
                                 y3="-7.307089"
                                 z3="1.338834"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.170249"
                                 y3="-4.024698"
                                 z3="-3.188822"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.961197"
                                 y3="-6.660388"
                                 z3="-0.341369"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.037101"
                                 y3="-10.161185"
                                 z3="-0.816657"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.62906"
                                 y3="-8.50241"
                                 z3="-0.214616"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.469801"
                                 y3="-7.041444"
                                 z3="-2.006211"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.695109"
                                 y3="-2.516295"
                                 z3="-3.939757"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.502754"
                                 y3="-3.661602"
                                 z3="-2.082442"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.260711"
                                 y3="-5.830577"
                                 z3="-1.769046"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.191791"
                                 y3="-7.376656"
                                 z3="-1.269836"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.345766"
                                 y3="-4.016189"
                                 z3="-0.799923"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.148214"
                                 y3="-5.597834"
                                 z3="-4.915781"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.94747"
                                 y3="-7.749784"
                                 z3="0.754227"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.393344"
                                 y3="-7.130936"
                                 z3="0.749428"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.718,-5.4482,-3.8162;4.3161,-9.8982,-1.8789;6.4334,-6.0361,-3.2945;2.098,-7.4249,-3.8604;2.0498,-5.3849,-3.9508;3.4706,-7.4769,-5.002;.8859,-6.7351,-2.0013;.6675,-7.7161,-4.8521;2.2777,-8.9288,-2.8782;3.7603,-6.6137,-2.1938;4.5738,-4.7952,-4.5177;1.8628,-4.2117,-1.6264;3.8427,-10.6284,-1.3985;.6995,-10.9226,-1.6853;2.1238,-11.0942,.6815;5.684,-8.7834,-2.2704;3.6212,-7.3071,1.3388;3.1702,-4.0247,-3.1888;5.9612,-6.6604,-.3414;2.0371,-10.1612,-.8167;1.6291,-8.5024,-.2146;5.4698,-7.0414,-2.0062;2.6951,-2.5163,-3.9398;4.5028,-3.6616,-2.0824;1.2607,-5.8306,-1.769;1.1918,-7.3767,-1.2698;2.3458,-4.0162,-.7999;4.1482,-5.5978,-4.9158;2.9475,-7.7498,.7542;4.3933,-7.1309,.7494;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07476731</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00404047</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">0.00160892</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">0.00404047</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00160892</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03233364</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">0.00875235</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="H"
                                 id="a1"
                                 x3="5.711532"
                                 y3="-5.449162"
                                 z3="-3.83007"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.311618"
                                 y3="-9.918389"
                                 z3="-1.874115"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.431007"
                                 y3="-6.034464"
                                 z3="-3.311334"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.108831"
                                 y3="-7.427116"
                                 z3="-3.857337"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.051943"
                                 y3="-5.386035"
                                 z3="-3.948108"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.478038"
                                 y3="-7.476866"
                                 z3="-5.002331"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.887551"
                                 y3="-6.738031"
                                 z3="-1.996464"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.676889"
                                 y3="-7.727625"
                                 z3="-4.844421"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.297209"
                                 y3="-8.924377"
                                 z3="-2.868052"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.764777"
                                 y3="-6.614702"
                                 z3="-2.19038"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.57492"
                                 y3="-4.788316"
                                 z3="-4.515868"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.861358"
                                 y3="-4.212138"
                                 z3="-1.62204"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.835318"
                                 y3="-10.643821"
                                 z3="-1.391819"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.689763"
                                 y3="-10.910971"
                                 z3="-1.694345"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.104205"
                                 y3="-11.109008"
                                 z3="0.677074"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.696595"
                                 y3="-8.776244"
                                 z3="-2.26748"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.626243"
                                 y3="-7.304845"
                                 z3="1.33145"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.168271"
                                 y3="-4.02466"
                                 z3="-3.183707"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.979948"
                                 y3="-6.646366"
                                 z3="-0.350922"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.027111"
                                 y3="-10.163732"
                                 z3="-0.81366"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.617305"
                                 y3="-8.506588"
                                 z3="-0.204964"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.478927"
                                 y3="-7.034504"
                                 z3="-2.010273"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.693225"
                                 y3="-2.515827"
                                 z3="-3.934025"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.500125"
                                 y3="-3.663819"
                                 z3="-2.075644"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.263897"
                                 y3="-5.834349"
                                 z3="-1.76363"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.192871"
                                 y3="-7.380308"
                                 z3="-1.266655"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.344672"
                                 y3="-4.016372"
                                 z3="-0.795856"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.150377"
                                 y3="-5.590051"
                                 z3="-4.916079"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.938675"
                                 y3="-7.738977"
                                 z3="0.756961"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3746"
                                 y3="-7.117539"
                                 z3="0.717094"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7115,-5.4492,-3.8301;4.3116,-9.9184,-1.8741;6.431,-6.0345,-3.3113;2.1088,-7.4271,-3.8573;2.0519,-5.386,-3.9481;3.478,-7.4769,-5.0023;.8876,-6.738,-1.9965;.6769,-7.7276,-4.8444;2.2972,-8.9244,-2.8681;3.7648,-6.6147,-2.1904;4.5749,-4.7883,-4.5159;1.8614,-4.2121,-1.622;3.8353,-10.6438,-1.3918;.6898,-10.911,-1.6943;2.1042,-11.109,.6771;5.6966,-8.7762,-2.2675;3.6262,-7.3048,1.3315;3.1683,-4.0247,-3.1837;5.9799,-6.6464,-.3509;2.0271,-10.1637,-.8137;1.6173,-8.5066,-.205;5.4789,-7.0345,-2.0103;2.6932,-2.5158,-3.934;4.5001,-3.6638,-2.0756;1.2639,-5.8343,-1.7636;1.1929,-7.3803,-1.2667;2.3447,-4.0164,-.7959;4.1504,-5.5901,-4.9161;2.9387,-7.739,.757;4.3746,-7.1175,.7171;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07492037</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00395897</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">0.00134482</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">0.00395897</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00134482</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02036951</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">0.00579297</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="H"
                                 id="a1"
                                 x3="5.718994"
                                 y3="-5.439885"
                                 z3="-3.826152"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.305882"
                                 y3="-9.90979"
                                 z3="-1.8771"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.437715"
                                 y3="-6.027851"
                                 z3="-3.308377"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.107908"
                                 y3="-7.429277"
                                 z3="-3.860838"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.051638"
                                 y3="-5.385482"
                                 z3="-3.950624"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.477466"
                                 y3="-7.476335"
                                 z3="-5.005466"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.88484"
                                 y3="-6.735493"
                                 z3="-2.00066"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.676709"
                                 y3="-7.738428"
                                 z3="-4.846392"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.298917"
                                 y3="-8.922153"
                                 z3="-2.866786"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768968"
                                 y3="-6.621746"
                                 z3="-2.193015"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.573637"
                                 y3="-4.782163"
                                 z3="-4.518053"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.860815"
                                 y3="-4.216929"
                                 z3="-1.622587"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.836141"
                                 y3="-10.635918"
                                 z3="-1.388248"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.687492"
                                 y3="-10.904504"
                                 z3="-1.688386"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.105171"
                                 y3="-11.110784"
                                 z3="0.683246"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.70811"
                                 y3="-8.776541"
                                 z3="-2.287849"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.62547"
                                 y3="-7.305325"
                                 z3="1.336023"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.165814"
                                 y3="-4.024874"
                                 z3="-3.183969"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.983828"
                                 y3="-6.66349"
                                 z3="-0.351513"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.025149"
                                 y3="-10.162331"
                                 z3="-0.804625"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.611144"
                                 y3="-8.507048"
                                 z3="-0.193833"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.485214"
                                 y3="-7.038516"
                                 z3="-2.014493"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.690942"
                                 y3="-2.514932"
                                 z3="-3.93185"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.495331"
                                 y3="-3.668758"
                                 z3="-2.070444"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.264384"
                                 y3="-5.831935"
                                 z3="-1.770087"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.192362"
                                 y3="-7.375325"
                                 z3="-1.270916"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.349102"
                                 y3="-4.036186"
                                 z3="-0.79595"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.150087"
                                 y3="-5.584207"
                                 z3="-4.918651"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.929424"
                                 y3="-7.729172"
                                 z3="0.764506"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.369142"
                                 y3="-7.119821"
                                 z3="0.716092"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.719,-5.4399,-3.8262;4.3059,-9.9098,-1.8771;6.4377,-6.0279,-3.3084;2.1079,-7.4293,-3.8608;2.0516,-5.3855,-3.9506;3.4775,-7.4763,-5.0055;.8848,-6.7355,-2.0007;.6767,-7.7384,-4.8464;2.2989,-8.9222,-2.8668;3.769,-6.6217,-2.193;4.5736,-4.7822,-4.5181;1.8608,-4.2169,-1.6226;3.8361,-10.6359,-1.3882;.6875,-10.9045,-1.6884;2.1052,-11.1108,.6832;5.7081,-8.7765,-2.2878;3.6255,-7.3053,1.336;3.1658,-4.0249,-3.184;5.9838,-6.6635,-.3515;2.0251,-10.1623,-.8046;1.6111,-8.507,-.1938;5.4852,-7.0385,-2.0145;2.6909,-2.5149,-3.9318;4.4953,-3.6688,-2.0704;1.2644,-5.8319,-1.7701;1.1924,-7.3753,-1.2709;2.3491,-4.0362,-.796;4.1501,-5.5842,-4.9187;2.9294,-7.7292,.7645;4.3691,-7.1198,.7161;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07507454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00532137</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">0.00115540</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">0.00532137</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00115540</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08930005</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">0.02179035</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="H"
                                 id="a1"
                                 x3="5.725467"
                                 y3="-5.422397"
                                 z3="-3.809384"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.288644"
                                 y3="-9.922061"
                                 z3="-1.885287"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.443114"
                                 y3="-6.00187"
                                 z3="-3.276094"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.106783"
                                 y3="-7.435494"
                                 z3="-3.873566"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.048423"
                                 y3="-5.383905"
                                 z3="-3.963342"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.481683"
                                 y3="-7.469379"
                                 z3="-5.012379"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.882559"
                                 y3="-6.742323"
                                 z3="-2.017716"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.681293"
                                 y3="-7.775334"
                                 z3="-4.857925"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.319932"
                                 y3="-8.914492"
                                 z3="-2.866386"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.76369"
                                 y3="-6.626209"
                                 z3="-2.201372"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.579618"
                                 y3="-4.767142"
                                 z3="-4.501146"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.848969"
                                 y3="-4.228222"
                                 z3="-1.625464"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.835032"
                                 y3="-10.641944"
                                 z3="-1.371885"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.674523"
                                 y3="-10.859278"
                                 z3="-1.678403"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.080719"
                                 y3="-11.105559"
                                 z3="0.700319"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.702126"
                                 y3="-8.777378"
                                 z3="-2.377149"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.640963"
                                 y3="-7.267816"
                                 z3="1.346558"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.149808"
                                 y3="-4.023292"
                                 z3="-3.183776"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.956467"
                                 y3="-6.747786"
                                 z3="-0.34348"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.023769"
                                 y3="-10.153215"
                                 z3="-0.784902"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.638164"
                                 y3="-8.491033"
                                 z3="-0.180436"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.474428"
                                 y3="-7.05493"
                                 z3="-2.027613"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.675123"
                                 y3="-2.516856"
                                 z3="-3.938442"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.463704"
                                 y3="-3.661881"
                                 z3="-2.050555"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.257903"
                                 y3="-5.833702"
                                 z3="-1.790948"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.200051"
                                 y3="-7.373407"
                                 z3="-1.288193"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.349746"
                                 y3="-4.08687"
                                 z3="-0.798583"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.169798"
                                 y3="-5.577131"
                                 z3="-4.899993"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.956899"
                                 y3="-7.686954"
                                 z3="0.757577"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.418403"
                                 y3="-7.127338"
                                 z3="0.752965"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7255,-5.4224,-3.8094;4.2886,-9.9221,-1.8853;6.4431,-6.0019,-3.2761;2.1068,-7.4355,-3.8736;2.0484,-5.3839,-3.9633;3.4817,-7.4694,-5.0124;.8826,-6.7423,-2.0177;.6813,-7.7753,-4.8579;2.3199,-8.9145,-2.8664;3.7637,-6.6262,-2.2014;4.5796,-4.7671,-4.5011;1.849,-4.2282,-1.6255;3.835,-10.6419,-1.3719;.6745,-10.8593,-1.6784;2.0807,-11.1056,.7003;5.7021,-8.7774,-2.3771;3.641,-7.2678,1.3466;3.1498,-4.0233,-3.1838;5.9565,-6.7478,-.3435;2.0238,-10.1532,-.7849;1.6382,-8.491,-.1804;5.4744,-7.0549,-2.0276;2.6751,-2.5169,-3.9384;4.4637,-3.6619,-2.0506;1.2579,-5.8337,-1.7909;1.2001,-7.3734,-1.2882;2.3497,-4.0869,-.7986;4.1698,-5.5771,-4.9;2.9569,-7.687,.7576;4.4184,-7.1273,.753;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07526554</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00561550</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">0.00132451</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">0.00561550</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00132451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01940721</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">0.00598100</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="H"
                                 id="a1"
                                 x3="5.72784"
                                 y3="-5.412685"
                                 z3="-3.791329"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.271459"
                                 y3="-9.919911"
                                 z3="-1.904694"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.445933"
                                 y3="-5.992241"
                                 z3="-3.260935"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.105735"
                                 y3="-7.43654"
                                 z3="-3.873585"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.045541"
                                 y3="-5.385752"
                                 z3="-3.96509"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.479203"
                                 y3="-7.466015"
                                 z3="-5.014523"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.882051"
                                 y3="-6.744519"
                                 z3="-2.017033"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.680155"
                                 y3="-7.781772"
                                 z3="-4.855902"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.323467"
                                 y3="-8.915275"
                                 z3="-2.867379"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.763629"
                                 y3="-6.62535"
                                 z3="-2.20245"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.577625"
                                 y3="-4.772255"
                                 z3="-4.502643"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.849664"
                                 y3="-4.234292"
                                 z3="-1.625384"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.831345"
                                 y3="-10.633573"
                                 z3="-1.371433"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.669925"
                                 y3="-10.853159"
                                 z3="-1.672564"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.080686"
                                 y3="-11.09975"
                                 z3="0.704377"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.709725"
                                 y3="-8.773288"
                                 z3="-2.377669"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.647294"
                                 y3="-7.27107"
                                 z3="1.335977"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.150709"
                                 y3="-4.028382"
                                 z3="-3.185283"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.955695"
                                 y3="-6.750731"
                                 z3="-0.334787"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.020937"
                                 y3="-10.148081"
                                 z3="-0.781017"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.637625"
                                 y3="-8.484576"
                                 z3="-0.179206"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.475204"
                                 y3="-7.053807"
                                 z3="-2.020093"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.67437"
                                 y3="-2.522071"
                                 z3="-3.939454"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.462415"
                                 y3="-3.664097"
                                 z3="-2.050352"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.257377"
                                 y3="-5.835106"
                                 z3="-1.791352"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.201665"
                                 y3="-7.37434"
                                 z3="-1.287549"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.355439"
                                 y3="-4.104689"
                                 z3="-0.799619"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.16765"
                                 y3="-5.583089"
                                 z3="-4.900496"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.96483"
                                 y3="-7.683414"
                                 z3="0.742289"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.422607"
                                 y3="-7.125369"
                                 z3="0.742179"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7278,-5.4127,-3.7913;4.2715,-9.9199,-1.9047;6.4459,-5.9922,-3.2609;2.1057,-7.4365,-3.8736;2.0455,-5.3858,-3.9651;3.4792,-7.466,-5.0145;.8821,-6.7445,-2.017;.6802,-7.7818,-4.8559;2.3235,-8.9153,-2.8674;3.7636,-6.6254,-2.2024;4.5776,-4.7723,-4.5026;1.8497,-4.2343,-1.6254;3.8313,-10.6336,-1.3714;.6699,-10.8532,-1.6726;2.0807,-11.0998,.7044;5.7097,-8.7733,-2.3777;3.6473,-7.2711,1.336;3.1507,-4.0284,-3.1853;5.9557,-6.7507,-.3348;2.0209,-10.1481,-.781;1.6376,-8.4846,-.1792;5.4752,-7.0538,-2.0201;2.6744,-2.5221,-3.9395;4.4624,-3.6641,-2.0504;1.2574,-5.8351,-1.7914;1.2017,-7.3743,-1.2875;2.3554,-4.1047,-.7996;4.1677,-5.5831,-4.9005;2.9648,-7.6834,.7423;4.4226,-7.1254,.7422;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07536599</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00463644</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">0.00114492</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">0.00463644</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114492</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02726589</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">0.00556692</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="H"
                                 id="a1"
                                 x3="5.727887"
                                 y3="-5.414724"
                                 z3="-3.786324"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.260104"
                                 y3="-9.929447"
                                 z3="-1.93196"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.448905"
                                 y3="-5.986826"
                                 z3="-3.255443"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.10352"
                                 y3="-7.438172"
                                 z3="-3.87521"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.04499"
                                 y3="-5.389281"
                                 z3="-3.96176"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.475684"
                                 y3="-7.465827"
                                 z3="-5.017424"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.880858"
                                 y3="-6.745091"
                                 z3="-2.014187"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.678055"
                                 y3="-7.781186"
                                 z3="-4.858208"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.316394"
                                 y3="-8.918637"
                                 z3="-2.871879"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.768212"
                                 y3="-6.630186"
                                 z3="-2.198491"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.575866"
                                 y3="-4.777682"
                                 z3="-4.504069"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.847529"
                                 y3="-4.235181"
                                 z3="-1.625229"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.826743"
                                 y3="-10.633909"
                                 z3="-1.38298"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.664034"
                                 y3="-10.852086"
                                 z3="-1.668023"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.089339"
                                 y3="-11.102127"
                                 z3="0.700152"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.723351"
                                 y3="-8.769125"
                                 z3="-2.369221"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.648191"
                                 y3="-7.267034"
                                 z3="1.338773"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.154038"
                                 y3="-4.032546"
                                 z3="-3.184602"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.965818"
                                 y3="-6.741095"
                                 z3="-0.330001"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.020653"
                                 y3="-10.148266"
                                 z3="-0.78343"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.642825"
                                 y3="-8.484856"
                                 z3="-0.17686"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.481893"
                                 y3="-7.050327"
                                 z3="-2.0126"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.679378"
                                 y3="-2.527095"
                                 z3="-3.941643"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.463887"
                                 y3="-3.666235"
                                 z3="-2.049233"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.253999"
                                 y3="-5.834633"
                                 z3="-1.790413"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.201166"
                                 y3="-7.373426"
                                 z3="-1.28356"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.354111"
                                 y3="-4.101753"
                                 z3="-0.80045"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.164921"
                                 y3="-5.588713"
                                 z3="-4.901048"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.958251"
                                 y3="-7.67569"
                                 z3="0.749391"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4172"
                                 y3="-7.114042"
                                 z3="0.738932"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7279,-5.4147,-3.7863;4.2601,-9.9294,-1.932;6.4489,-5.9868,-3.2554;2.1035,-7.4382,-3.8752;2.045,-5.3893,-3.9618;3.4757,-7.4658,-5.0174;.8809,-6.7451,-2.0142;.6781,-7.7812,-4.8582;2.3164,-8.9186,-2.8719;3.7682,-6.6302,-2.1985;4.5759,-4.7777,-4.5041;1.8475,-4.2352,-1.6252;3.8267,-10.6339,-1.383;.664,-10.8521,-1.668;2.0893,-11.1021,.7002;5.7234,-8.7691,-2.3692;3.6482,-7.267,1.3388;3.154,-4.0325,-3.1846;5.9658,-6.7411,-.33;2.0207,-10.1483,-.7834;1.6428,-8.4849,-.1769;5.4819,-7.0503,-2.0126;2.6794,-2.5271,-3.9416;4.4639,-3.6662,-2.0492;1.254,-5.8346,-1.7904;1.2012,-7.3734,-1.2836;2.3541,-4.1018,-.8004;4.1649,-5.5887,-4.901;2.9583,-7.6757,.7494;4.4172,-7.114,.7389;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">68</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07545282</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00323607</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">0.00090855</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">0.00323607</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090855</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01303812</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">0.00526472</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="H"
                                 id="a1"
                                 x3="5.731212"
                                 y3="-5.411975"
                                 z3="-3.784702"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.255528"
                                 y3="-9.921532"
                                 z3="-1.92398"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.452664"
                                 y3="-5.975841"
                                 z3="-3.249423"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.104618"
                                 y3="-7.439162"
                                 z3="-3.87196"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.042525"
                                 y3="-5.39125"
                                 z3="-3.957644"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.471561"
                                 y3="-7.463686"
                                 z3="-5.020505"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.886813"
                                 y3="-6.747696"
                                 z3="-2.006302"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.675546"
                                 y3="-7.781596"
                                 z3="-4.850015"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.31939"
                                 y3="-8.922528"
                                 z3="-2.874331"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.769312"
                                 y3="-6.62857"
                                 z3="-2.195411"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.572058"
                                 y3="-4.784127"
                                 z3="-4.50932"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.848712"
                                 y3="-4.232159"
                                 z3="-1.623952"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.827999"
                                 y3="-10.626677"
                                 z3="-1.373392"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.663973"
                                 y3="-10.854148"
                                 z3="-1.681061"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.078939"
                                 y3="-11.114101"
                                 z3="0.692565"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.723213"
                                 y3="-8.761991"
                                 z3="-2.374425"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.648407"
                                 y3="-7.2710"
                                 z3="1.335666"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.15665"
                                 y3="-4.034824"
                                 z3="-3.187753"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.973893"
                                 y3="-6.740923"
                                 z3="-0.329457"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.016336"
                                 y3="-10.153238"
                                 z3="-0.786929"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.640073"
                                 y3="-8.491684"
                                 z3="-0.175312"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.484767"
                                 y3="-7.044625"
                                 z3="-2.010881"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.683137"
                                 y3="-2.530184"
                                 z3="-3.947469"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.467659"
                                 y3="-3.665827"
                                 z3="-2.054987"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.258071"
                                 y3="-5.837067"
                                 z3="-1.782017"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.203757"
                                 y3="-7.377487"
                                 z3="-1.275736"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.358547"
                                 y3="-4.088825"
                                 z3="-0.802687"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.160386"
                                 y3="-5.596596"
                                 z3="-4.903248"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.952491"
                                 y3="-7.675152"
                                 z3="0.749969"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.409565"
                                 y3="-7.110726"
                                 z3="0.727699"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7312,-5.412,-3.7847;4.2555,-9.9215,-1.924;6.4527,-5.9758,-3.2494;2.1046,-7.4392,-3.872;2.0425,-5.3913,-3.9576;3.4716,-7.4637,-5.0205;.8868,-6.7477,-2.0063;.6755,-7.7816,-4.85;2.3194,-8.9225,-2.8743;3.7693,-6.6286,-2.1954;4.5721,-4.7841,-4.5093;1.8487,-4.2322,-1.624;3.828,-10.6267,-1.3734;.664,-10.8541,-1.6811;2.0789,-11.1141,.6926;5.7232,-8.762,-2.3744;3.6484,-7.271,1.3357;3.1566,-4.0348,-3.1878;5.9739,-6.7409,-.3295;2.0163,-10.1532,-.7869;1.6401,-8.4917,-.1753;5.4848,-7.0446,-2.0109;2.6831,-2.5302,-3.9475;4.4677,-3.6658,-2.055;1.2581,-5.8371,-1.782;1.2038,-7.3775,-1.2757;2.3585,-4.0888,-.8027;4.1604,-5.5966,-4.9032;2.9525,-7.6752,.75;4.4096,-7.1107,.7277;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">69</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07555415</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294474</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">0.00081837</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">0.00294474</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081837</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01720852</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">0.00594633</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="H"
                                 id="a1"
                                 x3="5.741658"
                                 y3="-5.408927"
                                 z3="-3.77768"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.242477"
                                 y3="-9.92684"
                                 z3="-1.940698"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.460942"
                                 y3="-5.961239"
                                 z3="-3.232214"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.102242"
                                 y3="-7.440444"
                                 z3="-3.873806"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.038378"
                                 y3="-5.395018"
                                 z3="-3.956819"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.466577"
                                 y3="-7.463871"
                                 z3="-5.025977"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.888316"
                                 y3="-6.751826"
                                 z3="-2.002882"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.670749"
                                 y3="-7.783362"
                                 z3="-4.847997"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.321177"
                                 y3="-8.924449"
                                 z3="-2.87795"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.770765"
                                 y3="-6.628656"
                                 z3="-2.194924"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.57248"
                                 y3="-4.79115"
                                 z3="-4.505533"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.844507"
                                 y3="-4.230996"
                                 z3="-1.624506"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.825124"
                                 y3="-10.625963"
                                 z3="-1.375637"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.658584"
                                 y3="-10.849184"
                                 z3="-1.680481"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.080843"
                                 y3="-11.120213"
                                 z3="0.688154"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.725787"
                                 y3="-8.756516"
                                 z3="-2.390621"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.650906"
                                 y3="-7.260802"
                                 z3="1.337078"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.155815"
                                 y3="-4.038236"
                                 z3="-3.190467"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.971516"
                                 y3="-6.757981"
                                 z3="-0.32316"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.014469"
                                 y3="-10.153307"
                                 z3="-0.787149"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.648117"
                                 y3="-8.491295"
                                 z3="-0.173368"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.486462"
                                 y3="-7.043459"
                                 z3="-2.009324"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.683017"
                                 y3="-2.535645"
                                 z3="-3.954485"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.46241"
                                 y3="-3.662628"
                                 z3="-2.055243"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.257534"
                                 y3="-5.840295"
                                 z3="-1.779279"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.206425"
                                 y3="-7.381075"
                                 z3="-1.272447"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.355904"
                                 y3="-4.079357"
                                 z3="-0.805643"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.164015"
                                 y3="-5.606718"
                                 z3="-4.896963"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.954927"
                                 y3="-7.661347"
                                 z3="0.750991"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.415674"
                                 y3="-7.104402"
                                 z3="0.732029"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7417,-5.4089,-3.7777;4.2425,-9.9268,-1.9407;6.4609,-5.9612,-3.2322;2.1022,-7.4404,-3.8738;2.0384,-5.395,-3.9568;3.4666,-7.4639,-5.026;.8883,-6.7518,-2.0029;.6707,-7.7834,-4.848;2.3212,-8.9244,-2.8779;3.7708,-6.6287,-2.1949;4.5725,-4.7912,-4.5055;1.8445,-4.231,-1.6245;3.8251,-10.626,-1.3756;.6586,-10.8492,-1.6805;2.0808,-11.1202,.6882;5.7258,-8.7565,-2.3906;3.6509,-7.2608,1.3371;3.1558,-4.0382,-3.1905;5.9715,-6.758,-.3232;2.0145,-10.1533,-.7871;1.6481,-8.4913,-.1734;5.4865,-7.0435,-2.0093;2.683,-2.5356,-3.9545;4.4624,-3.6626,-2.0552;1.2575,-5.8403,-1.7793;1.2064,-7.3811,-1.2724;2.3559,-4.0794,-.8056;4.164,-5.6067,-4.897;2.9549,-7.6613,.751;4.4157,-7.1044,.732;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">70</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07563345</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00255301</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">0.00070958</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">0.00255301</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070958</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01980076</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">0.00606500</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="H"
                                 id="a1"
                                 x3="5.747991"
                                 y3="-5.406264"
                                 z3="-3.768086"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.233401"
                                 y3="-9.926414"
                                 z3="-1.944981"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.466765"
                                 y3="-5.948191"
                                 z3="-3.216485"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.098943"
                                 y3="-7.440889"
                                 z3="-3.877846"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.034357"
                                 y3="-5.398692"
                                 z3="-3.957695"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.46243"
                                 y3="-7.465668"
                                 z3="-5.031527"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.888954"
                                 y3="-6.75455"
                                 z3="-2.002027"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.665173"
                                 y3="-7.781641"
                                 z3="-4.849077"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.320764"
                                 y3="-8.924801"
                                 z3="-2.882019"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.77233"
                                 y3="-6.62925"
                                 z3="-2.195976"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.572547"
                                 y3="-4.795983"
                                 z3="-4.50367"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.838132"
                                 y3="-4.231684"
                                 z3="-1.629506"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.824618"
                                 y3="-10.625299"
                                 z3="-1.374929"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.654154"
                                 y3="-10.839403"
                                 z3="-1.683356"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.076027"
                                 y3="-11.126295"
                                 z3="0.682954"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.727247"
                                 y3="-8.752421"
                                 z3="-2.409761"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.658913"
                                 y3="-7.254307"
                                 z3="1.347715"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.154234"
                                 y3="-4.041125"
                                 z3="-3.19467"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.969271"
                                 y3="-6.777782"
                                 z3="-0.319011"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.013425"
                                 y3="-10.152703"
                                 z3="-0.78782"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.658979"
                                 y3="-8.490044"
                                 z3="-0.17086"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.486582"
                                 y3="-7.044557"
                                 z3="-2.009254"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.681657"
                                 y3="-2.540178"
                                 z3="-3.961512"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.455067"
                                 y3="-3.66042"
                                 z3="-2.054607"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.257394"
                                 y3="-5.84248"
                                 z3="-1.779436"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.210012"
                                 y3="-7.382836"
                                 z3="-1.27241"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.347481"
                                 y3="-4.070588"
                                 z3="-0.81124"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.167982"
                                 y3="-5.614451"
                                 z3="-4.893569"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.965189"
                                 y3="-7.653969"
                                 z3="0.757983"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.427782"
                                 y3="-7.102314"
                                 z3="0.745678"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.748,-5.4063,-3.7681;4.2334,-9.9264,-1.945;6.4668,-5.9482,-3.2165;2.0989,-7.4409,-3.8778;2.0344,-5.3987,-3.9577;3.4624,-7.4657,-5.0315;.889,-6.7546,-2.002;.6652,-7.7816,-4.8491;2.3208,-8.9248,-2.882;3.7723,-6.6292,-2.196;4.5725,-4.796,-4.5037;1.8381,-4.2317,-1.6295;3.8246,-10.6253,-1.3749;.6542,-10.8394,-1.6834;2.076,-11.1263,.683;5.7272,-8.7524,-2.4098;3.6589,-7.2543,1.3477;3.1542,-4.0411,-3.1947;5.9693,-6.7778,-.319;2.0134,-10.1527,-.7878;1.659,-8.49,-.1709;5.4866,-7.0446,-2.0093;2.6817,-2.5402,-3.9615;4.4551,-3.6604,-2.0546;1.2574,-5.8425,-1.7794;1.21,-7.3828,-1.2724;2.3475,-4.0706,-.8112;4.168,-5.6145,-4.8936;2.9652,-7.654,.758;4.4278,-7.1023,.7457;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">71</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07568189</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00228489</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">0.00061635</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">0.00228489</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061635</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01417647</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">0.00468542</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="H"
                                 id="a1"
                                 x3="5.75427"
                                 y3="-5.407453"
                                 z3="-3.762446"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.22784"
                                 y3="-9.92838"
                                 z3="-1.956085"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.471366"
                                 y3="-5.943648"
                                 z3="-3.20649"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.097011"
                                 y3="-7.44045"
                                 z3="-3.881224"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.031494"
                                 y3="-5.401833"
                                 z3="-3.958681"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.458961"
                                 y3="-7.465574"
                                 z3="-5.037158"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.886492"
                                 y3="-6.757466"
                                 z3="-2.001813"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.660999"
                                 y3="-7.779245"
                                 z3="-4.849326"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.322724"
                                 y3="-8.924855"
                                 z3="-2.885491"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.774568"
                                 y3="-6.629491"
                                 z3="-2.199227"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.573914"
                                 y3="-4.79914"
                                 z3="-4.500852"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.833094"
                                 y3="-4.233966"
                                 z3="-1.633902"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.823863"
                                 y3="-10.625976"
                                 z3="-1.381094"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.650642"
                                 y3="-10.8309"
                                 z3="-1.681272"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.080548"
                                 y3="-11.126263"
                                 z3="0.678811"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.729232"
                                 y3="-8.753172"
                                 z3="-2.418876"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.663561"
                                 y3="-7.246634"
                                 z3="1.357708"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.153447"
                                 y3="-4.044455"
                                 z3="-3.196372"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.966772"
                                 y3="-6.791958"
                                 z3="-0.315979"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.014027"
                                 y3="-10.148495"
                                 z3="-0.788904"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.664681"
                                 y3="-8.486531"
                                 z3="-0.167888"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.487091"
                                 y3="-7.048168"
                                 z3="-2.009075"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.680715"
                                 y3="-2.544085"
                                 z3="-3.963918"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.448868"
                                 y3="-3.66078"
                                 z3="-2.051255"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.254631"
                                 y3="-5.845019"
                                 z3="-1.780032"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.211558"
                                 y3="-7.384718"
                                 z3="-1.272967"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.337309"
                                 y3="-4.063588"
                                 z3="-0.814368"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.171872"
                                 y3="-5.61866"
                                 z3="-4.89136"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.972454"
                                 y3="-7.647072"
                                 z3="0.766318"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.433795"
                                 y3="-7.097226"
                                 z3="0.756219"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7543,-5.4075,-3.7624;4.2278,-9.9284,-1.9561;6.4714,-5.9436,-3.2065;2.097,-7.4405,-3.8812;2.0315,-5.4018,-3.9587;3.459,-7.4656,-5.0372;.8865,-6.7575,-2.0018;.661,-7.7792,-4.8493;2.3227,-8.9249,-2.8855;3.7746,-6.6295,-2.1992;4.5739,-4.7991,-4.5009;1.8331,-4.234,-1.6339;3.8239,-10.626,-1.3811;.6506,-10.8309,-1.6813;2.0805,-11.1263,.6788;5.7292,-8.7532,-2.4189;3.6636,-7.2466,1.3577;3.1534,-4.0445,-3.1964;5.9668,-6.792,-.316;2.014,-10.1485,-.7889;1.6647,-8.4865,-.1679;5.4871,-7.0482,-2.0091;2.6807,-2.5441,-3.9639;4.4489,-3.6608,-2.0513;1.2546,-5.845,-1.78;1.2116,-7.3847,-1.273;2.3373,-4.0636,-.8144;4.1719,-5.6187,-4.8914;2.9725,-7.6471,.7663;4.4338,-7.0972,.7562;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">72</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07572294</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00217689</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">0.00053832</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">0.00217689</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00053832</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01563720</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">0.00491853</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="H"
                                 id="a1"
                                 x3="5.757915"
                                 y3="-5.404858"
                                 z3="-3.757001"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.226772"
                                 y3="-9.927132"
                                 z3="-1.963238"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.473719"
                                 y3="-5.942653"
                                 z3="-3.202814"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.09502"
                                 y3="-7.439598"
                                 z3="-3.884716"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.030387"
                                 y3="-5.404766"
                                 z3="-3.960761"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.45862"
                                 y3="-7.468056"
                                 z3="-5.038632"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.881661"
                                 y3="-6.757874"
                                 z3="-2.003896"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.659078"
                                 y3="-7.776619"
                                 z3="-4.853488"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.321206"
                                 y3="-8.922174"
                                 z3="-2.885395"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.776789"
                                 y3="-6.629239"
                                 z3="-2.203151"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.575193"
                                 y3="-4.801864"
                                 z3="-4.499248"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.828261"
                                 y3="-4.23769"
                                 z3="-1.641609"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.82352"
                                 y3="-10.626759"
                                 z3="-1.389685"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.646169"
                                 y3="-10.820592"
                                 z3="-1.677166"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.08572"
                                 y3="-11.125825"
                                 z3="0.673852"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.73058"
                                 y3="-8.755276"
                                 z3="-2.424942"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.672702"
                                 y3="-7.247485"
                                 z3="1.373345"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.153627"
                                 y3="-4.04796"
                                 z3="-3.198032"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.964088"
                                 y3="-6.802981"
                                 z3="-0.314598"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.015306"
                                 y3="-10.142964"
                                 z3="-0.790432"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.668277"
                                 y3="-8.482052"
                                 z3="-0.16538"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.487894"
                                 y3="-7.051802"
                                 z3="-2.01008"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.67997"
                                 y3="-2.548131"
                                 z3="-3.965978"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.442778"
                                 y3="-3.661415"
                                 z3="-2.046813"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.250222"
                                 y3="-5.844927"
                                 z3="-1.783954"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.211048"
                                 y3="-7.382362"
                                 z3="-1.274864"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3232"
                                 y3="-4.058044"
                                 z3="-0.818492"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.174751"
                                 y3="-5.621842"
                                 z3="-4.890455"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.982596"
                                 y3="-7.648087"
                                 z3="0.780831"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.440734"
                                 y3="-7.094172"
                                 z3="0.769792"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7579,-5.4049,-3.757;4.2268,-9.9271,-1.9632;6.4737,-5.9427,-3.2028;2.095,-7.4396,-3.8847;2.0304,-5.4048,-3.9608;3.4586,-7.4681,-5.0386;.8817,-6.7579,-2.0039;.6591,-7.7766,-4.8535;2.3212,-8.9222,-2.8854;3.7768,-6.6292,-2.2032;4.5752,-4.8019,-4.4992;1.8283,-4.2377,-1.6416;3.8235,-10.6268,-1.3897;.6462,-10.8206,-1.6772;2.0857,-11.1258,.6739;5.7306,-8.7553,-2.4249;3.6727,-7.2475,1.3733;3.1536,-4.048,-3.198;5.9641,-6.803,-.3146;2.0153,-10.143,-.7904;1.6683,-8.4821,-.1654;5.4879,-7.0518,-2.0101;2.68,-2.5481,-3.966;4.4428,-3.6614,-2.0468;1.2502,-5.8449,-1.784;1.211,-7.3824,-1.2749;2.3232,-4.058,-.8185;4.1748,-5.6218,-4.8905;2.9826,-7.6481,.7808;4.4407,-7.0942,.7698;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">73</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07575845</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192653</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">0.00049885</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">0.00192653</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049885</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00910232</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">0.00271599</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="H"
                                 id="a1"
                                 x3="5.758399"
                                 y3="-5.406212"
                                 z3="-3.756355"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.22831"
                                 y3="-9.92402"
                                 z3="-1.965089"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.473914"
                                 y3="-5.944777"
                                 z3="-3.202645"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.094351"
                                 y3="-7.439247"
                                 z3="-3.885884"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.029638"
                                 y3="-5.406161"
                                 z3="-3.961644"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.459206"
                                 y3="-7.467862"
                                 z3="-5.038272"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.879089"
                                 y3="-6.758219"
                                 z3="-2.005065"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.659414"
                                 y3="-7.777413"
                                 z3="-4.855888"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.321076"
                                 y3="-8.921425"
                                 z3="-2.88533"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.777557"
                                 y3="-6.626817"
                                 z3="-2.206398"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.574518"
                                 y3="-4.802297"
                                 z3="-4.499817"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.827563"
                                 y3="-4.240622"
                                 z3="-1.645163"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.82362"
                                 y3="-10.625121"
                                 z3="-1.393881"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.643161"
                                 y3="-10.813776"
                                 z3="-1.676655"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.087626"
                                 y3="-11.123597"
                                 z3="0.66982"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.729857"
                                 y3="-8.756601"
                                 z3="-2.423471"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.679444"
                                 y3="-7.252482"
                                 z3="1.381932"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.153953"
                                 y3="-4.050089"
                                 z3="-3.198534"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.962256"
                                 y3="-6.803808"
                                 z3="-0.313581"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.01534"
                                 y3="-10.138392"
                                 z3="-0.793059"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.667882"
                                 y3="-8.479018"
                                 z3="-0.164105"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.487444"
                                 y3="-7.052937"
                                 z3="-2.009346"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.679109"
                                 y3="-2.550596"
                                 z3="-3.966568"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.440963"
                                 y3="-3.661789"
                                 z3="-2.045264"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.247855"
                                 y3="-5.844757"
                                 z3="-1.786661"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.21066"
                                 y3="-7.380816"
                                 z3="-1.275453"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.31727"
                                 y3="-4.057451"
                                 z3="-0.819729"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.175318"
                                 y3="-5.623394"
                                 z3="-4.890178"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.989589"
                                 y3="-7.653988"
                                 z3="0.789933"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.443419"
                                 y3="-7.091516"
                                 z3="0.775351"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7584,-5.4062,-3.7564;4.2283,-9.924,-1.9651;6.4739,-5.9448,-3.2026;2.0944,-7.4392,-3.8859;2.0296,-5.4062,-3.9616;3.4592,-7.4679,-5.0383;.8791,-6.7582,-2.0051;.6594,-7.7774,-4.8559;2.3211,-8.9214,-2.8853;3.7776,-6.6268,-2.2064;4.5745,-4.8023,-4.4998;1.8276,-4.2406,-1.6452;3.8236,-10.6251,-1.3939;.6432,-10.8138,-1.6767;2.0876,-11.1236,.6698;5.7299,-8.7566,-2.4235;3.6794,-7.2525,1.3819;3.154,-4.0501,-3.1985;5.9623,-6.8038,-.3136;2.0153,-10.1384,-.7931;1.6679,-8.479,-.1641;5.4874,-7.0529,-2.0093;2.6791,-2.5506,-3.9666;4.441,-3.6618,-2.0453;1.2479,-5.8448,-1.7867;1.2107,-7.3808,-1.2755;2.3173,-4.0575,-.8197;4.1753,-5.6234,-4.8902;2.9896,-7.654,.7899;4.4434,-7.0915,.7754;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">74</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07577149</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172377</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">0.00046594</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">0.00172377</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00046594</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00910587</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">0.00286032</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="H"
                                 id="a1"
                                 x3="5.756923"
                                 y3="-5.405933"
                                 z3="-3.757391"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.230488"
                                 y3="-9.923459"
                                 z3="-1.964441"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.472716"
                                 y3="-5.946783"
                                 z3="-3.205226"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.095144"
                                 y3="-7.439621"
                                 z3="-3.885388"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.029579"
                                 y3="-5.407147"
                                 z3="-3.962147"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.462048"
                                 y3="-7.46787"
                                 z3="-5.035209"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.878142"
                                 y3="-6.75795"
                                 z3="-2.005822"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.662805"
                                 y3="-7.781449"
                                 z3="-4.858165"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.321748"
                                 y3="-8.920643"
                                 z3="-2.88304"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.777114"
                                 y3="-6.622642"
                                 z3="-2.207626"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.572473"
                                 y3="-4.802787"
                                 z3="-4.501564"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.828522"
                                 y3="-4.241801"
                                 z3="-1.647077"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.822157"
                                 y3="-10.624953"
                                 z3="-1.396122"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.639166"
                                 y3="-10.808259"
                                 z3="-1.678778"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.085945"
                                 y3="-11.123302"
                                 z3="0.664596"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.726266"
                                 y3="-8.755956"
                                 z3="-2.419171"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.686917"
                                 y3="-7.261002"
                                 z3="1.389068"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.154184"
                                 y3="-4.051084"
                                 z3="-3.198895"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.961336"
                                 y3="-6.798624"
                                 z3="-0.313304"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.013707"
                                 y3="-10.135275"
                                 z3="-0.796766"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.666578"
                                 y3="-8.477141"
                                 z3="-0.164503"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.486388"
                                 y3="-7.050967"
                                 z3="-2.008424"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.678386"
                                 y3="-2.552367"
                                 z3="-3.968118"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.441544"
                                 y3="-3.660199"
                                 z3="-2.046726"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.2468"
                                 y3="-5.844036"
                                 z3="-1.788601"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.209459"
                                 y3="-7.379156"
                                 z3="-1.274903"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.315329"
                                 y3="-4.058016"
                                 z3="-0.820073"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.173617"
                                 y3="-5.625029"
                                 z3="-4.89025"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.996646"
                                 y3="-7.663094"
                                 z3="0.798104"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.445672"
                                 y3="-7.088657"
                                 z3="0.778961"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7569,-5.4059,-3.7574;4.2305,-9.9235,-1.9644;6.4727,-5.9468,-3.2052;2.0951,-7.4396,-3.8854;2.0296,-5.4071,-3.9621;3.462,-7.4679,-5.0352;.8781,-6.758,-2.0058;.6628,-7.7814,-4.8582;2.3217,-8.9206,-2.883;3.7771,-6.6226,-2.2076;4.5725,-4.8028,-4.5016;1.8285,-4.2418,-1.6471;3.8222,-10.625,-1.3961;.6392,-10.8083,-1.6788;2.0859,-11.1233,.6646;5.7263,-8.756,-2.4192;3.6869,-7.261,1.3891;3.1542,-4.0511,-3.1989;5.9613,-6.7986,-.3133;2.0137,-10.1353,-.7968;1.6666,-8.4771,-.1645;5.4864,-7.051,-2.0084;2.6784,-2.5524,-3.9681;4.4415,-3.6602,-2.0467;1.2468,-5.844,-1.7886;1.2095,-7.3792,-1.2749;2.3153,-4.058,-.8201;4.1736,-5.625,-4.8902;2.9966,-7.6631,.7981;4.4457,-7.0887,.779;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">75</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07579627</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00136101</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">0.00041864</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">0.00136101</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041864</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01002601</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">0.00364072</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="H"
                                 id="a1"
                                 x3="5.755472"
                                 y3="-5.405832"
                                 z3="-3.759756"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.229698"
                                 y3="-9.924323"
                                 z3="-1.964857"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.471725"
                                 y3="-5.945937"
                                 z3="-3.206208"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.096264"
                                 y3="-7.441362"
                                 z3="-3.884708"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.028229"
                                 y3="-5.408536"
                                 z3="-3.963123"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.465911"
                                 y3="-7.467175"
                                 z3="-5.031351"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.877696"
                                 y3="-6.758266"
                                 z3="-2.007599"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.668161"
                                 y3="-7.790423"
                                 z3="-4.861056"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.32327"
                                 y3="-8.920956"
                                 z3="-2.880294"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.774727"
                                 y3="-6.617383"
                                 z3="-2.207342"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.570434"
                                 y3="-4.804074"
                                 z3="-4.502057"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.830082"
                                 y3="-4.242889"
                                 z3="-1.645823"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.818751"
                                 y3="-10.623921"
                                 z3="-1.396472"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.633282"
                                 y3="-10.801182"
                                 z3="-1.682961"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.081176"
                                 y3="-11.122122"
                                 z3="0.658729"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.721714"
                                 y3="-8.752185"
                                 z3="-2.415844"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.696452"
                                 y3="-7.271028"
                                 z3="1.395206"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.153349"
                                 y3="-4.052427"
                                 z3="-3.198805"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.961263"
                                 y3="-6.790967"
                                 z3="-0.313017"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.010081"
                                 y3="-10.131419"
                                 z3="-0.80126"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.666633"
                                 y3="-8.473925"
                                 z3="-0.16546"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.48439"
                                 y3="-7.04642"
                                 z3="-2.007069"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.676583"
                                 y3="-2.554976"
                                 z3="-3.969953"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.442793"
                                 y3="-3.657665"
                                 z3="-2.050016"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.24496"
                                 y3="-5.843593"
                                 z3="-1.791312"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.207896"
                                 y3="-7.377931"
                                 z3="-1.27456"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.318407"
                                 y3="-4.063431"
                                 z3="-0.818823"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.172537"
                                 y3="-5.628131"
                                 z3="-4.888497"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.005923"
                                 y3="-7.672452"
                                 z3="0.804783"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.449942"
                                 y3="-7.084271"
                                 z3="0.782504"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7555,-5.4058,-3.7598;4.2297,-9.9243,-1.9649;6.4717,-5.9459,-3.2062;2.0963,-7.4414,-3.8847;2.0282,-5.4085,-3.9631;3.4659,-7.4672,-5.0314;.8777,-6.7583,-2.0076;.6682,-7.7904,-4.8611;2.3233,-8.921,-2.8803;3.7747,-6.6174,-2.2073;4.5704,-4.8041,-4.5021;1.8301,-4.2429,-1.6458;3.8188,-10.6239,-1.3965;.6333,-10.8012,-1.683;2.0812,-11.1221,.6587;5.7217,-8.7522,-2.4158;3.6965,-7.271,1.3952;3.1533,-4.0524,-3.1988;5.9613,-6.791,-.313;2.0101,-10.1314,-.8013;1.6666,-8.4739,-.1655;5.4844,-7.0464,-2.0071;2.6766,-2.555,-3.97;4.4428,-3.6577,-2.05;1.245,-5.8436,-1.7913;1.2079,-7.3779,-1.2746;2.3184,-4.0634,-.8188;4.1725,-5.6281,-4.8885;3.0059,-7.6725,.8048;4.4499,-7.0843,.7825;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">76</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07580777</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111700</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">0.00036548</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">0.00111700</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00036548</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00772358</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">0.00244178</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="H"
                                 id="a1"
                                 x3="5.754073"
                                 y3="-5.405063"
                                 z3="-3.761611"/>
                           <atom elementType="H"
                                 id="a2"
                                 x3="4.227533"
                                 y3="-9.925743"
                                 z3="-1.964472"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.471306"
                                 y3="-5.943902"
                                 z3="-3.207003"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="2.098161"
                                 y3="-7.443414"
                                 z3="-3.883571"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.02734"
                                 y3="-5.409357"
                                 z3="-3.963918"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.468642"
                                 y3="-7.467073"
                                 z3="-5.029308"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.879375"
                                 y3="-6.758976"
                                 z3="-2.008326"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.672267"
                                 y3="-7.798146"
                                 z3="-4.860714"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.326858"
                                 y3="-8.921866"
                                 z3="-2.877559"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.772757"
                                 y3="-6.614175"
                                 z3="-2.20589"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.569478"
                                 y3="-4.804241"
                                 z3="-4.502554"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.831401"
                                 y3="-4.242661"
                                 z3="-1.64274"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.816238"
                                 y3="-10.623563"
                                 z3="-1.394405"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.630295"
                                 y3="-10.797761"
                                 z3="-1.687578"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.075577"
                                 y3="-11.121761"
                                 z3="0.655411"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="5.717839"
                                 y3="-8.748981"
                                 z3="-2.41552"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.700203"
                                 y3="-7.275234"
                                 z3="1.397342"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="3.152082"
                                 y3="-4.052602"
                                 z3="-3.19826"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.961623"
                                 y3="-6.786523"
                                 z3="-0.31436"/>
                           <atom elementType="Mo"
                                 id="a20"
                                 x3="2.006857"
                                 y3="-10.129583"
                                 z3="-0.803832"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.665685"
                                 y3="-8.472269"
                                 z3="-0.166245"/>
                           <atom elementType="Mo"
                                 id="a22"
                                 x3="5.482812"
                                 y3="-7.042776"
                                 z3="-2.007737"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.675055"
                                 y3="-2.555615"
                                 z3="-3.969951"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="4.444632"
                                 y3="-3.656515"
                                 z3="-2.053474"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.245972"
                                 y3="-5.844322"
                                 z3="-1.791556"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.207828"
                                 y3="-7.378816"
                                 z3="-1.274232"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.324212"
                                 y3="-4.069778"
                                 z3="-0.816925"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.171501"
                                 y3="-5.628476"
                                 z3="-4.888656"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.009351"
                                 y3="-7.675547"
                                 z3="0.80723"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.450845"
                                 y3="-7.080459"
                                 z3="0.783414"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="H8Mo4O18"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">671.7492</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7541,-5.4051,-3.7616;4.2275,-9.9257,-1.9645;6.4713,-5.9439,-3.207;2.0982,-7.4434,-3.8836;2.0273,-5.4094,-3.9639;3.4686,-7.4671,-5.0293;.8794,-6.759,-2.0083;.6723,-7.7981,-4.8607;2.3269,-8.9219,-2.8776;3.7728,-6.6142,-2.2059;4.5695,-4.8042,-4.5026;1.8314,-4.2427,-1.6427;3.8162,-10.6236,-1.3944;.6303,-10.7978,-1.6876;2.0756,-11.1218,.6554;5.7178,-8.749,-2.4155;3.7002,-7.2752,1.3973;3.1521,-4.0526,-3.1983;5.9616,-6.7865,-.3144;2.0069,-10.1296,-.8038;1.6657,-8.4723,-.1662;5.4828,-7.0428,-2.0077;2.6751,-2.5556,-3.97;4.4446,-3.6565,-2.0535;1.246,-5.8443,-1.7916;1.2078,-7.3788,-1.2742;2.3242,-4.0698,-.8169;4.1715,-5.6285,-4.8887;3.0094,-7.6755,.8072;4.4508,-7.0805,.7834;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">77</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-8.07579407</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096462</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">0.00028265</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">0.00096462</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00028265</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00557970</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">0.00131102</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="30">H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">1.00782500 1.00782500 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">8185.80</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">876.63</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">9373.37</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">3.773166</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="84">34.088 36.411 41.566 49.649 53.054 59.227 70.800 74.634 81.616 88.235 98.881 111.244 124.064 129.636 143.166 150.408 155.633 162.140 172.726 180.163 187.538 211.743 224.857 230.582 238.603 246.548 250.361 251.593 257.884 269.902 285.203 292.194 298.033 303.882 312.219 316.539 321.069 333.004 335.815 344.830 352.494 373.887 389.357 423.460 435.831 454.416 493.465 521.681 553.825 588.538 597.272 651.251 672.735 688.160 694.227 750.939 766.658 769.973 806.738 818.611 821.762 831.210 833.875 857.648 862.889 874.465 880.048 883.280 908.675 950.683 966.980 1001.696 1083.631 1192.887 1608.353 1631.923 2262.593 2900.390 3031.062 3325.098 3343.777 3400.218 3413.065 3665.803</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.024 0.093 0.100 -0.139 -0.064 -0.064 0.017 0.077 0.069 0.099 -0.020 0.047 0.037 -0.025 -0.012 0.148 -0.016 0.110 0.031 -0.009 -0.011 0.151 -0.058 -0.013 0.060 -0.016 0.073 0.045 -0.016 0.082 0.004 0.111 0.064 -0.137 0.052 -0.084 -0.048 -0.003 0.069 -0.094 0.100 0.010 -0.089 -0.003 -0.001 0.014 -0.030 -0.229 0.223 -0.362 0.055 -0.094 0.094 -0.045 0.113 -0.259 -0.029 -0.068 0.033 0.022 -0.021 0.032 0.052 0.043 -0.075 -0.038 -0.163 0.033 -0.125 -0.176 0.213 0.003 -0.021 0.017 -0.027 0.020 0.025 0.022 -0.187 0.149 -0.074 0.046 0.100 0.050 0.135 -0.206 0.052 0.189 -0.335 0.021 0.002 -0.045 -0.073 -0.025 -0.037 0.026 0.006 0.007 -0.037 -0.028 0.007 0.080 -0.043 -0.007 0.021 -0.092 -0.021 0.003 0.078 0.039 0.148 -0.086 -0.035 0.182 0.052 0.029 0.097 0.011 0.088 0.003 -0.033 -0.095 -0.107 0.116 0.079 -0.023 -0.033 -0.091 -0.049 -0.064 0.051 -0.128 -0.097 -0.204 -0.150 0.013 0.083 0.216 0.159 -0.393 0.117 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                        z3="-1.687578"/>
                  <atom elementType="O"
                        id="a15"
                        x3="2.075577"
                        y3="-11.121761"
                        z3="0.655411"/>
                  <atom elementType="O"
                        id="a16"
                        x3="5.717839"
                        y3="-8.748981"
                        z3="-2.41552"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.700203"
                        y3="-7.275234"
                        z3="1.397342"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="3.152082"
                        y3="-4.052602"
                        z3="-3.19826"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.961623"
                        y3="-6.786523"
                        z3="-0.31436"/>
                  <atom elementType="Mo"
                        id="a20"
                        x3="2.006857"
                        y3="-10.129583"
                        z3="-0.803832"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.665685"
                        y3="-8.472269"
                        z3="-0.166245"/>
                  <atom elementType="Mo"
                        id="a22"
                        x3="5.482812"
                        y3="-7.042776"
                        z3="-2.007737"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.675055"
                        y3="-2.555615"
                        z3="-3.969951"/>
                  <atom elementType="O"
                        id="a24"
                        x3="4.444632"
                        y3="-3.656515"
                        z3="-2.053474"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.245972"
                        y3="-5.844322"
                        z3="-1.791556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.207828"
                        y3="-7.378816"
                        z3="-1.274232"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.324212"
                        y3="-4.069778"
                        z3="-0.816925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.171501"
                        y3="-5.628476"
                        z3="-4.888656"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.009351"
                        y3="-7.675547"
                        z3="0.80723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.450845"
                        y3="-7.080459"
                        z3="0.783414"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="H8Mo4O18"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">671.7492</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/4Mo.6H2O.12O/h;;;;6*1H2;;;;;;;;;;;;/q;2*+1;+2;;;;;;;;;;;;;;;;;;/p-4/rH2Mo2O8.2HMoO4.2H2O/c3-1(4,5)10-2(6,7,8)9;2*2-1(3,4)5;;/h6-7H;2*2H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:4;20;22;18;7;17;3;13;11;12;5;6;8;9;10;14;15;16;19;21;23;24/rA:30nHHOMoOO1OO1O1O1OOOO1O1O1OMoO1MoO1MoO1O1HHHHHH/rB:;s1;;s4;s4;;s4;s4;;;;s2;;;;;s5s11s12;;s13s14s15;s20;s3s10s16s19;s18;s18;s7;s7;s12;s11;s17;s17;/rC:5.7541,-5.4051,-3.7616;4.2275,-9.9257,-1.9645;6.4713,-5.9439,-3.207;2.0982,-7.4434,-3.8836;2.0273,-5.4094,-3.9639;3.4686,-7.4671,-5.0293;.8794,-6.759,-2.0083;.6723,-7.7981,-4.8607;2.3269,-8.9219,-2.8776;3.7728,-6.6142,-2.2059;4.5695,-4.8042,-4.5026;1.8314,-4.2427,-1.6427;3.8162,-10.6236,-1.3944;.6303,-10.7978,-1.6876;2.0756,-11.1218,.6554;5.7178,-8.749,-2.4155;3.7002,-7.2752,1.3973;3.1521,-4.0526,-3.1983;5.9616,-6.7865,-.3144;2.0069,-10.1296,-.8038;1.6657,-8.4723,-.1662;5.4828,-7.0428,-2.0077;2.6751,-2.5556,-3.97;4.4446,-3.6565,-2.0535;1.246,-5.8443,-1.7916;1.2078,-7.3788,-1.2742;2.3242,-4.0698,-.8169;4.1715,-5.6285,-4.8887;3.0094,-7.6755,.8072;4.4508,-7.0805,.7834;/R:/0/N:4,18,6,8,9,11,12,23,24,5;22,3,10,16,19;20,13,14,15,21;7;17/E:(3,4,5)(6,7)(8,9);2*(3,4,5);;/CRV:3.1,4.1,5.1,8.1,9.1;2*3.1,4.1,5.1;;</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">79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98</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">-6.291 -6.251 -6.191 -6.150 -6.126 -5.973 -5.928 -5.846 -5.702 -5.512 -2.572 -2.140 -2.048 -2.016 -1.901 -1.785 -1.716 -1.575 -1.307 -0.740</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">0.00000000036274</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00015890644793</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00010825620357</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.3110 0.3083 -0.8507 2.1422 -0.9759 -0.8479 -0.7242 -0.8181 -0.8940 -0.8933 -0.8517 -0.8400 -0.8432 -0.8295 -0.8145 -0.8577 -0.7704 2.1661 -0.8808 2.0665 -0.9285 2.2216 -0.7894 -0.7968 0.3536 0.3458 0.2827 0.3159 0.3516 0.3414</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="30">0.5082 0.5575 1.8879 2.0159 1.9406 1.9633 1.8311 1.9602 1.9586 1.9741 1.8776 1.8818 1.8767 1.9614 1.9580 1.9709 1.8338 2.0172 1.9672 2.0297 1.9609 1.9586 1.9655 1.9647 0.5016 0.4995 0.6116 0.5560 0.5162 0.5283</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="30">0.1808 0.1343 4.9331 6.1219 5.0102 4.8573 4.8600 4.8300 4.9089 4.8862 4.9414 4.9263 4.9375 4.8404 4.8290 4.8576 4.9056 6.1258 4.8848 6.1720 4.9378 6.1529 4.7939 4.8040 0.1448 0.1547 0.1056 0.1280 0.1322 0.1303</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="30">0.0000 0.0000 0.0298 3.7201 0.0251 0.0274 0.0331 0.0279 0.0265 0.0330 0.0327 0.0319 0.0290 0.0277 0.0275 0.0292 0.0309 3.6910 0.0289 3.7319 0.0298 3.6669 0.0300 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="30">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 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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="30">H H O Mo O O O O O O O O O O O O O Mo O Mo O Mo O O H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="30">0.032370 0.041282 -0.829475 3.109009 -1.195056 -1.065749 -0.390403 -1.105918 -1.141426 -1.134534 -0.645446 -0.655406 -0.789231 -1.115705 -1.106371 -1.064065 -0.327654 3.115102 -1.069750 3.083126 -0.967886 3.064061 -1.080276 -1.059331 0.056301 0.049427 0.065602 0.035364 0.047997 0.044042</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="30">0.350453 0.337444 -0.891595 2.307624 -0.969736 -0.888557 -0.765790 -0.893622 -0.908919 -0.831727 -0.861150 -0.915213 -0.923692 -0.903375 -0.895869 -0.868728 -0.729862 2.295353 -0.876876 2.270278 -0.813578 2.212313 -0.834761 -0.868324 0.351535 0.286014 0.386054 0.290158 0.268019 0.286129</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="30">0.632805 0.416590 -1.049843 2.390907 -1.101403 -0.930824 -0.921163 -0.861882 -1.033662 -0.862505 -1.001446 -1.031974 -0.917776 -0.898294 -0.940325 -0.913018 -0.746862 2.511711 -0.919073 2.320777 -0.856174 2.280935 -0.860820 -0.977989 0.573357 0.344272 0.420952 0.324468 0.288079 0.320179</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-58.00212121 143.11984591 42.54778203</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">160.18067959</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">330.70230824 451.15804009 130.74575566 -737.83998596 -300.62921872 407.13767773</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-129.8088</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">200.4509</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-86.7635</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-180.1432</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-23.4889</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-219.7535</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:42  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:43  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Hydrogen (TZP)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:44  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Oct25-2023 19:16:45  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.01531135</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.02810863</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.02605781</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.03709836</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.03822287</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.03919775</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04019618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04170109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04186298</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04346597</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04421842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04453242</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04473410</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04489136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04502798</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04530241</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04558344</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04646180</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04856158</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04988010</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05147902</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.03385126</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04485445</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05204506</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05318068</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.04938303</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05462244</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05530163</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05662889</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05753654</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05871236</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.05982508</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06051378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06095692</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06121952</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06138860</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06156632</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06170753</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06176943</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06178858</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06178891</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06179644</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06182767</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06191394</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06202165</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06213235</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06234211</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06281245</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06322942</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06428677</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06487670</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06483761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06616465</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06769968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.06892152</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.07071930</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-8.07169998</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:double"
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</module>
