<?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">Feb12-2023 13:10:41</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Phosphorus (TZP, 1s 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="Mo"
                        id="a1"
                        x3="0.1190"
                        y3="0.0000"
                        z3="3.5703"/>
                  <atom elementType="P" id="a2" x3="0.0000" y3="0.0000" z3="0.0000"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="0.1190"
                        y3="0.0000"
                        z3="-3.5703"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="-0.1190"
                        y3="3.5703"
                        z3="0.0000"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="2.5246"
                        y3="-1.7010"
                        z3="1.8693"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="2.5246"
                        y3="1.7010"
                        z3="-1.8693"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-2.5246"
                        y3="1.8693"
                        z3="-1.7010"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-2.5246"
                        y3="-1.8693"
                        z3="1.7010"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="-2.5246"
                        y3="-1.8693"
                        z3="-1.7010"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-2.5246"
                        y3="1.8693"
                        z3="1.7010"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="2.5246"
                        y3="1.7010"
                        z3="1.8693"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="2.5246"
                        y3="-1.7010"
                        z3="-1.8693"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.0161"
                        y3="0.0000"
                        z3="1.4370"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.0161"
                        y3="-1.4370"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.0161"
                        y3="0.0000"
                        z3="-1.4370"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.0161"
                        y3="1.4370"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-3.0017"
                        y3="0.0000"
                        z3="1.6218"/>
                  <atom elementType="O"
                        id="a18"
                        x3="3.0017"
                        y3="-1.6218"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.0017"
                        y3="0.0000"
                        z3="-1.6218"/>
                  <atom elementType="O"
                        id="a20"
                        x3="3.0017"
                        y3="1.6218"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a21"
                        x3="1.1468"
                        y3="-2.9334"
                        z3="-1.3116"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.1468"
                        y3="2.9334"
                        z3="1.3116"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-1.1468"
                        y3="-1.3116"
                        z3="-2.9334"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-1.1468"
                        y3="1.3116"
                        z3="2.9334"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-1.1468"
                        y3="1.3116"
                        z3="-2.9334"/>
                  <atom elementType="O"
                        id="a26"
                        x3="-1.1468"
                        y3="-1.3116"
                        z3="2.9334"/>
                  <atom elementType="O"
                        id="a27"
                        x3="1.1468"
                        y3="2.9334"
                        z3="-1.3116"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.1468"
                        y3="-2.9334"
                        z3="1.3116"/>
                  <atom elementType="O"
                        id="a29"
                        x3="3.4220"
                        y3="0.0000"
                        z3="2.1450"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-3.4220"
                        y3="-2.1450"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.4220"
                        y3="0.0000"
                        z3="-2.1450"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-3.4220"
                        y3="2.1450"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.5167"
                        y3="1.3473"
                        z3="3.4922"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.5167"
                        y3="-1.3473"
                        z3="-3.4922"/>
                  <atom elementType="O"
                        id="a35"
                        x3="-1.5167"
                        y3="3.4922"
                        z3="1.3473"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-1.5167"
                        y3="-3.4922"
                        z3="-1.3473"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-1.5167"
                        y3="-3.4922"
                        z3="1.3473"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-1.5167"
                        y3="3.4922"
                        z3="-1.3473"/>
                  <atom elementType="O"
                        id="a39"
                        x3="1.5167"
                        y3="-1.3473"
                        z3="3.4922"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.5167"
                        y3="1.3473"
                        z3="-3.4922"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-0.2598"
                        y3="0.0000"
                        z3="5.5545"/>
                  <atom elementType="O"
                        id="a42"
                        x3="3.9276"
                        y3="-2.9610"
                        z3="-2.5935"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.2598"
                        y3="0.0000"
                        z3="-5.5545"/>
                  <atom elementType="O"
                        id="a44"
                        x3="0.2598"
                        y3="5.5545"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a45"
                        x3="3.9276"
                        y3="-2.9610"
                        z3="2.5935"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.9276"
                        y3="2.9610"
                        z3="-2.5935"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-3.9276"
                        y3="2.5935"
                        z3="-2.9610"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-3.9276"
                        y3="-2.5935"
                        z3="2.9610"/>
                  <atom elementType="O"
                        id="a49"
                        x3="-3.9276"
                        y3="-2.5935"
                        z3="-2.9610"/>
                  <atom elementType="O"
                        id="a50"
                        x3="-3.9276"
                        y3="2.5935"
                        z3="2.9610"/>
                  <atom elementType="O"
                        id="a51"
                        x3="3.9276"
                        y3="2.9610"
                        z3="2.5935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a4 a44" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a45" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
               </bondArray>
               <formula concise="Mo11O39P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1710.2903609999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.119,0,3.5703;;.119,0,-3.5703;-.119,3.5703,0;2.5246,-1.701,1.8693;2.5246,1.701,-1.8693;-2.5246,1.8693,-1.701;-2.5246,-1.8693,1.701;-2.5246,-1.8693,-1.701;-2.5246,1.8693,1.701;2.5246,1.701,1.8693;2.5246,-1.701,-1.8693;1.0161,0,1.437;-1.0161,-1.437,0;1.0161,0,-1.437;-1.0161,1.437,0;-3.0017,0,1.6218;3.0017,-1.6218,0;-3.0017,0,-1.6218;3.0017,1.6218,0;1.1468,-2.9334,-1.3116;1.1468,2.9334,1.3116;-1.1468,-1.3116,-2.9334;-1.1468,1.3116,2.9334;-1.1468,1.3116,-2.9334;-1.1468,-1.3116,2.9334;1.1468,2.9334,-1.3116;1.1468,-2.9334,1.3116;3.422,0,2.145;-3.422,-2.145,0;3.422,0,-2.145;-3.422,2.145,0;1.5167,1.3473,3.4922;1.5167,-1.3473,-3.4922;-1.5167,3.4922,1.3473;-1.5167,-3.4922,-1.3473;-1.5167,-3.4922,1.3473;-1.5167,3.4922,-1.3473;1.5167,-1.3473,3.4922;1.5167,1.3473,-3.4922;-.2598,0,5.5545;3.9276,-2.961,-2.5935;-.2598,0,-5.5545;.2598,5.5545,0;3.9276,-2.961,2.5935;3.9276,2.961,-2.5935;-3.9276,2.5935,-2.961;-3.9276,-2.5935,2.961;-3.9276,-2.5935,-2.961;-3.9276,2.5935,2.961;3.9276,2.961,2.5935;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2706" startLine="2704">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2710" startLine="2708">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2719" startLine="2712">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Mo" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Mo</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb12-2023 13:10:39</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 cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="P" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.P</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Feb12-2023 13:10:38</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">Phosphorus</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="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">Feb12-2023 13:10:40</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>
            </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">-15.55206619</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.34060945</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">0.10284642</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">0.34060945</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10284642</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18046089</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">0.05269705</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.118696"
                                 y3="-0.021788"
                                 z3="3.552056"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.020667"
                                 y3="-0.049878"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.118696"
                                 y3="-0.021788"
                                 z3="-3.552056"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.113912"
                                 y3="3.562233"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.547713"
                                 y3="-1.7075"
                                 z3="1.857215"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.511294"
                                 y3="1.698562"
                                 z3="-1.862348"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.508257"
                                 y3="1.85802"
                                 z3="-1.700077"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.544707"
                                 y3="-1.893881"
                                 z3="1.696301"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.544707"
                                 y3="-1.893881"
                                 z3="-1.696301"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.508257"
                                 y3="1.85802"
                                 z3="1.700077"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.511294"
                                 y3="1.698562"
                                 z3="1.862348"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.547713"
                                 y3="-1.7075"
                                 z3="-1.857215"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.982924"
                                 y3="-0.016918"
                                 z3="1.373379"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.001594"
                                 y3="-1.386712"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.982924"
                                 y3="-0.016918"
                                 z3="-1.373379"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.96583"
                                 y3="1.379162"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.982965"
                                 y3="0.020627"
                                 z3="1.614872"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.06295"
                                 y3="-1.602012"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.982965"
                                 y3="0.020627"
                                 z3="-1.614872"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.990108"
                                 y3="1.624528"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.259989"
                                 y3="-2.905188"
                                 z3="-1.370308"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.134581"
                                 y3="2.927568"
                                 z3="1.307595"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.140131"
                                 y3="-1.318925"
                                 z3="-2.929546"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.137954"
                                 y3="1.3051"
                                 z3="2.925381"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.137954"
                                 y3="1.3051"
                                 z3="-2.925381"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.140131"
                                 y3="-1.318925"
                                 z3="2.929546"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.134581"
                                 y3="2.927568"
                                 z3="-1.307595"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.259989"
                                 y3="-2.905188"
                                 z3="1.370308"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.421757"
                                 y3="0.041726"
                                 z3="2.13762"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.472444"
                                 y3="-2.112834"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.421757"
                                 y3="0.041726"
                                 z3="-2.13762"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.39867"
                                 y3="2.144613"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.500267"
                                 y3="1.34734"
                                 z3="3.472389"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.526295"
                                 y3="-1.330107"
                                 z3="-3.49046"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.500628"
                                 y3="3.483463"
                                 z3="1.344878"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.697171"
                                 y3="-3.50893"
                                 z3="-1.441379"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.697171"
                                 y3="-3.50893"
                                 z3="1.441379"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.500628"
                                 y3="3.483463"
                                 z3="-1.344878"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.526295"
                                 y3="-1.330107"
                                 z3="3.49046"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.500267"
                                 y3="1.34734"
                                 z3="-3.472389"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.227906"
                                 y3="-0.01335"
                                 z3="5.393966"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.89234"
                                 y3="-2.829675"
                                 z3="-2.569339"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.227906"
                                 y3="-0.01335"
                                 z3="-5.393966"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.229777"
                                 y3="5.400499"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.89234"
                                 y3="-2.829675"
                                 z3="2.569339"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.797261"
                                 y3="2.881071"
                                 z3="-2.537095"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.807343"
                                 y3="2.542356"
                                 z3="-2.861882"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.871343"
                                 y3="-2.476957"
                                 z3="2.916769"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.871343"
                                 y3="-2.476957"
                                 z3="-2.916769"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.807343"
                                 y3="2.542356"
                                 z3="2.861882"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.797261"
                                 y3="2.881071"
                                 z3="2.537095"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1187,-.0218,3.5521;-.0207,-.0499,0;.1187,-.0218,-3.5521;-.1139,3.5622,0;2.5477,-1.7075,1.8572;2.5113,1.6986,-1.8623;-2.5083,1.858,-1.7001;-2.5447,-1.8939,1.6963;-2.5447,-1.8939,-1.6963;-2.5083,1.858,1.7001;2.5113,1.6986,1.8623;2.5477,-1.7075,-1.8572;.9829,-.0169,1.3734;-1.0016,-1.3867,0;.9829,-.0169,-1.3734;-.9658,1.3792,0;-2.983,.0206,1.6149;3.0629,-1.602,0;-2.983,.0206,-1.6149;2.9901,1.6245,0;1.26,-2.9052,-1.3703;1.1346,2.9276,1.3076;-1.1401,-1.3189,-2.9295;-1.138,1.3051,2.9254;-1.138,1.3051,-2.9254;-1.1401,-1.3189,2.9295;1.1346,2.9276,-1.3076;1.26,-2.9052,1.3703;3.4218,.0417,2.1376;-3.4724,-2.1128,0;3.4218,.0417,-2.1376;-3.3987,2.1446,0;1.5003,1.3473,3.4724;1.5263,-1.3301,-3.4905;-1.5006,3.4835,1.3449;-1.6972,-3.5089,-1.4414;-1.6972,-3.5089,1.4414;-1.5006,3.4835,-1.3449;1.5263,-1.3301,3.4905;1.5003,1.3473,-3.4724;-.2279,-.0134,5.394;3.8923,-2.8297,-2.5693;-.2279,-.0134,-5.394;.2298,5.4005,0;3.8923,-2.8297,2.5693;3.7973,2.8811,-2.5371;-3.8073,2.5424,-2.8619;-3.8713,-2.477,2.9168;-3.8713,-2.477,-2.9168;-3.8073,2.5424,2.8619;3.7973,2.8811,2.5371;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-15.95844656</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25008426</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">0.07504934</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">0.25008426</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07504934</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30002418</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">0.08967733</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.113457"
                                 y3="-0.033481"
                                 z3="3.550508"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.045321"
                                 y3="-0.086439"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.113457"
                                 y3="-0.033481"
                                 z3="-3.550508"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.122665"
                                 y3="3.561948"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.526081"
                                 y3="-1.759537"
                                 z3="1.84475"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.502653"
                                 y3="1.677469"
                                 z3="-1.868176"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.505793"
                                 y3="1.846122"
                                 z3="-1.702029"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.530738"
                                 y3="-1.959278"
                                 z3="1.680516"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.530738"
                                 y3="-1.959278"
                                 z3="-1.680516"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.505793"
                                 y3="1.846122"
                                 z3="1.702029"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.502653"
                                 y3="1.677469"
                                 z3="1.868176"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.526081"
                                 y3="-1.759537"
                                 z3="-1.84475"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.877034"
                                 y3="-0.039937"
                                 z3="1.242413"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.906647"
                                 y3="-1.212406"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.877034"
                                 y3="-0.039937"
                                 z3="-1.242413"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.876053"
                                 y3="1.253905"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.961885"
                                 y3="0.055929"
                                 z3="1.600777"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.122301"
                                 y3="-1.605052"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.961885"
                                 y3="0.055929"
                                 z3="-1.600777"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.971773"
                                 y3="1.604647"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.34416"
                                 y3="-2.857723"
                                 z3="-1.473092"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.113771"
                                 y3="2.92297"
                                 z3="1.307081"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.111324"
                                 y3="-1.303875"
                                 z3="-2.929368"/>
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                                 x3="-1.133896"
                                 y3="1.327998"
                                 z3="2.93054"/>
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                                 x3="-1.133896"
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                                 y3="2.92297"
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                                 y3="-2.857723"
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                                 x3="3.39894"
                                 y3="0.08001"
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                                 x3="-3.513778"
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                                 x3="-1.787715"
                                 y3="-3.437328"
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                                 x3="-1.498471"
                                 y3="3.488496"
                                 z3="-1.338301"/>
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                                 x3="1.514415"
                                 y3="-1.292804"
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                                 x3="1.487097"
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                                 y3="-0.012894"
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                                 x3="3.712099"
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                                 x3="-0.168453"
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                                 z3="-5.098517"/>
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                                 x3="-3.597327"
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                                 x3="-3.640081"
                                 y3="-2.322271"
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                                 x3="-3.640081"
                                 y3="-2.322271"
                                 z3="-2.818391"/>
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                                 id="a50"
                                 x3="-3.597327"
                                 y3="2.440755"
                                 z3="2.663937"/>
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                                 id="a51"
                                 x3="3.576257"
                                 y3="2.681897"
                                 z3="2.421915"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-15.82429492</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.43109838</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">0.14298834</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">0.43109838</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14298834</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29997021</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">
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                        <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>
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                                 id="a1"
                                 x3="0.126103"
                                 y3="-0.030791"
                                 z3="3.560112"/>
                           <atom elementType="P"
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                                 y3="-0.068873"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.126103"
                                 y3="-0.030791"
                                 z3="-3.560112"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.121773"
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                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.550643"
                                 y3="-1.746179"
                                 z3="1.853896"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.52241"
                                 y3="1.689146"
                                 z3="-1.881711"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.505673"
                                 y3="1.851979"
                                 z3="-1.703992"/>
                           <atom elementType="Mo"
                                 id="a8"
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                                 y3="-1.97693"
                                 z3="1.690904"/>
                           <atom elementType="Mo"
                                 id="a9"
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                                 z3="-1.690904"/>
                           <atom elementType="Mo"
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                                 z3="1.703992"/>
                           <atom elementType="Mo"
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                                 x3="2.52241"
                                 y3="1.689146"
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                           <atom elementType="Mo"
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                                 x3="-3.794655"
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                                 id="a51"
                                 x3="3.787116"
                                 y3="2.87191"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1261,-.0308,3.5601;-.0271,-.0689,0;.1261,-.0308,-3.5601;-.1218,3.5765,0;2.5506,-1.7462,1.8539;2.5224,1.6891,-1.8817;-2.5057,1.852,-1.704;-2.572,-1.9769,1.6909;-2.572,-1.9769,-1.6909;-2.5057,1.852,1.704;2.5224,1.6891,1.8817;2.5506,-1.7462,-1.8539;.9254,-.0279,1.2877;-.9969,-1.324,0;.9254,-.0279,-1.2877;-.892,1.2997,0;-2.9729,.0271,1.6103;3.1454,-1.5915,0;-2.9729,.0271,-1.6103;2.9929,1.6175,0;1.2735,-2.9394,-1.4419;1.1269,2.9361,1.3184;-1.1364,-1.3234,-2.9317;-1.1252,1.3319,2.9421;-1.1252,1.3319,-2.9421;-1.1364,-1.3234,2.9317;1.1269,2.9361,-1.3184;1.2735,-2.9394,1.4419;3.4309,.0636,2.1531;-3.5548,-2.1073,0;3.4309,.0636,-2.1531;-3.3996,2.1605,0;1.5006,1.3679,3.4884;1.5478,-1.3038,-3.525;-1.5053,3.5021,1.3462;-1.7739,-3.5863,-1.5051;-1.7739,-3.5863,1.5051;-1.5053,3.5021,-1.3462;1.5478,-1.3038,3.525;1.5006,1.3679,-3.4884;-.2135,-.0164,5.3776;3.8933,-2.7582,-2.6028;-.2135,-.0164,-5.3776;.2138,5.4004,0;3.8933,-2.7582,2.6028;3.7871,2.8719,-2.5343;-3.7947,2.5434,-2.8402;-3.8356,-2.395,2.9552;-3.8356,-2.395,-2.9552;-3.7947,2.5434,2.8402;3.7871,2.8719,2.5343;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.08690492</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15970039</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">0.05360419</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">0.15970039</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05360419</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07045626</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">0.01883839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.121316"
                                 y3="-0.034093"
                                 z3="3.559485"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.030764"
                                 y3="-0.071196"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.121316"
                                 y3="-0.034093"
                                 z3="-3.559485"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.12135"
                                 y3="3.575343"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.547702"
                                 y3="-1.754675"
                                 z3="1.85036"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.520044"
                                 y3="1.689172"
                                 z3="-1.880256"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.50893"
                                 y3="1.84958"
                                 z3="-1.705655"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.562042"
                                 y3="-1.973508"
                                 z3="1.689868"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.562042"
                                 y3="-1.973508"
                                 z3="-1.689868"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.50893"
                                 y3="1.84958"
                                 z3="1.705655"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.520044"
                                 y3="1.689172"
                                 z3="1.880256"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.547702"
                                 y3="-1.754675"
                                 z3="-1.85036"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.914702"
                                 y3="-0.031277"
                                 z3="1.277589"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.975014"
                                 y3="-1.299731"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.914702"
                                 y3="-0.031277"
                                 z3="-1.277589"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.888715"
                                 y3="1.288911"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.971653"
                                 y3="0.040603"
                                 z3="1.609715"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.143091"
                                 y3="-1.599187"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.971653"
                                 y3="0.040603"
                                 z3="-1.609715"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.989661"
                                 y3="1.617961"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.298056"
                                 y3="-2.926777"
                                 z3="-1.446444"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.123854"
                                 y3="2.9362"
                                 z3="1.315484"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.129525"
                                 y3="-1.31745"
                                 z3="-2.932725"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.129959"
                                 y3="1.330079"
                                 z3="2.941759"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.129959"
                                 y3="1.330079"
                                 z3="-2.941759"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.129525"
                                 y3="-1.31745"
                                 z3="2.932725"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.123854"
                                 y3="2.9362"
                                 z3="-1.315484"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.298056"
                                 y3="-2.926777"
                                 z3="1.446444"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.425225"
                                 y3="0.071005"
                                 z3="2.150863"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.54185"
                                 y3="-2.104432"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.425225"
                                 y3="0.071005"
                                 z3="-2.150863"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.400481"
                                 y3="2.158773"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.497599"
                                 y3="1.3667"
                                 z3="3.484187"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.539186"
                                 y3="-1.303377"
                                 z3="-3.523836"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.503754"
                                 y3="3.500323"
                                 z3="1.344488"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.776665"
                                 y3="-3.547807"
                                 z3="-1.511692"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.776665"
                                 y3="-3.547807"
                                 z3="1.511692"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.503754"
                                 y3="3.500323"
                                 z3="-1.344488"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.539186"
                                 y3="-1.303377"
                                 z3="3.523836"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.497599"
                                 y3="1.3667"
                                 z3="-3.484187"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.205792"
                                 y3="-0.018103"
                                 z3="5.310599"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.850414"
                                 y3="-2.733811"
                                 z3="-2.579022"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.205792"
                                 y3="-0.018103"
                                 z3="-5.310599"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.203369"
                                 y3="5.329989"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.850414"
                                 y3="-2.733811"
                                 z3="2.579022"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.73665"
                                 y3="2.830293"
                                 z3="-2.508614"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.750026"
                                 y3="2.517628"
                                 z3="-2.80038"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.795801"
                                 y3="-2.376505"
                                 z3="2.911633"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.795801"
                                 y3="-2.376505"
                                 z3="-2.911633"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.750026"
                                 y3="2.517628"
                                 z3="2.80038"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.73665"
                                 y3="2.830293"
                                 z3="2.508614"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1213,-.0341,3.5595;-.0308,-.0712,0;.1213,-.0341,-3.5595;-.1213,3.5753,0;2.5477,-1.7547,1.8504;2.52,1.6892,-1.8803;-2.5089,1.8496,-1.7057;-2.562,-1.9735,1.6899;-2.562,-1.9735,-1.6899;-2.5089,1.8496,1.7057;2.52,1.6892,1.8803;2.5477,-1.7547,-1.8504;.9147,-.0313,1.2776;-.975,-1.2997,0;.9147,-.0313,-1.2776;-.8887,1.2889,0;-2.9717,.0406,1.6097;3.1431,-1.5992,0;-2.9717,.0406,-1.6097;2.9897,1.618,0;1.2981,-2.9268,-1.4464;1.1239,2.9362,1.3155;-1.1295,-1.3175,-2.9327;-1.13,1.3301,2.9418;-1.13,1.3301,-2.9418;-1.1295,-1.3175,2.9327;1.1239,2.9362,-1.3155;1.2981,-2.9268,1.4464;3.4252,.071,2.1509;-3.5419,-2.1044,0;3.4252,.071,-2.1509;-3.4005,2.1588,0;1.4976,1.3667,3.4842;1.5392,-1.3034,-3.5238;-1.5038,3.5003,1.3445;-1.7767,-3.5478,-1.5117;-1.7767,-3.5478,1.5117;-1.5038,3.5003,-1.3445;1.5392,-1.3034,3.5238;1.4976,1.3667,-3.4842;-.2058,-.0181,5.3106;3.8504,-2.7338,-2.579;-.2058,-.0181,-5.3106;.2034,5.33,0;3.8504,-2.7338,2.579;3.7367,2.8303,-2.5086;-3.75,2.5176,-2.8004;-3.7958,-2.3765,2.9116;-3.7958,-2.3765,-2.9116;-3.75,2.5176,2.8004;3.7367,2.8303,2.5086;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.15761927</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09190904</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">0.02709756</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">0.09190904</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02709756</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05150552</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">0.01320650</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.117051"
                                 y3="-0.039559"
                                 z3="3.564825"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.032821"
                                 y3="-0.068684"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.117051"
                                 y3="-0.039559"
                                 z3="-3.564825"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.120126"
                                 y3="3.581074"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.549944"
                                 y3="-1.772242"
                                 z3="1.846533"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.523104"
                                 y3="1.692453"
                                 z3="-1.886353"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.515217"
                                 y3="1.848506"
                                 z3="-1.711273"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.560783"
                                 y3="-1.982881"
                                 z3="1.68882"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.560783"
                                 y3="-1.982881"
                                 z3="-1.68882"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.515217"
                                 y3="1.848506"
                                 z3="1.711273"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.523104"
                                 y3="1.692453"
                                 z3="1.886353"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.549944"
                                 y3="-1.772242"
                                 z3="-1.846533"/>
                           <atom elementType="O"
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                                 x3="0.907146"
                                 y3="-0.036673"
                                 z3="1.270184"/>
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                                 z3="0.0000"/>
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                                 y3="-0.036673"
                                 z3="-1.270184"/>
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                                 x3="-0.884226"
                                 y3="1.28082"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.975659"
                                 y3="0.052632"
                                 z3="1.610752"/>
                           <atom elementType="O"
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                                 x3="3.155005"
                                 y3="-1.597172"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.975659"
                                 y3="0.052632"
                                 z3="-1.610752"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.984006"
                                 y3="1.627062"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.320054"
                                 y3="-2.944475"
                                 z3="-1.449938"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.122935"
                                 y3="2.940847"
                                 z3="1.314639"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.129985"
                                 y3="-1.310822"
                                 z3="-2.932693"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.130859"
                                 y3="1.335063"
                                 z3="2.947992"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.130859"
                                 y3="1.335063"
                                 z3="-2.947992"/>
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                                 x3="-1.129985"
                                 y3="-1.310822"
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                                 x3="1.320054"
                                 y3="-2.944475"
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                                 id="a29"
                                 x3="3.422474"
                                 y3="0.077601"
                                 z3="2.15578"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.545146"
                                 y3="-2.091738"
                                 z3="0.0000"/>
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                                 id="a31"
                                 x3="3.422474"
                                 y3="0.077601"
                                 z3="-2.15578"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.400061"
                                 y3="2.173758"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.490649"
                                 y3="1.372978"
                                 z3="3.485217"/>
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                                 id="a34"
                                 x3="1.546383"
                                 y3="-1.295216"
                                 z3="-3.529208"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.503408"
                                 y3="3.503742"
                                 z3="1.343595"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.777543"
                                 y3="-3.538388"
                                 z3="-1.515584"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.777543"
                                 y3="-3.538388"
                                 z3="1.515584"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.503408"
                                 y3="3.503742"
                                 z3="-1.343595"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.546383"
                                 y3="-1.295216"
                                 z3="3.529208"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.490649"
                                 y3="1.372978"
                                 z3="-3.485217"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.207359"
                                 y3="-0.021589"
                                 z3="5.262812"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.835382"
                                 y3="-2.718445"
                                 z3="-2.560667"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.207359"
                                 y3="-0.021589"
                                 z3="-5.262812"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.2030"
                                 y3="5.278483"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.835382"
                                 y3="-2.718445"
                                 z3="2.560667"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.698249"
                                 y3="2.808806"
                                 z3="-2.487837"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.717537"
                                 y3="2.499075"
                                 z3="-2.77475"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.786044"
                                 y3="-2.357885"
                                 z3="2.878066"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.786044"
                                 y3="-2.357885"
                                 z3="-2.878066"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.717537"
                                 y3="2.499075"
                                 z3="2.77475"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.698249"
                                 y3="2.808806"
                                 z3="2.487837"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.17341869</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03346447</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">0.00985224</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">0.03346447</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00985224</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01782828</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">0.00535339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.115492"
                                 y3="-0.042367"
                                 z3="3.568198"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.033338"
                                 y3="-0.066453"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.115492"
                                 y3="-0.042367"
                                 z3="-3.568198"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.118867"
                                 y3="3.585136"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.551389"
                                 y3="-1.781922"
                                 z3="1.844116"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.526116"
                                 y3="1.694371"
                                 z3="-1.890436"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.517931"
                                 y3="1.847521"
                                 z3="-1.714881"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.561594"
                                 y3="-1.990951"
                                 z3="1.688847"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.561594"
                                 y3="-1.990951"
                                 z3="-1.688847"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.517931"
                                 y3="1.847521"
                                 z3="1.714881"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.526116"
                                 y3="1.694371"
                                 z3="1.890436"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.551389"
                                 y3="-1.781922"
                                 z3="-1.844116"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.906175"
                                 y3="-0.03972"
                                 z3="1.269536"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.956608"
                                 y3="-1.289815"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.906175"
                                 y3="-0.03972"
                                 z3="-1.269536"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.882735"
                                 y3="1.279684"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.978156"
                                 y3="0.053693"
                                 z3="1.612021"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.161508"
                                 y3="-1.591888"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.978156"
                                 y3="0.053693"
                                 z3="-1.612021"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.981892"
                                 y3="1.633332"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.325894"
                                 y3="-2.962303"
                                 z3="-1.45133"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.124045"
                                 y3="2.944028"
                                 z3="1.315397"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.133705"
                                 y3="-1.310596"
                                 z3="-2.933483"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.128723"
                                 y3="1.339635"
                                 z3="2.952421"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.128723"
                                 y3="1.339635"
                                 z3="-2.952421"/>
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                                 id="a26"
                                 x3="-1.133705"
                                 y3="-1.310596"
                                 z3="2.933483"/>
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                                 id="a27"
                                 x3="1.124045"
                                 y3="2.944028"
                                 z3="-1.315397"/>
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                                 id="a28"
                                 x3="1.325894"
                                 y3="-2.962303"
                                 z3="1.45133"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.421639"
                                 y3="0.077321"
                                 z3="2.158827"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.547192"
                                 y3="-2.08722"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.421639"
                                 y3="0.077321"
                                 z3="-2.158827"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.398161"
                                 y3="2.183594"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.486391"
                                 y3="1.377323"
                                 z3="3.486529"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.55441"
                                 y3="-1.290751"
                                 z3="-3.530611"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.503548"
                                 y3="3.505519"
                                 z3="1.343743"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.780345"
                                 y3="-3.549774"
                                 z3="-1.519072"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.780345"
                                 y3="-3.549774"
                                 z3="1.519072"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.503548"
                                 y3="3.505519"
                                 z3="-1.343743"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.55441"
                                 y3="-1.290751"
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                                 id="a40"
                                 x3="1.486391"
                                 y3="1.377323"
                                 z3="-3.486529"/>
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                                 id="a41"
                                 x3="-0.214202"
                                 y3="-0.02339"
                                 z3="5.274197"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.847266"
                                 y3="-2.72291"
                                 z3="-2.558201"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.214202"
                                 y3="-0.02339"
                                 z3="-5.274197"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.210671"
                                 y3="5.292043"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.847266"
                                 y3="-2.72291"
                                 z3="2.558201"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.705389"
                                 y3="2.821506"
                                 z3="-2.491002"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.72523"
                                 y3="2.502651"
                                 z3="-2.785096"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.799786"
                                 y3="-2.355675"
                                 z3="2.874366"/>
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                                 id="a49"
                                 x3="-3.799786"
                                 y3="-2.355675"
                                 z3="-2.874366"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.72523"
                                 y3="2.502651"
                                 z3="2.785096"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.705389"
                                 y3="2.821506"
                                 z3="2.491002"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.17795817</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03329048</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">0.00778823</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">0.03329048</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00778823</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05876322</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">0.01536063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.108066"
                                 y3="-0.048738"
                                 z3="3.578667"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.036701"
                                 y3="-0.059634"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.108066"
                                 y3="-0.048738"
                                 z3="-3.578667"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.113259"
                                 y3="3.600083"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.552728"
                                 y3="-1.816926"
                                 z3="1.834267"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.537852"
                                 y3="1.703557"
                                 z3="-1.901427"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.529088"
                                 y3="1.843102"
                                 z3="-1.728344"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.558573"
                                 y3="-2.018038"
                                 z3="1.690421"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.558573"
                                 y3="-2.018038"
                                 z3="-1.690421"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.529088"
                                 y3="1.843102"
                                 z3="1.728344"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.537852"
                                 y3="1.703557"
                                 z3="1.901427"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.552728"
                                 y3="-1.816926"
                                 z3="-1.834267"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.901318"
                                 y3="-0.048992"
                                 z3="1.267236"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.947595"
                                 y3="-1.302779"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.901318"
                                 y3="-0.048992"
                                 z3="-1.267236"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.879199"
                                 y3="1.276183"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.985821"
                                 y3="0.061417"
                                 z3="1.617054"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.175967"
                                 y3="-1.575327"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.985821"
                                 y3="0.061417"
                                 z3="-1.617054"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="2.9774"
                                 y3="1.656722"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.346159"
                                 y3="-3.021067"
                                 z3="-1.459399"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.128491"
                                 y3="2.95691"
                                 z3="1.316046"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.14509"
                                 y3="-1.307057"
                                 z3="-2.938256"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.122373"
                                 y3="1.35688"
                                 z3="2.965588"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.122373"
                                 y3="1.35688"
                                 z3="-2.965588"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.14509"
                                 y3="-1.307057"
                                 z3="2.938256"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.128491"
                                 y3="2.95691"
                                 z3="-1.316046"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.346159"
                                 y3="-3.021067"
                                 z3="1.459399"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.416038"
                                 y3="0.080516"
                                 z3="2.164476"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.542073"
                                 y3="-2.079476"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.416038"
                                 y3="0.080516"
                                 z3="-2.164476"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.391189"
                                 y3="2.212755"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.473307"
                                 y3="1.392746"
                                 z3="3.486366"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.574808"
                                 y3="-1.275956"
                                 z3="-3.531309"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.502191"
                                 y3="3.509287"
                                 z3="1.343062"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.787945"
                                 y3="-3.583135"
                                 z3="-1.538989"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.787945"
                                 y3="-3.583135"
                                 z3="1.538989"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.502191"
                                 y3="3.509287"
                                 z3="-1.343062"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.574808"
                                 y3="-1.275956"
                                 z3="3.531309"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.473307"
                                 y3="1.392746"
                                 z3="-3.486366"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.231569"
                                 y3="-0.024263"
                                 z3="5.290985"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.874283"
                                 y3="-2.733419"
                                 z3="-2.541919"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.231569"
                                 y3="-0.024263"
                                 z3="-5.290985"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.23029"
                                 y3="5.316436"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.874283"
                                 y3="-2.733419"
                                 z3="2.541919"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.717107"
                                 y3="2.849942"
                                 z3="-2.494853"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.737603"
                                 y3="2.507407"
                                 z3="-2.80815"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.837152"
                                 y3="-2.344239"
                                 z3="2.848486"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.837152"
                                 y3="-2.344239"
                                 z3="-2.848486"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.737603"
                                 y3="2.507407"
                                 z3="2.80815"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.717107"
                                 y3="2.849942"
                                 z3="2.494853"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1081,-.0487,3.5787;-.0367,-.0596,0;.1081,-.0487,-3.5787;-.1133,3.6001,0;2.5527,-1.8169,1.8343;2.5379,1.7036,-1.9014;-2.5291,1.8431,-1.7283;-2.5586,-2.018,1.6904;-2.5586,-2.018,-1.6904;-2.5291,1.8431,1.7283;2.5379,1.7036,1.9014;2.5527,-1.8169,-1.8343;.9013,-.049,1.2672;-.9476,-1.3028,0;.9013,-.049,-1.2672;-.8792,1.2762,0;-2.9858,.0614,1.6171;3.176,-1.5753,0;-2.9858,.0614,-1.6171;2.9774,1.6567,0;1.3462,-3.0211,-1.4594;1.1285,2.9569,1.316;-1.1451,-1.3071,-2.9383;-1.1224,1.3569,2.9656;-1.1224,1.3569,-2.9656;-1.1451,-1.3071,2.9383;1.1285,2.9569,-1.316;1.3462,-3.0211,1.4594;3.416,.0805,2.1645;-3.5421,-2.0795,0;3.416,.0805,-2.1645;-3.3912,2.2128,0;1.4733,1.3927,3.4864;1.5748,-1.276,-3.5313;-1.5022,3.5093,1.3431;-1.7879,-3.5831,-1.539;-1.7879,-3.5831,1.539;-1.5022,3.5093,-1.3431;1.5748,-1.276,3.5313;1.4733,1.3927,-3.4864;-.2316,-.0243,5.291;3.8743,-2.7334,-2.5419;-.2316,-.0243,-5.291;.2303,5.3164,0;3.8743,-2.7334,2.5419;3.7171,2.8499,-2.4949;-3.7376,2.5074,-2.8081;-3.8372,-2.3442,2.8485;-3.8372,-2.3442,-2.8485;-3.7376,2.5074,2.8081;3.7171,2.8499,2.4949;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.18487425</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01492349</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">0.00504949</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">0.01492349</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00504949</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02239700</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">0.00631839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.103916"
                                 y3="-0.046107"
                                 z3="3.581778"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.039981"
                                 y3="-0.05837"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.103916"
                                 y3="-0.046107"
                                 z3="-3.581778"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.109678"
                                 y3="3.606682"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.548736"
                                 y3="-1.831436"
                                 z3="1.830822"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.544964"
                                 y3="1.709721"
                                 z3="-1.902494"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.535893"
                                 y3="1.840735"
                                 z3="-1.734269"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.550989"
                                 y3="-2.028938"
                                 z3="1.693402"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.550989"
                                 y3="-2.028938"
                                 z3="-1.693402"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.535893"
                                 y3="1.840735"
                                 z3="1.734269"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.544964"
                                 y3="1.709721"
                                 z3="1.902494"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.548736"
                                 y3="-1.831436"
                                 z3="-1.830822"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.898082"
                                 y3="-0.0514"
                                 z3="1.267514"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.946009"
                                 y3="-1.308664"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.898082"
                                 y3="-0.0514"
                                 z3="-1.267514"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.880672"
                                 y3="1.275328"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 x3="-2.989524"
                                 y3="0.065484"
                                 z3="1.619949"/>
                           <atom elementType="O"
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                                 x3="3.169895"
                                 y3="-1.576597"
                                 z3="0.0000"/>
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                                 y3="0.065484"
                                 z3="-1.619949"/>
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                                 x3="2.982399"
                                 y3="1.668259"
                                 z3="0.0000"/>
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                                 id="a21"
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                                 y3="-3.043464"
                                 z3="-1.467013"/>
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                                 id="a22"
                                 x3="1.132064"
                                 y3="2.96389"
                                 z3="1.315101"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.149748"
                                 y3="-1.304458"
                                 z3="-2.943882"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.121821"
                                 y3="1.364167"
                                 z3="2.968648"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.121821"
                                 y3="1.364167"
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                                 id="a26"
                                 x3="-1.149748"
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                                 id="a27"
                                 x3="1.132064"
                                 y3="2.96389"
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                                 id="a28"
                                 x3="1.349689"
                                 y3="-3.043464"
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                           <atom elementType="O"
                                 id="a29"
                                 x3="3.412448"
                                 y3="0.084041"
                                 z3="2.162486"/>
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                                 x3="-3.524813"
                                 y3="-2.087904"
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                                 x3="3.412448"
                                 y3="0.084041"
                                 z3="-2.162486"/>
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                                 x3="-3.389063"
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                                 y3="1.398181"
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                                 y3="-3.596258"
                                 z3="-1.556656"/>
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                                 id="a37"
                                 x3="-1.785911"
                                 y3="-3.596258"
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                                 id="a38"
                                 x3="-1.499951"
                                 y3="3.508091"
                                 z3="-1.341987"/>
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                                 id="a39"
                                 x3="1.57462"
                                 y3="-1.270784"
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                                 id="a40"
                                 x3="1.471371"
                                 y3="1.398181"
                                 z3="-3.482015"/>
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                                 id="a41"
                                 x3="-0.232632"
                                 y3="-0.0170"
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                                 id="a42"
                                 x3="3.877126"
                                 y3="-2.737328"
                                 z3="-2.535664"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.232632"
                                 y3="-0.0170"
                                 z3="-5.293497"/>
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                                 id="a44"
                                 x3="0.233257"
                                 y3="5.323741"
                                 z3="0.0000"/>
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                                 x3="3.877126"
                                 y3="-2.737328"
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                                 x3="3.723627"
                                 y3="2.856023"
                                 z3="-2.497433"/>
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                                 id="a47"
                                 x3="-3.741202"
                                 y3="2.509438"
                                 z3="-2.815026"/>
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                                 id="a48"
                                 x3="-3.847066"
                                 y3="-2.340973"
                                 z3="2.833991"/>
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                                 id="a49"
                                 x3="-3.847066"
                                 y3="-2.340973"
                                 z3="-2.833991"/>
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                                 id="a50"
                                 x3="-3.741202"
                                 y3="2.509438"
                                 z3="2.815026"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.723627"
                                 y3="2.856023"
                                 z3="2.497433"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1039,-.0461,3.5818;-.04,-.0584,0;.1039,-.0461,-3.5818;-.1097,3.6067,0;2.5487,-1.8314,1.8308;2.545,1.7097,-1.9025;-2.5359,1.8407,-1.7343;-2.551,-2.0289,1.6934;-2.551,-2.0289,-1.6934;-2.5359,1.8407,1.7343;2.545,1.7097,1.9025;2.5487,-1.8314,-1.8308;.8981,-.0514,1.2675;-.946,-1.3087,0;.8981,-.0514,-1.2675;-.8807,1.2753,0;-2.9895,.0655,1.6199;3.1699,-1.5766,0;-2.9895,.0655,-1.6199;2.9824,1.6683,0;1.3497,-3.0435,-1.467;1.1321,2.9639,1.3151;-1.1497,-1.3045,-2.9439;-1.1218,1.3642,2.9686;-1.1218,1.3642,-2.9686;-1.1497,-1.3045,2.9439;1.1321,2.9639,-1.3151;1.3497,-3.0435,1.467;3.4124,.084,2.1625;-3.5248,-2.0879,0;3.4124,.084,-2.1625;-3.3891,2.2191,0;1.4714,1.3982,3.482;1.5746,-1.2708,-3.5268;-1.5,3.5081,1.342;-1.7859,-3.5963,-1.5567;-1.7859,-3.5963,1.5567;-1.5,3.5081,-1.342;1.5746,-1.2708,3.5268;1.4714,1.3982,-3.482;-.2326,-.017,5.2935;3.8771,-2.7373,-2.5357;-.2326,-.017,-5.2935;.2333,5.3237,0;3.8771,-2.7373,2.5357;3.7236,2.856,-2.4974;-3.7412,2.5094,-2.815;-3.8471,-2.341,2.834;-3.8471,-2.341,-2.834;-3.7412,2.5094,2.815;3.7236,2.856,2.4974;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.18658235</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01330159</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">0.00388843</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">0.01330159</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00388843</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03703285</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">0.01005417</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.098299"
                                 y3="-0.03666"
                                 z3="3.583697"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.045885"
                                 y3="-0.058953"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.098299"
                                 y3="-0.03666"
                                 z3="-3.583697"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.103342"
                                 y3="3.615237"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.538927"
                                 y3="-1.848326"
                                 z3="1.828097"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.5570"
                                 y3="1.720612"
                                 z3="-1.900394"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.546975"
                                 y3="1.837681"
                                 z3="-1.741291"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.535098"
                                 y3="-2.042946"
                                 z3="1.700246"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.535098"
                                 y3="-2.042946"
                                 z3="-1.700246"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.546975"
                                 y3="1.837681"
                                 z3="1.741291"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.5570"
                                 y3="1.720612"
                                 z3="1.900394"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.538927"
                                 y3="-1.848326"
                                 z3="-1.828097"/>
                           <atom elementType="O"
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                                 y3="-0.053113"
                                 z3="1.268287"/>
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                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-2.996648"
                                 y3="0.070507"
                                 z3="1.624567"/>
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                                 z3="-1.624567"/>
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                                 y3="1.686433"
                                 z3="0.0000"/>
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                                 id="a21"
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                                 y3="-3.070076"
                                 z3="-1.479484"/>
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                                 id="a22"
                                 x3="1.139462"
                                 y3="2.974586"
                                 z3="1.3136"/>
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                                 id="a23"
                                 x3="-1.157014"
                                 y3="-1.300615"
                                 z3="-2.954668"/>
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                                 id="a24"
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                                 id="a25"
                                 x3="-1.124611"
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                                 id="a26"
                                 x3="-1.157014"
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                                 y3="-3.070076"
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                                 id="a29"
                                 x3="3.40801"
                                 y3="0.090931"
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                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.48778"
                                 y3="-2.109784"
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                                 id="a31"
                                 x3="3.40801"
                                 y3="0.090931"
                                 z3="-2.155406"/>
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                                 x3="-3.388144"
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                                 z3="0.0000"/>
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                                 id="a33"
                                 x3="1.473257"
                                 y3="1.402588"
                                 z3="3.472749"/>
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                                 x3="1.564249"
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                                 id="a35"
                                 x3="-1.494402"
                                 y3="3.503141"
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                                 id="a36"
                                 x3="-1.778022"
                                 y3="-3.614496"
                                 z3="-1.59059"/>
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                                 id="a37"
                                 x3="-1.778022"
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                                 z3="1.59059"/>
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                                 id="a38"
                                 x3="-1.494402"
                                 y3="3.503141"
                                 z3="-1.339923"/>
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                                 id="a39"
                                 x3="1.564249"
                                 y3="-1.266936"
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                                 id="a40"
                                 x3="1.473257"
                                 y3="1.402588"
                                 z3="-3.472749"/>
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                                 id="a41"
                                 x3="-0.225657"
                                 y3="0.000084"
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                                 id="a42"
                                 x3="3.874647"
                                 y3="-2.739343"
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                                 id="a43"
                                 x3="-0.225657"
                                 y3="0.000084"
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                                 id="a44"
                                 x3="0.230556"
                                 y3="5.332678"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.874647"
                                 y3="-2.739343"
                                 z3="2.532224"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.735923"
                                 y3="2.85894"
                                 z3="-2.505234"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.746075"
                                 y3="2.514604"
                                 z3="-2.821284"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.854617"
                                 y3="-2.337788"
                                 z3="2.815563"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.854617"
                                 y3="-2.337788"
                                 z3="-2.815563"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.746075"
                                 y3="2.514604"
                                 z3="2.821284"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.735923"
                                 y3="2.85894"
                                 z3="2.505234"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.0983,-.0367,3.5837;-.0459,-.059,0;.0983,-.0367,-3.5837;-.1033,3.6152,0;2.5389,-1.8483,1.8281;2.557,1.7206,-1.9004;-2.547,1.8377,-1.7413;-2.5351,-2.0429,1.7002;-2.5351,-2.0429,-1.7002;-2.547,1.8377,1.7413;2.557,1.7206,1.9004;2.5389,-1.8483,-1.8281;.8919,-.0531,1.2683;-.9504,-1.3151,0;.8919,-.0531,-1.2683;-.8853,1.2733,0;-2.9966,.0705,1.6246;3.1482,-1.589,0;-2.9966,.0705,-1.6246;2.9982,1.6864,0;1.3489,-3.0701,-1.4795;1.1395,2.9746,1.3136;-1.157,-1.3006,-2.9547;-1.1246,1.3709,2.97;-1.1246,1.3709,-2.97;-1.157,-1.3006,2.9547;1.1395,2.9746,-1.3136;1.3489,-3.0701,1.4795;3.408,.0909,2.1554;-3.4878,-2.1098,0;3.408,.0909,-2.1554;-3.3881,2.2215,0;1.4733,1.4026,3.4727;1.5642,-1.2669,-3.5152;-1.4944,3.5031,1.3399;-1.778,-3.6145,-1.5906;-1.778,-3.6145,1.5906;-1.4944,3.5031,-1.3399;1.5642,-1.2669,3.5152;1.4733,1.4026,-3.4727;-.2257,.0001,5.2948;3.8746,-2.7393,-2.5322;-.2257,.0001,-5.2948;.2306,5.3327,0;3.8746,-2.7393,2.5322;3.7359,2.8589,-2.5052;-3.7461,2.5146,-2.8213;-3.8546,-2.3378,2.8156;-3.8546,-2.3378,-2.8156;-3.7461,2.5146,2.8213;3.7359,2.8589,2.5052;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.18860107</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01377333</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">0.00351909</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">0.01377333</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00351909</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03848811</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">0.01093589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.095563"
                                 y3="-0.023559"
                                 z3="3.581229"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.052022"
                                 y3="-0.063426"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.095563"
                                 y3="-0.023559"
                                 z3="-3.581229"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.096469"
                                 y3="3.620849"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.527832"
                                 y3="-1.855883"
                                 z3="1.829981"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.568893"
                                 y3="1.732045"
                                 z3="-1.895359"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.557287"
                                 y3="1.836808"
                                 z3="-1.743642"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.518666"
                                 y3="-2.052351"
                                 z3="1.708804"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.518666"
                                 y3="-2.052351"
                                 z3="-1.708804"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.557287"
                                 y3="1.836808"
                                 z3="1.743642"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.568893"
                                 y3="1.732045"
                                 z3="1.895359"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.527832"
                                 y3="-1.855883"
                                 z3="-1.829981"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.883876"
                                 y3="-0.055213"
                                 z3="1.268011"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.967765"
                                 y3="-1.314668"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.883876"
                                 y3="-0.055213"
                                 z3="-1.268011"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.891219"
                                 y3="1.267964"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.008018"
                                 y3="0.073709"
                                 z3="1.629305"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.116687"
                                 y3="-1.608533"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.008018"
                                 y3="0.073709"
                                 z3="-1.629305"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.021227"
                                 y3="1.705671"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.348047"
                                 y3="-3.090084"
                                 z3="-1.490589"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.149489"
                                 y3="2.983385"
                                 z3="1.313723"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.166464"
                                 y3="-1.298514"
                                 z3="-2.965565"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.131833"
                                 y3="1.366712"
                                 z3="2.96803"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.131833"
                                 y3="1.366712"
                                 z3="-2.96803"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.166464"
                                 y3="-1.298514"
                                 z3="2.965565"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.149489"
                                 y3="2.983385"
                                 z3="-1.313723"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.348047"
                                 y3="-3.090084"
                                 z3="1.490589"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.407444"
                                 y3="0.098403"
                                 z3="2.144178"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.449292"
                                 y3="-2.134233"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.407444"
                                 y3="0.098403"
                                 z3="-2.144178"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.390613"
                                 y3="2.218605"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.478889"
                                 y3="1.399617"
                                 z3="3.46349"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.546145"
                                 y3="-1.270237"
                                 z3="-3.499486"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.485684"
                                 y3="3.495156"
                                 z3="1.33823"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.769604"
                                 y3="-3.62976"
                                 z3="-1.628214"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.769604"
                                 y3="-3.62976"
                                 z3="1.628214"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.485684"
                                 y3="3.495156"
                                 z3="-1.33823"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.546145"
                                 y3="-1.270237"
                                 z3="3.499486"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.478889"
                                 y3="1.399617"
                                 z3="-3.46349"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.20791"
                                 y3="0.018863"
                                 z3="5.294644"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.871259"
                                 y3="-2.729542"
                                 z3="-2.539949"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.20791"
                                 y3="0.018863"
                                 z3="-5.294644"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.219792"
                                 y3="5.339695"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.871259"
                                 y3="-2.729542"
                                 z3="2.539949"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.748622"
                                 y3="2.856118"
                                 z3="-2.520236"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.750176"
                                 y3="2.524126"
                                 z3="-2.821792"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.856005"
                                 y3="-2.333344"
                                 z3="2.806266"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.856005"
                                 y3="-2.333344"
                                 z3="-2.806266"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.750176"
                                 y3="2.524126"
                                 z3="2.821792"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.748622"
                                 y3="2.856118"
                                 z3="2.520236"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19041364</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01272287</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">0.00348157</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">0.01272287</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00348157</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02089423</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">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.096006"
                                 y3="-0.015926"
                                 z3="3.578197"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.056336"
                                 y3="-0.067747"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
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                                 y3="-0.015926"
                                 z3="-3.578197"/>
                           <atom elementType="Mo"
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                                 x3="-0.092716"
                                 y3="3.623125"
                                 z3="0.0000"/>
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                                 y3="-1.857309"
                                 z3="1.833389"/>
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                                 z3="-1.892654"/>
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                                 z3="-1.742453"/>
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                                 z3="-1.713756"/>
                           <atom elementType="Mo"
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                                 x3="-2.562985"
                                 y3="1.837249"
                                 z3="1.742453"/>
                           <atom elementType="Mo"
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                                 z3="1.892654"/>
                           <atom elementType="Mo"
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                                 x3="-1.478831"
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                                 y3="2.531871"
                                 z3="2.820321"/>
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                                 id="a51"
                                 x3="3.754444"
                                 y3="2.855198"
                                 z3="2.532362"/>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
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                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
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                           <bond atomRefs2="a4 a35" order="S"/>
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                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
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                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
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                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19140808</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01081001</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">0.00294104</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">0.01081001</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00294104</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01960977</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">0.00623339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.098116"
                                 y3="-0.009926"
                                 z3="3.575109"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.061279"
                                 y3="-0.071627"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.098116"
                                 y3="-0.009926"
                                 z3="-3.575109"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.091296"
                                 y3="3.624307"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.516872"
                                 y3="-1.857161"
                                 z3="1.837299"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.58176"
                                 y3="1.743489"
                                 z3="-1.891368"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.56677"
                                 y3="1.837967"
                                 z3="-1.739243"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.506077"
                                 y3="-2.060582"
                                 z3="1.716221"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.506077"
                                 y3="-2.060582"
                                 z3="-1.716221"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.56677"
                                 y3="1.837967"
                                 z3="1.739243"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.58176"
                                 y3="1.743489"
                                 z3="1.891368"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.516872"
                                 y3="-1.857161"
                                 z3="-1.837299"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.870292"
                                 y3="-0.068288"
                                 z3="1.266278"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.001831"
                                 y3="-1.307404"
                                 z3="0.0000"/>
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                                 id="a15"
                                 x3="0.870292"
                                 y3="-0.068288"
                                 z3="-1.266278"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.898875"
                                 y3="1.257178"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.028285"
                                 y3="0.079787"
                                 z3="1.637048"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.08757"
                                 y3="-1.613902"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.028285"
                                 y3="0.079787"
                                 z3="-1.637048"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.047168"
                                 y3="1.732898"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.370896"
                                 y3="-3.125941"
                                 z3="-1.496891"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.164663"
                                 y3="2.988054"
                                 z3="1.315197"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.180994"
                                 y3="-1.298133"
                                 z3="-2.971031"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.140794"
                                 y3="1.35076"
                                 z3="2.968858"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.140794"
                                 y3="1.35076"
                                 z3="-2.968858"/>
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                                 id="a26"
                                 x3="-1.180994"
                                 y3="-1.298133"
                                 z3="2.971031"/>
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                                 id="a27"
                                 x3="1.164663"
                                 y3="2.988054"
                                 z3="-1.315197"/>
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                                 id="a28"
                                 x3="1.370896"
                                 y3="-3.125941"
                                 z3="1.496891"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.409417"
                                 y3="0.104687"
                                 z3="2.128702"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.431066"
                                 y3="-2.14761"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.409417"
                                 y3="0.104687"
                                 z3="-2.128702"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.395022"
                                 y3="2.224165"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.481337"
                                 y3="1.388933"
                                 z3="3.458685"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.533355"
                                 y3="-1.284016"
                                 z3="-3.485583"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.472611"
                                 y3="3.485044"
                                 z3="1.338782"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.773187"
                                 y3="-3.648425"
                                 z3="-1.660373"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.773187"
                                 y3="-3.648425"
                                 z3="1.660373"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.472611"
                                 y3="3.485044"
                                 z3="-1.338782"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.533355"
                                 y3="-1.284016"
                                 z3="3.485583"/>
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                                 id="a40"
                                 x3="1.481337"
                                 y3="1.388933"
                                 z3="-3.458685"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.186541"
                                 y3="0.029848"
                                 z3="5.29297"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.883559"
                                 y3="-2.694349"
                                 z3="-2.550923"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.186541"
                                 y3="0.029848"
                                 z3="-5.29297"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.211297"
                                 y3="5.344727"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.883559"
                                 y3="-2.694349"
                                 z3="2.550923"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.756896"
                                 y3="2.857157"
                                 z3="-2.541808"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.751766"
                                 y3="2.538319"
                                 z3="-2.818274"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.8639"
                                 y3="-2.316173"
                                 z3="2.797491"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.8639"
                                 y3="-2.316173"
                                 z3="-2.797491"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.751766"
                                 y3="2.538319"
                                 z3="2.818274"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.756896"
                                 y3="2.857157"
                                 z3="2.541808"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19227159</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00816600</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">0.00216547</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">0.00816600</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00216547</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02052981</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">0.00571754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.100763"
                                 y3="-0.003765"
                                 z3="3.572201"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.067953"
                                 y3="-0.07398"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.100763"
                                 y3="-0.003765"
                                 z3="-3.572201"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.09306"
                                 y3="3.62477"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.509336"
                                 y3="-1.857128"
                                 z3="1.839162"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.587347"
                                 y3="1.745695"
                                 z3="-1.89069"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.568738"
                                 y3="1.838415"
                                 z3="-1.734683"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.501683"
                                 y3="-2.066138"
                                 z3="1.715288"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.501683"
                                 y3="-2.066138"
                                 z3="-1.715288"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.568738"
                                 y3="1.838415"
                                 z3="1.734683"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.587347"
                                 y3="1.745695"
                                 z3="1.89069"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.509336"
                                 y3="-1.857128"
                                 z3="-1.839162"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.862319"
                                 y3="-0.078961"
                                 z3="1.266291"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.013651"
                                 y3="-1.306604"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.862319"
                                 y3="-0.078961"
                                 z3="-1.266291"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.903293"
                                 y3="1.254914"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.03448"
                                 y3="0.084471"
                                 z3="1.640416"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.082456"
                                 y3="-1.599006"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.03448"
                                 y3="0.084471"
                                 z3="-1.640416"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.05693"
                                 y3="1.743644"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.386823"
                                 y3="-3.146471"
                                 z3="-1.493233"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.170789"
                                 y3="2.986126"
                                 z3="1.313592"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.183134"
                                 y3="-1.297525"
                                 z3="-2.966384"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.142484"
                                 y3="1.349645"
                                 z3="2.973478"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.142484"
                                 y3="1.349645"
                                 z3="-2.973478"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.183134"
                                 y3="-1.297525"
                                 z3="2.966384"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.170789"
                                 y3="2.986126"
                                 z3="-1.313592"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.386823"
                                 y3="-3.146471"
                                 z3="1.493233"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.40642"
                                 y3="0.105382"
                                 z3="2.12414"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.437807"
                                 y3="-2.147106"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.40642"
                                 y3="0.105382"
                                 z3="-2.12414"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.396443"
                                 y3="2.234444"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.479545"
                                 y3="1.386027"
                                 z3="3.459256"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.534781"
                                 y3="-1.291267"
                                 z3="-3.485771"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.467619"
                                 y3="3.484145"
                                 z3="1.340408"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.77578"
                                 y3="-3.657001"
                                 z3="-1.660543"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.77578"
                                 y3="-3.657001"
                                 z3="1.660543"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.467619"
                                 y3="3.484145"
                                 z3="-1.340408"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.534781"
                                 y3="-1.291267"
                                 z3="3.485771"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.479545"
                                 y3="1.386027"
                                 z3="-3.459256"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.187235"
                                 y3="0.026811"
                                 z3="5.289972"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.890975"
                                 y3="-2.677282"
                                 z3="-2.545268"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.187235"
                                 y3="0.026811"
                                 z3="-5.289972"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.216798"
                                 y3="5.343696"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.890975"
                                 y3="-2.677282"
                                 z3="2.545268"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.757596"
                                 y3="2.861576"
                                 z3="-2.546014"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.749464"
                                 y3="2.542521"
                                 z3="-2.816099"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.868492"
                                 y3="-2.31025"
                                 z3="2.788209"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.868492"
                                 y3="-2.31025"
                                 z3="-2.788209"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.749464"
                                 y3="2.542521"
                                 z3="2.816099"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.757596"
                                 y3="2.861576"
                                 z3="2.546014"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1008,-.0038,3.5722;-.068,-.074,0;.1008,-.0038,-3.5722;-.0931,3.6248,0;2.5093,-1.8571,1.8392;2.5873,1.7457,-1.8907;-2.5687,1.8384,-1.7347;-2.5017,-2.0661,1.7153;-2.5017,-2.0661,-1.7153;-2.5687,1.8384,1.7347;2.5873,1.7457,1.8907;2.5093,-1.8571,-1.8392;.8623,-.079,1.2663;-1.0137,-1.3066,0;.8623,-.079,-1.2663;-.9033,1.2549,0;-3.0345,.0845,1.6404;3.0825,-1.599,0;-3.0345,.0845,-1.6404;3.0569,1.7436,0;1.3868,-3.1465,-1.4932;1.1708,2.9861,1.3136;-1.1831,-1.2975,-2.9664;-1.1425,1.3496,2.9735;-1.1425,1.3496,-2.9735;-1.1831,-1.2975,2.9664;1.1708,2.9861,-1.3136;1.3868,-3.1465,1.4932;3.4064,.1054,2.1241;-3.4378,-2.1471,0;3.4064,.1054,-2.1241;-3.3964,2.2344,0;1.4795,1.386,3.4593;1.5348,-1.2913,-3.4858;-1.4676,3.4841,1.3404;-1.7758,-3.657,-1.6605;-1.7758,-3.657,1.6605;-1.4676,3.4841,-1.3404;1.5348,-1.2913,3.4858;1.4795,1.386,-3.4593;-.1872,.0268,5.29;3.891,-2.6773,-2.5453;-.1872,.0268,-5.29;.2168,5.3437,0;3.891,-2.6773,2.5453;3.7576,2.8616,-2.546;-3.7495,2.5425,-2.8161;-3.8685,-2.3102,2.7882;-3.8685,-2.3102,-2.7882;-3.7495,2.5425,2.8161;3.7576,2.8616,2.546;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.19300788</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00437662</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">0.00157925</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">0.00437662</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00157925</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01640088</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">0.00472366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.101407"
                                 y3="0.003596"
                                 z3="3.568775"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.074263"
                                 y3="-0.075584"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.101407"
                                 y3="0.003596"
                                 z3="-3.568775"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.095751"
                                 y3="3.624242"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.498795"
                                 y3="-1.85789"
                                 z3="1.836527"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.593225"
                                 y3="1.747261"
                                 z3="-1.888793"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.570212"
                                 y3="1.838368"
                                 z3="-1.731114"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.494272"
                                 y3="-2.073434"
                                 z3="1.712663"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.494272"
                                 y3="-2.073434"
                                 z3="-1.712663"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.570212"
                                 y3="1.838368"
                                 z3="1.731114"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.593225"
                                 y3="1.747261"
                                 z3="1.888793"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.498795"
                                 y3="-1.85789"
                                 z3="-1.836527"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.855326"
                                 y3="-0.086255"
                                 z3="1.266855"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.01853"
                                 y3="-1.310466"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.855326"
                                 y3="-0.086255"
                                 z3="-1.266855"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.907797"
                                 y3="1.255489"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
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                                 y3="0.088435"
                                 z3="1.640755"/>
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                                 y3="1.750635"
                                 z3="0.0000"/>
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                                 z3="-1.48477"/>
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                                 x3="1.173828"
                                 y3="2.98275"
                                 z3="1.310671"/>
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                                 x3="-1.179786"
                                 y3="-1.296498"
                                 z3="-2.959183"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.143451"
                                 y3="1.35661"
                                 z3="2.977105"/>
                           <atom elementType="O"
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                                 y3="-2.15143"
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                                 x3="-1.771437"
                                 y3="-3.664497"
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                                 x3="-1.463703"
                                 y3="3.486494"
                                 z3="-1.341574"/>
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                                 x3="1.534178"
                                 y3="-1.294192"
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                                 x3="1.479105"
                                 y3="1.386423"
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                                 y3="0.022032"
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                                 x3="3.888474"
                                 y3="-2.671475"
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                                 x3="-0.192178"
                                 y3="0.022032"
                                 z3="-5.285262"/>
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                                 x3="-3.747163"
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                                 z3="-2.813912"/>
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                                 x3="-3.866238"
                                 y3="-2.313441"
                                 z3="2.779415"/>
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                                 x3="-3.866238"
                                 y3="-2.313441"
                                 z3="-2.779415"/>
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                                 id="a50"
                                 x3="-3.747163"
                                 y3="2.545581"
                                 z3="2.813912"/>
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                                 id="a51"
                                 x3="3.760068"
                                 y3="2.863815"
                                 z3="2.548163"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19342406</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00344208</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">0.00117305</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">0.00344208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117305</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01244161</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">0.00425373</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>
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                                 id="a1"
                                 x3="0.101113"
                                 y3="0.010975"
                                 z3="3.565443"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.077554"
                                 y3="-0.078003"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.101113"
                                 y3="0.010975"
                                 z3="-3.565443"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.097881"
                                 y3="3.621708"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.489439"
                                 y3="-1.858146"
                                 z3="1.833452"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.598842"
                                 y3="1.749286"
                                 z3="-1.886513"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.571767"
                                 y3="1.837814"
                                 z3="-1.728679"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.487004"
                                 y3="-2.079891"
                                 z3="1.709836"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.487004"
                                 y3="-2.079891"
                                 z3="-1.709836"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.571767"
                                 y3="1.837814"
                                 z3="1.728679"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.598842"
                                 y3="1.749286"
                                 z3="1.886513"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.489439"
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                           <atom elementType="O"
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                                 x3="-0.910984"
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                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 y3="2.977667"
                                 z3="1.308621"/>
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                                 x3="-1.144839"
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                                 x3="-3.43213"
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                                 x3="-1.46084"
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                                 x3="1.531699"
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                                 id="a41"
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                                 x3="3.880312"
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                                 x3="-0.195527"
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                                 id="a44"
                                 x3="0.228548"
                                 y3="5.337551"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.880312"
                                 y3="-2.672785"
                                 z3="2.52835"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.763529"
                                 y3="2.864558"
                                 z3="-2.551338"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.74661"
                                 y3="2.547812"
                                 z3="-2.811522"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.858461"
                                 y3="-2.319508"
                                 z3="2.777472"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.858461"
                                 y3="-2.319508"
                                 z3="-2.777472"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.74661"
                                 y3="2.547812"
                                 z3="2.811522"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.763529"
                                 y3="2.864558"
                                 z3="2.551338"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1011,.011,3.5654;-.0776,-.078,0;.1011,.011,-3.5654;-.0979,3.6217,0;2.4894,-1.8581,1.8335;2.5988,1.7493,-1.8865;-2.5718,1.8378,-1.7287;-2.487,-2.0799,1.7098;-2.487,-2.0799,-1.7098;-2.5718,1.8378,1.7287;2.5988,1.7493,1.8865;2.4894,-1.8581,-1.8335;.8511,-.0897,1.2676;-1.0207,-1.3146,0;.8511,-.0897,-1.2676;-.911,1.2548,0;-3.0343,.0905,1.638;3.0641,-1.5727,0;-3.0343,.0905,-1.638;3.0814,1.7547,0;1.381,-3.1552,-1.4782;1.1746,2.9777,1.3086;-1.1744,-1.2949,-2.9509;-1.1448,1.3641,2.9774;-1.1448,1.3641,-2.9774;-1.1744,-1.2949,2.9509;1.1746,2.9777,-1.3086;1.381,-3.1552,1.4782;3.3988,.1099,2.1265;-3.4321,-2.1581,0;3.3988,.1099,-2.1265;-3.3993,2.2512,0;1.4804,1.388,3.457;1.5317,-1.2929,-3.4842;-1.4608,3.4894,1.3421;-1.7653,-3.6707,-1.6545;-1.7653,-3.6707,1.6545;-1.4608,3.4894,-1.3421;1.5317,-1.2929,3.4842;1.4804,1.388,-3.457;-.1955,.0178,5.2812;3.8803,-2.6728,-2.5284;-.1955,.0178,-5.2812;.2285,5.3376,0;3.8803,-2.6728,2.5284;3.7635,2.8646,-2.5513;-3.7466,2.5478,-2.8115;-3.8585,-2.3195,2.7775;-3.8585,-2.3195,-2.7775;-3.7466,2.5478,2.8115;3.7635,2.8646,2.5513;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.19362690</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00331527</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">0.00085561</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">0.00331527</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085561</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01119446</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">0.00348635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.101537"
                                 y3="0.017421"
                                 z3="3.562772"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.078602"
                                 y3="-0.081101"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.101537"
                                 y3="0.017421"
                                 z3="-3.562772"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.099511"
                                 y3="3.618498"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.482845"
                                 y3="-1.858642"
                                 z3="1.832791"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.604396"
                                 y3="1.752245"
                                 z3="-1.884694"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.574264"
                                 y3="1.837059"
                                 z3="-1.726986"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.481746"
                                 y3="-2.084722"
                                 z3="1.707646"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.481746"
                                 y3="-2.084722"
                                 z3="-1.707646"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.574264"
                                 y3="1.837059"
                                 z3="1.726986"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.604396"
                                 y3="1.752245"
                                 z3="1.884694"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.482845"
                                 y3="-1.858642"
                                 z3="-1.832791"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.848894"
                                 y3="-0.09291"
                                 z3="1.267913"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.023941"
                                 y3="-1.316549"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.848894"
                                 y3="-0.09291"
                                 z3="-1.267913"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.913238"
                                 y3="1.251829"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.037416"
                                 y3="0.092045"
                                 z3="1.634248"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.053614"
                                 y3="-1.568241"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.037416"
                                 y3="0.092045"
                                 z3="-1.634248"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.092592"
                                 y3="1.758898"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.372891"
                                 y3="-3.154033"
                                 z3="-1.478378"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.175167"
                                 y3="2.971016"
                                 z3="1.307835"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.170385"
                                 y3="-1.29277"
                                 z3="-2.942472"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.147005"
                                 y3="1.367269"
                                 z3="2.976009"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.147005"
                                 y3="1.367269"
                                 z3="-2.976009"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.170385"
                                 y3="-1.29277"
                                 z3="2.942472"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.175167"
                                 y3="2.971016"
                                 z3="-1.307835"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.372891"
                                 y3="-3.154033"
                                 z3="1.478378"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.400545"
                                 y3="0.112938"
                                 z3="2.129803"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.428231"
                                 y3="-2.162706"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.400545"
                                 y3="0.112938"
                                 z3="-2.129803"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.400466"
                                 y3="2.257572"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.481653"
                                 y3="1.389155"
                                 z3="3.456645"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.530386"
                                 y3="-1.290343"
                                 z3="-3.483382"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.458591"
                                 y3="3.49106"
                                 z3="1.342475"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.762581"
                                 y3="-3.676472"
                                 z3="-1.655166"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.762581"
                                 y3="-3.676472"
                                 z3="1.655166"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.458591"
                                 y3="3.49106"
                                 z3="-1.342475"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.530386"
                                 y3="-1.290343"
                                 z3="3.483382"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.481653"
                                 y3="1.389155"
                                 z3="-3.456645"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.195998"
                                 y3="0.014233"
                                 z3="5.27868"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.874672"
                                 y3="-2.673613"
                                 z3="-2.52606"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.195998"
                                 y3="0.014233"
                                 z3="-5.27868"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.231748"
                                 y3="5.333702"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.874672"
                                 y3="-2.673613"
                                 z3="2.52606"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.766004"
                                 y3="2.867319"
                                 z3="-2.55515"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.748042"
                                 y3="2.54913"
                                 z3="-2.809845"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.850371"
                                 y3="-2.320921"
                                 z3="2.780146"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.850371"
                                 y3="-2.320921"
                                 z3="-2.780146"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.748042"
                                 y3="2.54913"
                                 z3="2.809845"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.766004"
                                 y3="2.867319"
                                 z3="2.55515"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1015,.0174,3.5628;-.0786,-.0811,0;.1015,.0174,-3.5628;-.0995,3.6185,0;2.4828,-1.8586,1.8328;2.6044,1.7522,-1.8847;-2.5743,1.8371,-1.727;-2.4817,-2.0847,1.7076;-2.4817,-2.0847,-1.7076;-2.5743,1.8371,1.727;2.6044,1.7522,1.8847;2.4828,-1.8586,-1.8328;.8489,-.0929,1.2679;-1.0239,-1.3165,0;.8489,-.0929,-1.2679;-.9132,1.2518,0;-3.0374,.092,1.6342;3.0536,-1.5682,0;-3.0374,.092,-1.6342;3.0926,1.7589,0;1.3729,-3.154,-1.4784;1.1752,2.971,1.3078;-1.1704,-1.2928,-2.9425;-1.147,1.3673,2.976;-1.147,1.3673,-2.976;-1.1704,-1.2928,2.9425;1.1752,2.971,-1.3078;1.3729,-3.154,1.4784;3.4005,.1129,2.1298;-3.4282,-2.1627,0;3.4005,.1129,-2.1298;-3.4005,2.2576,0;1.4817,1.3892,3.4566;1.5304,-1.2903,-3.4834;-1.4586,3.4911,1.3425;-1.7626,-3.6765,-1.6552;-1.7626,-3.6765,1.6552;-1.4586,3.4911,-1.3425;1.5304,-1.2903,3.4834;1.4817,1.3892,-3.4566;-.196,.0142,5.2787;3.8747,-2.6736,-2.5261;-.196,.0142,-5.2787;.2317,5.3337,0;3.8747,-2.6736,2.5261;3.766,2.8673,-2.5551;-3.748,2.5491,-2.8098;-3.8504,-2.3209,2.7801;-3.8504,-2.3209,-2.7801;-3.748,2.5491,2.8098;3.766,2.8673,2.5551;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.19374009</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00292332</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">0.00073127</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">0.00292332</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073127</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00692390</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">0.00247365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.102681"
                                 y3="0.020587"
                                 z3="3.561375"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.078138"
                                 y3="-0.082973"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.102681"
                                 y3="0.020587"
                                 z3="-3.561375"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.1009"
                                 y3="3.616457"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.480636"
                                 y3="-1.85961"
                                 z3="1.833472"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.608063"
                                 y3="1.754993"
                                 z3="-1.883605"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.57686"
                                 y3="1.836715"
                                 z3="-1.726687"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.479902"
                                 y3="-2.08651"
                                 z3="1.706478"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.479902"
                                 y3="-2.08651"
                                 z3="-1.706478"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.57686"
                                 y3="1.836715"
                                 z3="1.726687"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.608063"
                                 y3="1.754993"
                                 z3="1.883605"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.480636"
                                 y3="-1.85961"
                                 z3="-1.833472"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.849183"
                                 y3="-0.095498"
                                 z3="1.267422"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.026152"
                                 y3="-1.316736"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.849183"
                                 y3="-0.095498"
                                 z3="-1.267422"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.91429"
                                 y3="1.249055"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.04289"
                                 y3="0.093509"
                                 z3="1.63086"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.047693"
                                 y3="-1.568239"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.04289"
                                 y3="0.093509"
                                 z3="-1.63086"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.099516"
                                 y3="1.761649"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.369233"
                                 y3="-3.154648"
                                 z3="-1.482485"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.175144"
                                 y3="2.964539"
                                 z3="1.307807"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.168164"
                                 y3="-1.291285"
                                 z3="-2.935964"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.148928"
                                 y3="1.366359"
                                 z3="2.973855"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.148928"
                                 y3="1.366359"
                                 z3="-2.973855"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.168164"
                                 y3="-1.291285"
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                           <atom elementType="O"
                                 id="a27"
                                 x3="1.175144"
                                 y3="2.964539"
                                 z3="-1.307807"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.369233"
                                 y3="-3.154648"
                                 z3="1.482485"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.404292"
                                 y3="0.1154"
                                 z3="2.131716"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.427799"
                                 y3="-2.163996"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.404292"
                                 y3="0.1154"
                                 z3="-2.131716"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.400752"
                                 y3="2.26312"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.481991"
                                 y3="1.38958"
                                 z3="3.457123"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.531418"
                                 y3="-1.288096"
                                 z3="-3.482976"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.457628"
                                 y3="3.492108"
                                 z3="1.342968"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.764007"
                                 y3="-3.679925"
                                 z3="-1.656963"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.764007"
                                 y3="-3.679925"
                                 z3="1.656963"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.457628"
                                 y3="3.492108"
                                 z3="-1.342968"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.531418"
                                 y3="-1.288096"
                                 z3="3.482976"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.481991"
                                 y3="1.38958"
                                 z3="-3.457123"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.195607"
                                 y3="0.011123"
                                 z3="5.277445"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.873663"
                                 y3="-2.674219"
                                 z3="-2.525308"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.195607"
                                 y3="0.011123"
                                 z3="-5.277445"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.234733"
                                 y3="5.330816"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.873663"
                                 y3="-2.674219"
                                 z3="2.525308"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.766074"
                                 y3="2.872048"
                                 z3="-2.557041"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.750518"
                                 y3="2.54899"
                                 z3="-2.809837"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.845258"
                                 y3="-2.318322"
                                 z3="2.784533"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.845258"
                                 y3="-2.318322"
                                 z3="-2.784533"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.750518"
                                 y3="2.54899"
                                 z3="2.809837"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.766074"
                                 y3="2.872048"
                                 z3="2.557041"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19382322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00215473</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">0.00057261</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">0.00215473</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057261</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00566601</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">0.00186921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.104088"
                                 y3="0.021287"
                                 z3="3.560827"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.077646"
                                 y3="-0.083101"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.104088"
                                 y3="0.021287"
                                 z3="-3.560827"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.102745"
                                 y3="3.616193"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.480411"
                                 y3="-1.860672"
                                 z3="1.833697"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.609551"
                                 y3="1.756787"
                                 z3="-1.882784"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.578455"
                                 y3="1.836915"
                                 z3="-1.727481"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.479729"
                                 y3="-2.086174"
                                 z3="1.705983"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.479729"
                                 y3="-2.086174"
                                 z3="-1.705983"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.578455"
                                 y3="1.836915"
                                 z3="1.727481"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.609551"
                                 y3="1.756787"
                                 z3="1.882784"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.480411"
                                 y3="-1.860672"
                                 z3="-1.833697"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.850542"
                                 y3="-0.097404"
                                 z3="1.266465"/>
                           <atom elementType="O"
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                                 x3="-1.025765"
                                 y3="-1.317301"
                                 z3="0.0000"/>
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                                 id="a15"
                                 x3="0.850542"
                                 y3="-0.097404"
                                 z3="-1.266465"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.914272"
                                 y3="1.248249"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.047548"
                                 y3="0.095186"
                                 z3="1.628361"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.046208"
                                 y3="-1.568983"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.047548"
                                 y3="0.095186"
                                 z3="-1.628361"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.103252"
                                 y3="1.76232"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.369482"
                                 y3="-3.156922"
                                 z3="-1.485529"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.174171"
                                 y3="2.958873"
                                 z3="1.307415"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.166288"
                                 y3="-1.290619"
                                 z3="-2.931172"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.150233"
                                 y3="1.364747"
                                 z3="2.972531"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.150233"
                                 y3="1.364747"
                                 z3="-2.972531"/>
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                                 id="a26"
                                 x3="-1.166288"
                                 y3="-1.290619"
                                 z3="2.931172"/>
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                                 id="a27"
                                 x3="1.174171"
                                 y3="2.958873"
                                 z3="-1.307415"/>
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                                 id="a28"
                                 x3="1.369482"
                                 y3="-3.156922"
                                 z3="1.485529"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.406556"
                                 y3="0.117273"
                                 z3="2.132093"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.429515"
                                 y3="-2.163897"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.406556"
                                 y3="0.117273"
                                 z3="-2.132093"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.399569"
                                 y3="2.267544"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.481229"
                                 y3="1.389498"
                                 z3="3.458112"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.5334"
                                 y3="-1.287523"
                                 z3="-3.482664"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.457218"
                                 y3="3.4935"
                                 z3="1.343676"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.766538"
                                 y3="-3.680897"
                                 z3="-1.657392"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.766538"
                                 y3="-3.680897"
                                 z3="1.657392"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.457218"
                                 y3="3.4935"
                                 z3="-1.343676"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.5334"
                                 y3="-1.287523"
                                 z3="3.482664"/>
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                                 id="a40"
                                 x3="1.481229"
                                 y3="1.389498"
                                 z3="-3.458112"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.196963"
                                 y3="0.008056"
                                 z3="5.276399"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.874985"
                                 y3="-2.674735"
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                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.196963"
                                 y3="0.008056"
                                 z3="-5.276399"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.238671"
                                 y3="5.329177"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.874985"
                                 y3="-2.674735"
                                 z3="2.522929"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.764066"
                                 y3="2.87722"
                                 z3="-2.556648"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.752266"
                                 y3="2.548241"
                                 z3="-2.810985"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.842979"
                                 y3="-2.315322"
                                 z3="2.787493"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.842979"
                                 y3="-2.315322"
                                 z3="-2.787493"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.752266"
                                 y3="2.548241"
                                 z3="2.810985"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.764066"
                                 y3="2.87722"
                                 z3="2.556648"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19387419</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185406</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">0.00044111</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">0.00185406</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00044111</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00336277</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">0.00104715</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.105071"
                                 y3="0.021247"
                                 z3="3.56096"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.077252"
                                 y3="-0.082858"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.105071"
                                 y3="0.021247"
                                 z3="-3.56096"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.104298"
                                 y3="3.616651"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.480471"
                                 y3="-1.861269"
                                 z3="1.83379"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.609502"
                                 y3="1.757483"
                                 z3="-1.882173"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.578846"
                                 y3="1.837073"
                                 z3="-1.728574"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.479869"
                                 y3="-2.085162"
                                 z3="1.706205"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.479869"
                                 y3="-2.085162"
                                 z3="-1.706205"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.578846"
                                 y3="1.837073"
                                 z3="1.728574"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.609502"
                                 y3="1.757483"
                                 z3="1.882173"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.480471"
                                 y3="-1.861269"
                                 z3="-1.83379"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.851675"
                                 y3="-0.098059"
                                 z3="1.26595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.024277"
                                 y3="-1.318234"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.851675"
                                 y3="-0.098059"
                                 z3="-1.26595"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.913583"
                                 y3="1.248199"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-3.049766"
                                 y3="0.096122"
                                 z3="1.627312"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.046431"
                                 y3="-1.570265"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.049766"
                                 y3="0.096122"
                                 z3="-1.627312"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.104916"
                                 y3="1.761682"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="1.370777"
                                 y3="-3.158856"
                                 z3="-1.48669"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.173008"
                                 y3="2.95551"
                                 z3="1.306809"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-1.165132"
                                 y3="-1.290418"
                                 z3="-2.929155"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.150911"
                                 y3="1.363943"
                                 z3="2.972127"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.150911"
                                 y3="1.363943"
                                 z3="-2.972127"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="-1.165132"
                                 y3="-1.290418"
                                 z3="2.929155"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="1.173008"
                                 y3="2.95551"
                                 z3="-1.306809"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.370777"
                                 y3="-3.158856"
                                 z3="1.48669"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="3.406634"
                                 y3="0.118207"
                                 z3="2.131985"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-3.430522"
                                 y3="-2.163805"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.406634"
                                 y3="0.118207"
                                 z3="-2.131985"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-3.397737"
                                 y3="2.269024"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.480411"
                                 y3="1.389103"
                                 z3="3.458987"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.534099"
                                 y3="-1.288133"
                                 z3="-3.482484"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-1.456879"
                                 y3="3.494415"
                                 z3="1.34418"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-1.767985"
                                 y3="-3.680539"
                                 z3="-1.657187"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.767985"
                                 y3="-3.680539"
                                 z3="1.657187"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-1.456879"
                                 y3="3.494415"
                                 z3="-1.34418"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="1.534099"
                                 y3="-1.288133"
                                 z3="3.482484"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.480411"
                                 y3="1.389103"
                                 z3="-3.458987"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-0.198391"
                                 y3="0.007074"
                                 z3="5.27603"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="3.876383"
                                 y3="-2.674214"
                                 z3="-2.521648"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.198391"
                                 y3="0.007074"
                                 z3="-5.27603"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.241287"
                                 y3="5.328667"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.876383"
                                 y3="-2.674214"
                                 z3="2.521648"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.762077"
                                 y3="2.879989"
                                 z3="-2.555978"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.752786"
                                 y3="2.548145"
                                 z3="-2.811971"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.84245"
                                 y3="-2.313775"
                                 z3="2.78872"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.84245"
                                 y3="-2.313775"
                                 z3="-2.78872"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.752786"
                                 y3="2.548145"
                                 z3="2.811971"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.762077"
                                 y3="2.879989"
                                 z3="2.555978"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1051,.0212,3.561;-.0773,-.0829,0;.1051,.0212,-3.561;-.1043,3.6167,0;2.4805,-1.8613,1.8338;2.6095,1.7575,-1.8822;-2.5788,1.8371,-1.7286;-2.4799,-2.0852,1.7062;-2.4799,-2.0852,-1.7062;-2.5788,1.8371,1.7286;2.6095,1.7575,1.8822;2.4805,-1.8613,-1.8338;.8517,-.0981,1.2659;-1.0243,-1.3182,0;.8517,-.0981,-1.2659;-.9136,1.2482,0;-3.0498,.0961,1.6273;3.0464,-1.5703,0;-3.0498,.0961,-1.6273;3.1049,1.7617,0;1.3708,-3.1589,-1.4867;1.173,2.9555,1.3068;-1.1651,-1.2904,-2.9292;-1.1509,1.3639,2.9721;-1.1509,1.3639,-2.9721;-1.1651,-1.2904,2.9292;1.173,2.9555,-1.3068;1.3708,-3.1589,1.4867;3.4066,.1182,2.132;-3.4305,-2.1638,0;3.4066,.1182,-2.132;-3.3977,2.269,0;1.4804,1.3891,3.459;1.5341,-1.2881,-3.4825;-1.4569,3.4944,1.3442;-1.768,-3.6805,-1.6572;-1.768,-3.6805,1.6572;-1.4569,3.4944,-1.3442;1.5341,-1.2881,3.4825;1.4804,1.3891,-3.459;-.1984,.0071,5.276;3.8764,-2.6742,-2.5216;-.1984,.0071,-5.276;.2413,5.3287,0;3.8764,-2.6742,2.5216;3.7621,2.88,-2.556;-3.7528,2.5481,-2.812;-3.8424,-2.3138,2.7887;-3.8424,-2.3138,-2.7887;-3.7528,2.5481,2.812;3.7621,2.88,2.556;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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">-16.19388361</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00135308</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">0.00037298</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">0.00135308</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00037298</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00287163</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">0.00094078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.106097"
                                 y3="0.021357"
                                 z3="3.561465"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.076667"
                                 y3="-0.0829"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.106097"
                                 y3="0.021357"
                                 z3="-3.561465"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.106242"
                                 y3="3.617233"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.480257"
                                 y3="-1.861608"
                                 z3="1.833816"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.608871"
                                 y3="1.75775"
                                 z3="-1.881375"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.578735"
                                 y3="1.836898"
                                 z3="-1.72999"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.479961"
                                 y3="-2.083959"
                                 z3="1.706909"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.479961"
                                 y3="-2.083959"
                                 z3="-1.706909"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.578735"
                                 y3="1.836898"
                                 z3="1.72999"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.608871"
                                 y3="1.75775"
                                 z3="1.881375"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.480257"
                                 y3="-1.861608"
                                 z3="-1.833816"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.852794"
                                 y3="-0.098081"
                                 z3="1.265843"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.02215"
                                 y3="-1.31956"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.852794"
                                 y3="-0.098081"
                                 z3="-1.265843"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.912469"
                                 y3="1.247975"
                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 x3="-3.050929"
                                 y3="0.096577"
                                 z3="1.626934"/>
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                                 x3="3.047172"
                                 y3="-1.571632"
                                 z3="0.0000"/>
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                                 x3="-3.050929"
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                                 x3="3.106654"
                                 y3="1.760483"
                                 z3="0.0000"/>
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                                 z3="-1.486545"/>
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                                 x3="1.171576"
                                 y3="2.952638"
                                 z3="1.305933"/>
                           <atom elementType="O"
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                                 x3="-1.164141"
                                 y3="-1.290259"
                                 z3="-2.928246"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-1.151531"
                                 y3="1.363942"
                                 z3="2.972143"/>
                           <atom elementType="O"
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                                 x3="-1.151531"
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                                 x3="3.405329"
                                 y3="0.118776"
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                                 x3="-3.430761"
                                 y3="-2.163664"
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                                 y3="0.118776"
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                                 x3="-1.768865"
                                 y3="-3.679702"
                                 z3="1.656615"/>
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                                 id="a38"
                                 x3="-1.456427"
                                 y3="3.495199"
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                                 x3="1.533619"
                                 y3="-1.289574"
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                                 x3="1.479676"
                                 y3="1.388413"
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                                 x3="-0.199667"
                                 y3="0.007619"
                                 z3="5.276051"/>
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                                 id="a42"
                                 x3="3.877411"
                                 y3="-2.672561"
                                 z3="-2.521581"/>
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                                 x3="-0.199667"
                                 y3="0.007619"
                                 z3="-5.276051"/>
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                                 x3="0.243128"
                                 y3="5.32852"
                                 z3="0.0000"/>
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                                 x3="-3.752756"
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                                 z3="-2.812697"/>
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                                 x3="-3.842553"
                                 y3="-2.312962"
                                 z3="2.789392"/>
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                                 x3="-3.842553"
                                 y3="-2.312962"
                                 z3="-2.789392"/>
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                                 id="a50"
                                 x3="-3.752756"
                                 y3="2.548818"
                                 z3="2.812697"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.760122"
                                 y3="2.881348"
                                 z3="2.555758"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
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                        </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">-16.19388714</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114715</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">0.00033216</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">0.00114715</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00033216</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00237907</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">0.00087628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="Mo"
                                 id="a1"
                                 x3="0.107108"
                                 y3="0.021878"
                                 z3="3.562067"/>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.075891"
                                 y3="-0.083337"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="0.107108"
                                 y3="0.021878"
                                 z3="-3.562067"/>
                           <atom elementType="Mo"
                                 id="a4"
                                 x3="-0.108245"
                                 y3="3.617485"
                                 z3="0.0000"/>
                           <atom elementType="Mo"
                                 id="a5"
                                 x3="2.479731"
                                 y3="-1.861654"
                                 z3="1.833754"/>
                           <atom elementType="Mo"
                                 id="a6"
                                 x3="2.60835"
                                 y3="1.757757"
                                 z3="-1.880435"/>
                           <atom elementType="Mo"
                                 id="a7"
                                 x3="-2.578576"
                                 y3="1.836219"
                                 z3="-1.731258"/>
                           <atom elementType="Mo"
                                 id="a8"
                                 x3="-2.479976"
                                 y3="-2.083247"
                                 z3="1.70777"/>
                           <atom elementType="Mo"
                                 id="a9"
                                 x3="-2.479976"
                                 y3="-2.083247"
                                 z3="-1.70777"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.578576"
                                 y3="1.836219"
                                 z3="1.731258"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="2.60835"
                                 y3="1.757757"
                                 z3="1.880435"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="2.479731"
                                 y3="-1.861654"
                                 z3="-1.833754"/>
                           <atom elementType="O"
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                                 y3="-0.097669"
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                                 z3="0.0000"/>
                           <atom elementType="O"
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                                 y3="0.096394"
                                 z3="1.627077"/>
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                                 x3="3.108912"
                                 y3="1.759644"
                                 z3="0.0000"/>
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                                 y3="-3.162548"
                                 z3="-1.485521"/>
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                                 id="a22"
                                 x3="1.170546"
                                 y3="2.950511"
                                 z3="1.305159"/>
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                                 z3="-2.928046"/>
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                                 x3="-1.152169"
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                                 x3="3.403647"
                                 y3="0.118912"
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                                 id="a30"
                                 x3="-3.430172"
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                                 id="a31"
                                 x3="3.403647"
                                 y3="0.118912"
                                 z3="-2.133246"/>
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                                 x3="-3.392798"
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                                 id="a35"
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                                 id="a37"
                                 x3="-1.769122"
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                                 id="a38"
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                                 x3="1.532171"
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                                 id="a40"
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                                 x3="-0.200096"
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                                 id="a42"
                                 x3="3.877443"
                                 y3="-2.670384"
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                                 x3="-0.200096"
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                                 id="a44"
                                 x3="0.243709"
                                 y3="5.328398"
                                 z3="0.0000"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="3.877443"
                                 y3="-2.670384"
                                 z3="2.522995"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="3.758919"
                                 y3="2.881196"
                                 z3="-2.556325"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-3.752661"
                                 y3="2.54989"
                                 z3="-2.812837"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-3.84286"
                                 y3="-2.312867"
                                 z3="2.789863"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-3.84286"
                                 y3="-2.312867"
                                 z3="-2.789863"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-3.752661"
                                 y3="2.54989"
                                 z3="2.812837"/>
                           <atom elementType="O"
                                 id="a51"
                                 x3="3.758919"
                                 y3="2.881196"
                                 z3="2.556325"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a4 a44" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a5 a45" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a50" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a51" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                        </bondArray>
                        <formula concise="Mo11O39P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1710.2903609999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1071,.0219,3.5621;-.0759,-.0833,0;.1071,.0219,-3.5621;-.1082,3.6175,0;2.4797,-1.8617,1.8338;2.6084,1.7578,-1.8804;-2.5786,1.8362,-1.7313;-2.48,-2.0832,1.7078;-2.48,-2.0832,-1.7078;-2.5786,1.8362,1.7313;2.6084,1.7578,1.8804;2.4797,-1.8617,-1.8338;.8537,-.0977,1.2662;-1.0204,-1.3205,0;.8537,-.0977,-1.2662;-.9115,1.2473,0;-3.0514,.0964,1.6271;3.0479,-1.5721,0;-3.0514,.0964,-1.6271;3.1089,1.7596,0;1.3744,-3.1625,-1.4855;1.1705,2.9505,1.3052;-1.1636,-1.29,-2.928;-1.1522,1.3647,2.9723;-1.1522,1.3647,-2.9723;-1.1636,-1.29,2.928;1.1705,2.9505,-1.3052;1.3744,-3.1625,1.4855;3.4036,.1189,2.1332;-3.4302,-2.1631,0;3.4036,.1189,-2.1332;-3.3928,2.268,0;1.4793,1.3877,3.4608;1.5322,-1.2913,-3.4827;-1.456,3.4958,1.345;-1.7691,-3.6791,-1.656;-1.7691,-3.6791,1.656;-1.456,3.4958,-1.345;1.5322,-1.2913,3.4827;1.4793,1.3877,-3.4608;-.2001,.0092,5.2764;3.8774,-2.6704,-2.523;-.2001,.0092,-5.2764;.2437,5.3284,0;3.8774,-2.6704,2.523;3.7589,2.8812,-2.5563;-3.7527,2.5499,-2.8128;-3.8429,-2.3129,2.7899;-3.8429,-2.3129,-2.7899;-3.7527,2.5499,2.8128;3.7589,2.8812,2.5563;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</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>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.19389642</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090622</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">0.00030046</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">0.00090622</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00283586</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">0.00082244</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">C(S)</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Mo P Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="51">97.90540600 30.97376100 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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 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</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">56924.5688 57387.3213 62449.1100</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">C(S</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">48.218</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">40.541</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">217.417</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">306.177</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">118.125</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">119.902</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">209.307</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">215.268</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">30899.36</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">256.35</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">31730.83</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">3.590098</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="147">-53.994 -14.999 42.295 57.451 64.284 66.860 74.124 80.806 81.262 92.139 96.339 102.987 104.834 105.935 110.446 111.834 117.164 121.523 124.798 129.371 131.779 138.789 140.290 141.643 144.897 145.265 147.150 156.328 161.765 163.492 166.540 170.563 175.388 180.747 181.442 183.759 189.782 191.538 195.128 196.780 198.371 202.334 203.867 203.905 205.985 206.365 206.583 207.829 210.802 212.134 218.065 224.183 229.990 230.337 233.675 243.234 246.218 248.569 250.268 255.110 257.430 260.722 262.588 272.177 274.702 275.238 300.443 300.633 307.602 307.784 313.776 324.144 332.025 333.758 338.814 341.614 342.007 349.072 349.974 355.437 359.939 361.704 361.915 369.971 375.871 380.097 383.370 383.737 394.415 397.977 405.556 425.835 427.892 430.355 433.629 439.626 443.379 450.089 465.079 467.683 469.607 472.590 482.143 487.803 492.987 495.755 503.495 511.855 514.384 527.499 535.141 542.412 547.523 551.303 563.914 607.143 621.180 643.119 647.312 663.975 721.510 737.152 773.548 773.985 790.210 797.023 807.771 808.301 843.745 844.274 849.328 855.999 873.957 877.120 881.578 882.054 888.810 889.815 889.942 896.400 898.406 900.736 902.284 913.951 972.883 973.112 1003.768</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Mo P Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="22491">0.099 0.014 0.046 0.000 -0.000 0.004 -0.099 -0.014 0.046 -0.000 -0.000 0.059 -0.024 -0.023 -0.024 -0.045 0.012 -0.169 -0.031 0.054 0.104 0.013 0.026 0.005 -0.013 -0.026 0.005 0.031 -0.054 0.104 0.045 -0.012 -0.169 0.024 0.023 -0.024 0.015 -0.015 -0.007 0.000 -0.000 -0.012 -0.015 0.015 -0.007 -0.000 -0.000 0.049 -0.182 0.042 -0.158 0.000 0.000 0.087 0.182 -0.042 -0.158 -0.000 -0.000 0.123 0.061 0.009 0.047 -0.125 0.005 0.127 0.124 -0.121 -0.087 -0.161 0.061 -0.012 0.161 -0.061 -0.012 -0.124 0.121 -0.087 0.125 -0.005 0.127 -0.061 -0.009 0.047 -0.130 -0.043 0.261 0.000 -0.000 -0.072 0.130 0.043 0.261 -0.000 -0.000 -0.138 -0.177 -0.021 -0.001 0.174 0.091 0.063 -0.153 0.073 -0.139 0.035 -0.005 -0.014 -0.035 0.005 -0.014 0.153 -0.073 -0.139 -0.174 -0.091 0.063 0.177 0.021 -0.001 -0.085 0.018 0.011 0.064 0.026 0.054 0.085 -0.018 0.011 -0.000 -0.000 0.011 -0.064 -0.026 0.054 0.048 0.017 0.005 0.090 -0.012 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                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a50" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
               </bondArray>
               <formula concise="Mo11O39P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1710.2903609999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/11Mo.O4P.35O/c;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rMo11O35.O4P/c12-1(13)27-2(14,15)30-6(21)32-4(18,19)28-3(16,17)31-5(20,29-1)37-7(22,33-1)41-8(23,34-2,39-6)44-11(26,43-7)45-9(24,35-3,38-5)42-10(25,36-4,40-6)46-11;1-5(2,3)4">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;3;4;5;6;7;8;9;10;11;12;13,14,15,16,2;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/E:;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51nMoP4MoMoMoMoMoMoMoMoMoMoO1O1O1O1OOOOO1OOOOOOO1OOOOOOOO1O1OOOO1O1O1O1O1O1O1O1O1O1O1/rB:;;;;;;;;;;;s2;s2;s2;s2;s8s10;s5s12;s7s9;s6s11;s12;s4s11;s3s9;s1s10;s3s7;s1s8;s4s6;s5;s5s11;s8s9;s6s12;s7s10;s1s11;s3s12;s4s10;s9;s8;s4s7;s1s5;s3s6;s1;s12;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:.1071,.0219,3.5621;-.0759,-.0833,0;.1071,.0219,-3.5621;-.1082,3.6175,0;2.4797,-1.8617,1.8338;2.6084,1.7578,-1.8804;-2.5786,1.8362,-1.7313;-2.48,-2.0832,1.7078;-2.48,-2.0832,-1.7078;-2.5786,1.8362,1.7313;2.6084,1.7578,1.8804;2.4797,-1.8617,-1.8338;.8537,-.0977,1.2662;-1.0204,-1.3205,0;.8537,-.0977,-1.2662;-.9115,1.2473,0;-3.0514,.0964,1.6271;3.0479,-1.5721,0;-3.0514,.0964,-1.6271;3.1089,1.7596,0;1.3744,-3.1625,-1.4855;1.1705,2.9505,1.3052;-1.1636,-1.29,-2.928;-1.1522,1.3647,2.9723;-1.1522,1.3647,-2.9723;-1.1636,-1.29,2.928;1.1705,2.9505,-1.3052;1.3744,-3.1625,1.4855;3.4036,.1189,2.1332;-3.4302,-2.1631,0;3.4036,.1189,-2.1332;-3.3928,2.268,0;1.4793,1.3877,3.4608;1.5322,-1.2913,-3.4827;-1.456,3.4958,1.345;-1.7691,-3.6791,-1.656;-1.7691,-3.6791,1.656;-1.456,3.4958,-1.345;1.5322,-1.2913,3.4827;1.4793,1.3877,-3.4608;-.2001,.0092,5.2764;3.8774,-2.6704,-2.523;-.2001,.0092,-5.2764;.2437,5.3284,0;3.8774,-2.6704,2.523;3.7589,2.8812,-2.5563;-3.7527,2.5499,-2.8128;-3.8429,-2.3129,2.7899;-3.8429,-2.3129,-2.7899;-3.7527,2.5499,2.8128;3.7589,2.8812,2.5563;/R:/0/N:5,12,8,9,1,3,11,6,10,7,4,28,45,21,42,37,48,36,49,41,43,51,46,50,47,44,18,30,39,34,26,23,29,31,17,19,33,24,40,25,20,32,22,27,35,38;13,14,15,16,2/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15,16,17,18,19)(20,21)(22,23,24,25)(27,28)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42)(43,44,45,46);(1,2,3,4)/CRV:12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1;1.1,2.1,3.1,4.1,5.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="40"
                            units="nonsi:electronvolt">-6.122 -6.098 -6.044 -5.992 -5.923 -5.760 -5.735 -5.705 -5.656 -5.337 -3.077 -2.579 -2.448 -2.423 -2.213 -2.101 -2.067 -1.835 -1.804 -1.674 -6.172 -6.115 -6.010 -5.960 -5.919 -5.873 -5.809 -5.678 -5.652 -5.359 -2.863 -2.817 -2.662 -2.647 -2.550 -2.344 -2.246 -2.146 -2.045 -1.864</array>
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                  </list>
               </module>
               <module cmlx:templateRef="orbital.energies" dictRef="cc:userDefinedModule">
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                            dictRef="cc:energy"
                            size="1040"
                            units="nonsi:electronvolt">-174.1174 -124.4957 -124.4890 -124.4812 -67.1569 -67.1565 -66.9617 -66.9606 -66.9229 -66.9193 -66.9013 -66.8451 -66.8411 -66.7810 -66.7793 -41.5655 -41.5655 -41.3992 -41.3942 -41.3473 -41.3432 -41.3417 -41.3282 -41.3234 -41.3123 -41.3119 -41.2394 -41.2239 -41.1955 -41.1894 -41.1788 -41.1739 -41.1542 -41.1526 -41.1507 -41.1414 -41.1271 -41.1066 -41.1038 -41.0799 -41.0664 -41.0654 -41.0628 -41.0550 -41.0502 -40.9956 -40.9896 -40.9378 -25.5359 -23.2431 -23.2322 -23.1402 -22.6656 -22.4228 -22.4047 -22.3319 -22.2756 -22.1921 -22.1784 -22.1756 -21.9863 -21.9838 -21.9382 -21.9121 -21.8608 -21.8544 -21.8096 -21.7866 -21.7783 -21.7669 -21.7462 -21.7318 -21.7295 -21.6953 -21.6167 -21.5721 -21.5699 -21.5422 -21.5350 -21.5310 -21.4808 -21.4364 -21.4178 -21.2945 -21.1960 -21.1526 -21.1065 -13.3474 -11.2129 -11.2096 -11.1325 -11.0794 -10.9215 -10.7234 -10.6347 -10.5443 -10.3747 -10.3023 -10.2293 -10.0871 -10.0764 -10.0075 -9.8044 -9.7677 -9.6584 -9.6418 -9.5907 -9.5566 -9.5564 -9.4985 -9.4389 -9.2738 -9.2372 -9.2367 -9.1725 -9.1616 -9.1362 -9.0906 -9.0654 -9.0494 -9.0188 -8.9812 -8.9542 -8.8443 -8.8253 -8.7786 -8.6761 -8.6734 -8.6649 -8.5943 -8.5705 -8.5365 -8.4770 -8.4370 -8.3884 -8.3678 -8.3397 -8.3228 -8.2948 -8.2557 -8.2213 -8.1691 -8.1537 -8.1037 -8.0864 -7.9874 -7.9823 -7.9290 -7.9088 -7.8886 -7.8298 -7.8257 -7.7059 -7.6033 -7.5827 -7.5578 -7.4989 -7.4626 -7.4545 -7.3303 -7.2794 -7.0823 -7.0779 -7.0678 -7.0476 -6.9606 -6.8187 -6.7802 -6.7250 -6.6758 -6.5895 -6.5663 -6.5183 -6.4754 -6.4716 -6.4106 -6.3816 -6.3195 -6.2877 -6.2535 -6.2310 -6.2303 -6.1840 -6.1717 -6.1559 -6.1218 -6.1153 -6.0980 -6.0436 -6.0095 -5.9918 -5.9604 -5.9232 -5.9193 -5.8726 -5.8095 -5.7604 -5.7345 -5.7050 -5.6781 -5.6562 -5.6522 -5.3590 -5.3365 -3.0768 -2.8632 -2.8175 -2.6623 -2.6471 -2.5792 -2.5495 -2.4476 -2.4227 -2.3445 -2.2456 -2.2126 -2.1462 -2.1006 -2.0669 -2.0450 -1.8641 -1.8346 -1.8255 -1.8039 -1.6794 -1.6742 -1.6169 -1.5506 -1.5472 -1.5010 -1.4920 -1.4076 -1.3633 -1.2910 -1.2312 -1.1529 -1.0856 -0.3298 -0.2132 -0.0578 0.1100 0.1792 0.1906 0.2721 0.3658 0.4821 0.4943 0.5365 0.5567 0.5803 0.5964 0.6322 0.6721 0.7866 0.9099 1.0330 1.0471 1.0849 1.2764 1.4198 1.5400 1.6121 1.7575 1.8899 2.1391 2.3677 2.4569 2.6756 2.6984 2.8430 2.8765 2.9243 2.9444 2.9942 3.2808 3.4537 3.5741 3.7160 3.7283 3.7657 3.7824 3.8983 3.8999 4.1482 4.1600 4.1830 4.1920 4.4619 4.6209 4.6891 4.7430 4.8575 4.9967 5.0863 5.1350 5.1876 5.2232 5.2675 5.4491 5.5058 5.5618 5.6153 5.6312 5.6733 5.7077 5.7408 5.9330 6.0921 6.1722 6.2545 6.3504 6.4496 6.5867 6.9386 7.0130 7.0743 7.0779 7.1520 7.2483 7.3427 7.3879 7.5466 7.7022 7.7668 7.7692 7.8378 7.9796 8.1218 8.2410 8.3792 8.4835 8.5256 8.5886 8.6003 8.7457 8.7649 8.8892 8.9213 8.9244 9.0972 9.3418 9.4256 9.4271 9.5784 9.6788 9.8864 10.0051 10.0097 10.3034 10.3327 10.4232 10.4922 10.5771 10.6517 10.7122 10.8389 10.9318 10.9619 10.9954 11.0076 11.1366 11.2644 11.2728 11.3001 11.5063 11.6368 11.9164 11.9738 12.0527 12.2104 12.3005 12.4265 12.7707 12.9501 13.0167 13.2158 13.2179 13.2808 13.3488 13.4954 13.7160 14.5233 14.6542 15.0381 15.3801 15.4790 15.5415 15.6219 15.7305 15.8082 15.9683 16.0919 16.1882 16.2696 16.3350 16.6024 17.0730 17.0958 17.1627 17.3419 17.4293 17.5826 17.6092 17.7018 17.8132 17.8446 17.9200 18.0228 18.0263 18.0719 18.1086 18.2441 18.4367 18.4875 18.4984 18.5406 18.6869 18.6966 18.9074 19.1086 19.3590 19.4987 19.5608 19.6038 19.6628 19.7549 20.0647 20.0900 20.1168 20.3464 20.4687 20.4920 20.7295 20.7368 20.7670 20.8769 21.0326 21.0527 21.2807 21.3970 21.4200 21.4517 21.6435 21.7042 21.8256 21.8703 21.9475 22.0932 22.1702 22.4346 22.5221 22.6576 22.6701 22.7571 22.8148 22.9453 22.9679 23.0736 23.2603 23.3049 23.4386 23.5234 23.6172 23.6503 23.8884 23.8969 24.0610 24.1025 24.2674 24.3015 24.4740 24.5737 24.5912 24.6017 25.0100 25.0108 25.0209 25.2807 25.3257 25.3916 25.5455 25.5507 25.6030 25.6882 25.8417 25.8615 26.0111 26.1145 26.2604 26.3115 26.4993 26.5292 26.6858 26.7599 26.8301 26.9473 26.9813 27.1152 27.1497 27.2902 27.3438 27.4725 27.5868 27.6430 27.7365 27.7472 27.9383 28.0583 28.1623 28.1871 28.4705 28.5037 28.6878 28.7706 29.1096 29.1335 29.3567 29.3904 29.6533 29.7295 29.8389 29.9761 30.0087 30.0154 30.1017 30.2186 30.2256 30.2565 30.4993 30.5675 30.6584 30.8053 30.9097 30.9318 31.0181 31.2193 31.2901 31.4253 31.5832 31.8125 31.8663 31.9722 31.9968 32.0094 32.1378 32.3246 32.3503 32.6362 32.6919 32.7398 32.7931 32.9161 32.9996 33.0085 33.1598 33.2412 33.3091 33.3590 33.4466 33.4608 33.4786 33.5354 33.6690 33.7456 33.8373 33.8822 33.9331 33.9532 34.0198 34.0597 34.0849 34.1915 34.2713 34.3086 34.3378 34.4719 34.5791 34.6459 34.6658 34.7324 34.8086 34.8602 34.9045 34.9616 35.0239 35.0677 35.1451 35.1950 35.2289 35.4400 35.4823 35.6705 35.7836 35.8326 35.8678 35.9958 36.0795 36.1082 36.2096 36.3096 36.3279 36.4906 36.5317 36.6600 36.6965 36.8105 36.9345 36.9789 37.0621 37.0782 37.1047 37.2028 37.3649 37.4548 37.4770 37.6108 37.6949 37.7135 37.7924 37.8550 38.0171 38.0180 38.1175 38.1243 38.2021 38.2907 38.3017 38.4353 38.5094 38.5255 38.7123 38.7711 38.8132 38.9217 39.0190 39.0571 39.1896 39.4831 39.6421 39.7321 39.8020 39.9810 40.1818 40.2130 40.2707 40.3318 40.5334 40.5518 40.6730 40.7595 40.7875 40.9281 41.1152 41.2106 41.2242 41.4676 41.6029 41.6416 41.8021 41.8035 41.9323 41.9833 42.0638 42.0670 42.1381 42.1944 42.2976 42.6735 42.7826 42.8592 42.8715 43.0935 43.2528 43.3491 43.4443 43.6792 43.9256 44.1098 44.1539 44.5260 44.6897 44.7304 44.8535 44.9199 45.0346 45.4260 45.5275 46.3868 46.4099 46.6934 46.8876 47.1988 47.2757 47.5337 47.6440 47.7487 48.1472 48.2971 48.3672 48.7012 48.8541 49.0233 49.1938 49.3005 49.4587 49.6966 49.8391 49.9630 50.0335 50.5235 50.5356 50.6818 51.0984 51.3243 51.4376 51.6457 51.7049 52.0877 52.1108 52.2798 52.4261 52.6225 52.6690 52.7439 52.8001 53.0625 53.2029 53.2978 53.3500 53.7012 53.7182 54.0583 54.1834 54.4622 54.5544 54.9001 54.9807 55.2744 55.5600 55.6271 55.8033 55.8295 56.1239 56.1512 56.3944 56.5593 56.7513 56.7827 57.0200 57.4169 57.5092 57.9246 57.9765 58.0990 58.2261 58.3292 58.4554 58.4948 58.9221 58.9298 59.2978 59.4283 59.6166 59.7434 60.0336 60.4735 60.5557 60.8186 61.2454 61.5235 61.5395 61.7869 62.2852 62.3315 62.5909 62.7451 63.0632 63.3889 63.7716 64.3358 64.6255 64.7482 64.9804 65.1767 65.2204 65.3252 65.4599 65.8155 65.9380 66.1327 66.4110 67.1296 67.4019 67.4431 67.6294 67.7102 68.0228 68.1267 68.7764 69.0026 69.0524 69.4326 70.0416 70.5783 70.8202 71.0668 72.2475 72.4797 72.6351 72.8576 73.4604 73.4864 74.2045 75.6361 76.8241 77.7946 77.8960 78.6667 78.8368 79.2756 79.8254 81.5405 82.4800 84.2410 84.5362 84.6906 84.7475 85.1052 85.5110 85.8529 86.2791 86.7760 86.8549 90.0209 90.5165 90.7225 90.7423 91.2718 91.2919 91.8532 92.2903 92.4208 92.8650 92.8690 93.1761 93.3109 93.3639 118.7763 120.7068 121.8304 122.3789 122.5564 122.8899 123.1115 123.1986 123.3033 123.3925 124.1475 124.2007 124.5643 124.6509 125.0797 125.1421 125.4088 125.9577 126.2985 126.6065 126.6435 126.7478 127.2151 127.3896 127.4495 127.6249 127.6837 128.2212 128.3534 128.8730 129.1812 129.3677 129.3863 129.5637 129.7187 129.9209 130.0078 130.2785 130.3765 130.7015 130.8635 130.9641 131.1042 131.2886 131.4055 131.6469 131.8010 132.0467 132.0711 132.1509 132.2997 132.3718 132.6126 132.8389 132.8909 132.9770 133.1216 133.5062 133.7800 133.8697 134.0606 134.2348 134.3719 134.3740 134.9420 134.9868 135.6731 135.7159 135.9482 136.2635 136.3298 136.5869 137.1788 137.5886 137.7943 138.0014 138.0534 138.3807 138.6034 138.8729 139.1549 139.4693 139.7430 139.7624 140.1357 140.1906 140.7959 141.2050 141.4480 141.9781 142.4823 142.6931 143.4207 143.6634 144.0755 144.2325 144.4752 144.6145 144.7173 144.8785 145.1529 145.6132 146.4351 146.8135 146.9786 147.8461 148.1324 148.5116 148.7730 149.0821 149.2551 149.3330 149.6312 150.1547 150.8480 151.2169 151.9391 152.1008 154.8877 157.0112 159.0415 160.2717 160.9177 161.5517 162.2535 163.2205 163.4416 164.3659 164.6981 165.0492 165.4432 166.4363 166.4661 167.4681 169.2982 169.8033 170.1535 170.5293 173.2449 173.7858 173.8759 174.8159 176.6685 177.0869 177.2975 178.2676 178.3124 179.9134 180.4144 182.4434 316.8407 326.4183 327.6849 356.9901 915.4770 916.7051 917.4321 918.2140 918.8346 919.6489 921.0567 922.7576 923.0356 924.2234 924.6553 926.4811 927.4320 928.2930 931.8906 934.0814 934.8223 936.5044 937.2557 937.4657 938.0877 940.5141 941.4316 941.4577 943.5384 944.3201 946.0297 946.3440 949.0348 949.7145 953.3036 956.5503 965.1158 969.2093 969.8990 971.2557 979.7195 980.1066 982.7075</array>
                  </list>
               </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="51">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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Mo P Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">2.2877 2.1452 2.2877 2.2696 2.1877 2.2479 2.2706 2.2168 2.2168 2.2706 2.2479 2.1877 -1.0376 -0.9938 -1.0376 -1.0329 -0.8594 -0.9515 -0.8594 -0.9209 -0.7030 -0.9160 -0.9287 -0.9173 -0.9173 -0.9287 -0.9160 -0.7030 -0.8922 -0.9547 -0.8922 -0.9355 -0.9214 -0.9349 -0.9253 -0.7379 -0.7379 -0.9253 -0.9349 -0.9214 -0.7517 -0.7863 -0.7517 -0.7763 -0.7863 -0.7690 -0.7757 -0.7791 -0.7791 -0.7757 -0.7690</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="51">1.9230 2.5218 1.9230 1.9393 1.9719 1.9399 1.9231 1.9836 1.9836 1.9231 1.9399 1.9719 1.9000 1.9016 1.9000 1.8970 1.9574 1.9404 1.9574 1.9374 1.9798 1.9383 1.9387 1.9385 1.9385 1.9387 1.9383 1.9798 1.9529 1.9431 1.9529 1.9441 1.9428 1.9446 1.9446 1.9691 1.9691 1.9446 1.9446 1.9428 1.9694 1.9647 1.9694 1.9660 1.9647 1.9682 1.9663 1.9646 1.9646 1.9663 1.9682</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="51">6.1088 7.5141 6.1088 6.1049 6.1275 6.1161 6.1086 6.1047 6.1047 6.1086 6.1161 6.1275 5.0995 5.0551 5.0995 5.0976 4.8742 4.9852 4.8742 4.9580 4.6904 4.9531 4.9654 4.9527 4.9527 4.9654 4.9531 4.6904 4.9129 4.9842 4.9129 4.9644 4.9515 4.9637 4.9548 4.7382 4.7382 4.9548 4.9637 4.9515 4.7509 4.7923 4.7509 4.7798 4.7923 4.7698 4.7791 4.7852 4.7852 4.7791 4.7698</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="51">3.6805 0.8189 3.6805 3.6861 3.7129 3.6961 3.6977 3.6949 3.6949 3.6977 3.6961 3.7129 0.0381 0.0371 0.0381 0.0384 0.0278 0.0260 0.0278 0.0254 0.0329 0.0246 0.0246 0.0260 0.0260 0.0246 0.0246 0.0329 0.0264 0.0274 0.0264 0.0270 0.0271 0.0266 0.0259 0.0306 0.0306 0.0259 0.0266 0.0271 0.0314 0.0293 0.0314 0.0305 0.0293 0.0311 0.0302 0.0293 0.0293 0.0302 0.0311</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="51">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 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="51">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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">Mo P Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="51">3.182892 2.002814 3.182892 3.178687 3.140740 3.165458 3.165853 3.155844 3.155844 3.165853 3.165458 3.140740 -1.121934 -1.072933 -1.121934 -1.128658 -1.142141 -1.220700 -1.142141 -1.208809 -0.990957 -1.207586 -1.202312 -1.204811 -1.204811 -1.202312 -1.207586 -0.990957 -1.162702 -1.201386 -1.162702 -1.200041 -1.192333 -1.192308 -1.194109 -1.013568 -1.013568 -1.194109 -1.192308 -1.192333 -1.023081 -1.063401 -1.023081 -1.052894 -1.063401 -1.044092 -1.051763 -1.051730 -1.051730 -1.051763 -1.044092</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="51">2.380878 1.585183 2.380878 2.371892 2.358370 2.367819 2.367824 2.368618 2.368618 2.367824 2.367819 2.358370 -0.871158 -0.838118 -0.871158 -0.878117 -0.907268 -0.920803 -0.907268 -0.930484 -0.776575 -0.925024 -0.917201 -0.918516 -0.918516 -0.917201 -0.925024 -0.776575 -0.961492 -0.953442 -0.961492 -0.963128 -0.958928 -0.963532 -0.977805 -0.803882 -0.803882 -0.977805 -0.963532 -0.958928 -0.805055 -0.858762 -0.805055 -0.839920 -0.858762 -0.826161 -0.834088 -0.854592 -0.854592 -0.834088 -0.826161</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="51">2.479534 1.572253 2.479534 2.467713 2.433133 2.458748 2.450935 2.463637 2.463637 2.450935 2.458748 2.433133 -0.899179 -0.871229 -0.899179 -0.907138 -0.950096 -1.008562 -0.950096 -1.023405 -0.783897 -1.013597 -1.030702 -0.993843 -0.993843 -1.030702 -1.013597 -0.783897 -0.982542 -1.010707 -0.982542 -1.024748 -0.994962 -1.026501 -1.016567 -0.790786 -0.790786 -1.016567 -1.026501 -0.994962 -0.761258 -0.825853 -0.761258 -0.802026 -0.825853 -0.785441 -0.787058 -0.839781 -0.839781 -0.787058 -0.785441</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.71408647 -1.71172087 0.00000000</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">1.85469885</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.67559143 -1.01149600 0.00000000 14.48767823 -0.00000000 6.18791320</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-316.3342</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">400.3182</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-117.8167</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-348.2811</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-58.5446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-440.6583</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:37  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:38  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:38  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:39  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Molybdenum (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:40  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb12-2023 13:10:40  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">Feb12-2023 13:10:41  Nodes: 1  Procs: 24</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-7</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-15.55206619</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-15.95844656</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-15.82429492</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-16.08690492</scalar>
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</module>
