<?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">Jul07-2020 16:13:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.6714"
                        y3="2.8100"
                        z3="3.9329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5771"
                        y3="8.3769"
                        z3="2.7570"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="-3.4303"
                        y3="3.9982"
                        z3="3.6460"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-2.3010"
                        y3="2.2040"
                        z3="6.1716"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.6319"
                        y3="0.1454"
                        z3="1.2511"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.1684"
                        y3="6.7441"
                        z3="4.4458"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.3793"
                        y3="5.6281"
                        z3="1.0652"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.2767"
                        y3="-1.1179"
                        z3="0.0212"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.9246"
                        y3="10.6249"
                        z3="1.0131"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="-3.0246"
                        y3="9.9556"
                        z3="2.3712"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="-5.6043"
                        y3="-0.6975"
                        z3="0.4073"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="-5.3422"
                        y3="6.7019"
                        z3="2.8780"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="-6.2884"
                        y3="2.9355"
                        z3="1.9976"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-3.9268"
                        y3="6.4370"
                        z3="0.7663"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.0266"
                        y3="7.0668"
                        z3="5.2955"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.0187"
                        y3="8.7139"
                        z3="4.1342"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-5.2554"
                        y3="3.2531"
                        z3="0.2467"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="-2.9576"
                        y3="0.7635"
                        z3="2.8255"/>
                  <atom elementType="Mo"
                        id="a19"
                        x3="-0.4061"
                        y3="3.0772"
                        z3="4.8893"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-5.3135"
                        y3="0.7981"
                        z3="-0.8150"/>
                  <atom elementType="O"
                        id="a21"
                        x3="2.6378"
                        y3="0.6906"
                        z3="3.9505"/>
                  <atom elementType="O"
                        id="a22"
                        x3="-3.4292"
                        y3="5.9781"
                        z3="3.6837"/>
                  <atom elementType="O"
                        id="a23"
                        x3="-4.1682"
                        y3="2.4715"
                        z3="2.5770"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-2.2958"
                        y3="2.3263"
                        z3="3.9776"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-1.3283"
                        y3="-0.0293"
                        z3="2.9979"/>
                  <atom elementType="Mo"
                        id="a26"
                        x3="-1.5416"
                        y3="6.9939"
                        z3="4.3831"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-3.9856"
                        y3="-0.1397"
                        z3="3.9706"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.1294"
                        y3="8.5392"
                        z3="1.3436"/>
                  <atom elementType="O"
                        id="a29"
                        x3="-4.3329"
                        y3="3.7701"
                        z3="5.1577"/>
                  <atom elementType="O"
                        id="a30"
                        x3="0.3942"
                        y3="2.6024"
                        z3="3.3037"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-6.8599"
                        y3="6.7803"
                        z3="1.5504"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-7.9921"
                        y3="3.8057"
                        z3="1.3679"/>
                  <atom elementType="O"
                        id="a33"
                        x3="1.0050"
                        y3="0.2178"
                        z3="1.7385"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.1074"
                        y3="3.9793"
                        z3="5.9700"/>
                  <atom elementType="O"
                        id="a35"
                        x3="-6.5183"
                        y3="1.2067"
                        z3="1.5990"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-4.0967"
                        y3="10.6095"
                        z3="3.9403"/>
                  <atom elementType="O"
                        id="a37"
                        x3="0.0753"
                        y3="1.0114"
                        z3="5.2308"/>
                  <atom elementType="O"
                        id="a38"
                        x3="0.9245"
                        y3="-1.4798"
                        z3="4.1688"/>
                  <atom elementType="Mo"
                        id="a39"
                        x3="0.9406"
                        y3="0.2401"
                        z3="3.7531"/>
                  <atom elementType="O"
                        id="a40"
                        x3="-1.5501"
                        y3="11.3107"
                        z3="2.6505"/>
                  <atom elementType="O"
                        id="a41"
                        x3="-5.6599"
                        y3="-1.4038"
                        z3="2.2416"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.6869"
                        y3="9.8352"
                        z3="4.0841"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-1.5121"
                        y3="4.5688"
                        z3="4.4133"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.0677"
                        y3="-0.9053"
                        z3="2.8809"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-1.5079"
                        y3="2.6314"
                        z3="6.5577"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-2.6433"
                        y3="6.6200"
                        z3="6.0774"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.9915"
                        y3="6.6327"
                        z3="2.6584"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-5.1384"
                        y3="4.6328"
                        z3="2.6445"/>
                  <atom elementType="O"
                        id="a49"
                        x3="-2.4338"
                        y3="4.4299"
                        z3="1.6532"/>
                  <atom elementType="O"
                        id="a50"
                        x3="-1.3975"
                        y3="2.1354"
                        z3="1.2186"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.4391"
                        y3="6.1684"
                        z3="5.7250"/>
                  <atom elementType="O"
                        id="a52"
                        x3="-4.6994"
                        y3="-1.9429"
                        z3="-0.4514"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.9125"
                        y3="3.1559"
                        z3="4.4727"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.8251"
                        y3="3.0748"
                        z3="1.3142"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.6842"
                        y3="2.2184"
                        z3="1.9085"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.2264"
                        y3="1.7083"
                        z3="-0.3677"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-4.3474"
                        y3="3.4525"
                        z3="0.5628"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.7672"
                        y3="5.1057"
                        z3="1.9490"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.3187"
                        y3="7.2061"
                        z3="0.9257"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-1.6529"
                        y3="7.8012"
                        z3="1.8924"/>
                  <atom elementType="H"
                        id="a61"
                        x3="0.0577"
                        y3="0.2501"
                        z3="1.4804"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.1410"
                        y3="5.1407"
                        z3="6.0840"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-7.2476"
                        y3="5.8536"
                        z3="1.2912"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-8.5149"
                        y3="3.1090"
                        z3="0.8451"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.2860"
                        y3="12.0441"
                        z3="2.0386"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
               </bondArray>
               <formula concise="H18Mo9O38"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1471.437199999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)41-9(36,37)42(4(21,22,23)24)5(25,26,39-2(13,14,15)16)43(9)7(29,30,31,32)44(9)6(27,28,45(8)9)40-3(17,18,19)20;;/h10,13-15,17-18,21,25,29-31,33-34,36H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;26;39;11;19;10;13;14;50;1;45;17;20;28;31;32;33;34;36;40;41;46;49;2;5;6;8;9;15;16;21;22;23;24;25;27;29;30;35;37;38;43;47;48;52/rA:65nOOMoHOO1HO1O1MoMoMoMoOO1O1OMoMoOO1O3O3O3O1MoO1OO1O1OOOOO1OOO1MoOOHOHOOO1O3OOHO1HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s5s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s28;s33;s34;s31;s32;s40;/rC:-6.6714,2.81,3.9329;-4.5771,8.3769,2.757;-3.4303,3.9982,3.646;-2.301,2.204,6.1716;-3.6319,.1454,1.2511;-6.1684,6.7441,4.4458;-3.3793,5.6281,1.0652;-7.2767,-1.1179,.0212;-3.9246,10.6249,1.0131;-3.0246,9.9556,2.3712;-5.6043,-.6975,.4073;-5.3422,6.7019,2.878;-6.2884,2.9355,1.9976;-3.9268,6.437,.7663;-.0266,7.0668,5.2955;-2.0187,8.7139,4.1342;-5.2554,3.2531,.2467;-2.9576,.7635,2.8255;-.4061,3.0772,4.8893;-5.3135,.7981,-.815;2.6378,.6906,3.9505;-3.4292,5.9781,3.6837;-4.1682,2.4715,2.577;-2.2958,2.3263,3.9776;-1.3283,-.0293,2.9979;-1.5416,6.9939,4.3831;-3.9856,-.1397,3.9706;-2.1294,8.5392,1.3436;-4.3329,3.7701,5.1577;.3942,2.6024,3.3037;-6.8599,6.7803,1.5504;-7.9921,3.8057,1.3679;1.005,.2178,1.7385;1.1074,3.9793,5.97;-6.5183,1.2067,1.599;-4.0967,10.6095,3.9403;.0753,1.0114,5.2308;.9245,-1.4798,4.1688;.9406,.2401,3.7531;-1.5501,11.3107,2.6505;-5.6599,-1.4038,2.2416;-4.6869,9.8352,4.0841;-1.5121,4.5688,4.4133;-5.0677,-.9053,2.8809;-1.5079,2.6314,6.5577;-2.6433,6.62,6.0774;-.9915,6.6327,2.6584;-5.1384,4.6328,2.6445;-2.4338,4.4299,1.6532;-1.3975,2.1354,1.2186;-3.4391,6.1684,5.725;-4.6994,-1.9429,-.4514;-5.9125,3.1559,4.4727;-1.8251,3.0748,1.3142;-.6842,2.2184,1.9085;-5.2264,1.7083,-.3677;-4.3474,3.4525,.5628;-1.7672,5.1057,1.949;-3.3187,7.2061,.9257;-1.6529,7.8012,1.8924;.0577,.2501,1.4804;1.141,5.1407,6.084;-7.2476,5.8536,1.2912;-8.5149,3.109,.8451;-1.286,12.0441,2.0386;/R:/0/N:39,10,11,26,12,18,13,19,3,33,21,38,28,36,40,9,20,41,8,52,46,15,16,47,31,6,25,27,1,17,32,35,34,45,30,49,29,37,2,5,43,22,48,23,24;14;50/E:(11,12)(13,14,15)(17,18)(19,20)(22,23,24)(27,28)(29,30,31)(33,34);;/CRV:9.7,11.1,12.1,16.1,19.1,20.1,22.1,23.1,24.1,26.1,27.1,28.1,32.1,35.1,37.1,42.3,43.3,44.3,45.3;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="253" startLine="251">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="257" startLine="255">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="266" startLine="259">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul07-2020 16:12:59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="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">Jul07-2020 16:12:58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Molybdenum</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">4p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jul07-2020 16:12:58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.25414367</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16008848</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">0.02787894</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">0.16008848</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02787894</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29983510</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">0.06645749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.662748"
                                 y3="2.79466"
                                 z3="3.897343"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.581827"
                                 y3="8.347716"
                                 z3="2.77035"/>
                           <atom elementType="Mo"
                                 id="a3"
                                 x3="-3.428477"
                                 y3="4.004354"
                                 z3="3.647995"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-2.260016"
                                 y3="2.175064"
                                 z3="6.202182"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.63184"
                                 y3="0.124117"
                                 z3="1.27261"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.152085"
                                 y3="6.742194"
                                 z3="4.427303"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-3.457622"
                                 y3="5.582739"
                                 z3="0.984181"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.294965"
                                 y3="-1.062009"
                                 z3="0.029339"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.775396"
                                 y3="10.438917"
                                 z3="0.975024"/>
                           <atom elementType="Mo"
                                 id="a10"
                                 x3="-2.989845"
                                 y3="9.879854"
                                 z3="2.398729"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="-5.613626"
                                 y3="-0.706959"
                                 z3="0.419072"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-5.334823"
                                 y3="6.698603"
                                 z3="2.897934"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.268068"
                                 y3="2.943503"
                                 z3="1.992704"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.041836"
                                 y3="6.378991"
                                 z3="0.722974"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.015819"
                                 y3="7.030419"
                                 z3="5.301515"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.037141"
                                 y3="8.732538"
                                 z3="4.22405"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.236798"
                                 y3="3.344562"
                                 z3="0.287034"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.935638"
                                 y3="0.765571"
                                 z3="2.821912"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.406963"
                                 y3="3.115333"
                                 z3="4.88025"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.231104"
                                 y3="0.695251"
                                 z3="-0.886751"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="2.645486"
                                 y3="0.768953"
                                 z3="3.953556"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="-3.445326"
                                 y3="5.993567"
                                 z3="3.705177"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="-4.166074"
                                 y3="2.478151"
                                 z3="2.578871"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-2.271951"
                                 y3="2.349507"
                                 z3="3.969909"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-1.303411"
                                 y3="-0.002741"
                                 z3="3.000196"/>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="-1.552835"
                                 y3="7.008365"
                                 z3="4.436853"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-3.948589"
                                 y3="-0.108156"
                                 z3="3.986418"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.066521"
                                 y3="8.396727"
                                 z3="1.55757"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-4.331033"
                                 y3="3.770862"
                                 z3="5.146037"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="0.39105"
                                 y3="2.658218"
                                 z3="3.320355"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-6.843258"
                                 y3="6.755068"
                                 z3="1.618872"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-7.911234"
                                 y3="3.847881"
                                 z3="1.378966"/>
                           <atom elementType="O"
                                 id="a33"
                                 x3="1.031877"
                                 y3="0.266865"
                                 z3="1.741728"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="1.027674"
                                 y3="4.04498"
                                 z3="5.921369"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="-6.489681"
                                 y3="1.258747"
                                 z3="1.569525"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="-4.102617"
                                 y3="10.648765"
                                 z3="3.853212"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="0.080209"
                                 y3="1.084102"
                                 z3="5.230626"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="0.969021"
                                 y3="-1.412864"
                                 z3="4.176571"/>
                           <atom elementType="Mo"
                                 id="a39"
                                 x3="0.967436"
                                 y3="0.292483"
                                 z3="3.749111"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="-1.5526"
                                 y3="11.19438"
                                 z3="2.64728"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-5.739049"
                                 y3="-1.310086"
                                 z3="2.284843"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.698798"
                                 y3="9.905996"
                                 z3="4.107707"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.516004"
                                 y3="4.582655"
                                 z3="4.412249"/>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.127749"
                                 y3="-0.834077"
                                 z3="2.918964"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-1.482878"
                                 y3="2.6698"
                                 z3="6.543247"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-2.615398"
                                 y3="6.583756"
                                 z3="6.137552"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.090032"
                                 y3="6.696159"
                                 z3="2.682255"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-5.148081"
                                 y3="4.641182"
                                 z3="2.658649"/>
                           <atom elementType="O"
                                 id="a49"
                                 x3="-2.467974"
                                 y3="4.464761"
                                 z3="1.655605"/>
                           <atom elementType="O"
                                 id="a50"
                                 x3="-1.439404"
                                 y3="2.063314"
                                 z3="1.094235"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.4436"
                                 y3="6.165185"
                                 z3="5.823978"/>
                           <atom elementType="O"
                                 id="a52"
                                 x3="-4.755475"
                                 y3="-2.032052"
                                 z3="-0.345861"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.957915"
                                 y3="3.188108"
                                 z3="4.485485"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.833828"
                                 y3="3.015175"
                                 z3="1.143322"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.675734"
                                 y3="2.170131"
                                 z3="1.714649"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.079641"
                                 y3="1.621317"
                                 z3="-0.522687"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.335637"
                                 y3="3.606114"
                                 z3="0.587642"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.791242"
                                 y3="5.143744"
                                 z3="1.923825"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.426122"
                                 y3="7.150913"
                                 z3="0.777352"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.596449"
                                 y3="7.709126"
                                 z3="2.192222"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="0.087872"
                                 y3="0.251542"
                                 z3="1.46925"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="0.92635"
                                 y3="5.090824"
                                 z3="5.965692"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-7.24358"
                                 y3="5.871299"
                                 z3="1.406409"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-8.434417"
                                 y3="3.227646"
                                 z3="0.818254"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-1.315946"
                                 y3="11.865062"
                                 z3="1.972637"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a47 a60" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)36-8(30,31)37-3(15,16,17)35-41-34-2(12,13,14)33-5(37,21,22)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12-13,15,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </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">-16.30457414</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11817125</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">0.01953062</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.11817125</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01953062</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.31699431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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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>
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                                 y3="2.803935"
                                 z3="3.864168"/>
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                                 y3="6.693995"
                                 z3="2.89254"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.243069"
                                 y3="2.947771"
                                 z3="1.983513"/>
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                                 y3="6.993511"
                                 z3="5.273139"/>
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                                 x3="-2.013021"
                                 y3="8.714482"
                                 z3="4.168772"/>
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                                 id="a17"
                                 x3="-5.207872"
                                 y3="3.357917"
                                 z3="0.308505"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.93173"
                                 y3="0.747742"
                                 z3="2.834976"/>
                           <atom elementType="Mo"
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                                 x3="-0.414871"
                                 y3="3.112347"
                                 z3="4.892447"/>
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                                 x3="-1.30576"
                                 y3="-0.015639"
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                                 x3="-1.513437"
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                                 x3="-3.952163"
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                                 z3="6.544841"/>
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                                 x3="-1.826584"
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                                 id="a55"
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
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                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)36-8(32,33)37(3(16,17,18)19)5(23,24,35-2(12,13,14)15)40(8)6(25,26,27,28)38(8)4(20,21,22)39(7)8;2-1(3,4)5;;/h9,12-14,16,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.32747183</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06259870</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">0.01498220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.06259870</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01498220</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07144910</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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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">
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                                 y3="2.8038"
                                 z3="3.864832"/>
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                                 z3="3.641648"/>
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                                 z3="1.101461"/>
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                                 x3="-3.01948"
                                 y3="9.898465"
                                 z3="2.416275"/>
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                                 y3="-0.709214"
                                 z3="0.404949"/>
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                                 y3="6.690657"
                                 z3="2.895149"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.242537"
                                 y3="2.942558"
                                 z3="1.98582"/>
                           <atom elementType="O"
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                                 x3="-4.015201"
                                 y3="6.37208"
                                 z3="0.723773"/>
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                                 x3="0.028322"
                                 y3="6.980165"
                                 z3="5.268894"/>
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                                 x3="-2.000667"
                                 y3="8.714627"
                                 z3="4.167999"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.217819"
                                 y3="3.34612"
                                 z3="0.311261"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.931831"
                                 y3="0.745342"
                                 z3="2.833704"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.419841"
                                 y3="3.116203"
                                 z3="4.884831"/>
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                                 x3="-5.20312"
                                 y3="0.71667"
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                                 x3="2.631494"
                                 y3="0.775071"
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                                 x3="-3.436171"
                                 y3="5.994074"
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                                 x3="-4.166642"
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                                 y3="-0.013114"
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                                 x3="-1.511855"
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                                 z3="4.41358"/>
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                                 x3="-3.951054"
                                 y3="-0.09957"
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                                 x3="-2.202662"
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                                 z3="1.403529"/>
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                                 y3="6.733675"
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                                 x3="-7.821575"
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                                 x3="-4.016558"
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                                 x3="0.053102"
                                 y3="1.124556"
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                                 x3="0.960385"
                                 y3="-1.403378"
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                                 y3="0.289814"
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                                 x3="-1.616917"
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                                 y3="-1.320312"
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                                 x3="-4.612519"
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                                 y3="-0.872102"
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                                 x3="-1.487124"
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                                 x3="-1.468954"
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                                 x3="-3.41114"
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                                 id="a54"
                                 x3="-1.87706"
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                                 id="a55"
                                 x3="-0.692014"
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                                 id="a56"
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                        <bondArray>
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                           <bond atomRefs2="a3 a23" order="S"/>
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                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)36-8(32,33)37(3(16,17,18)19)5(23,24,35-2(12,13,14)15)40(8)6(25,26,27,28)38(8)4(20,21,22)39(7)8;2-1(3,4)5;;/h9,12-14,16,23,25-27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.33664544</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="3.333701"
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                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                           <bond atomRefs2="a26 a46" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)36-8(32,33)37(3(16,17,18)19)5(23,24,35-2(12,13,14)15)40(8)6(25,26,27,28)38(8)4(20,21,22)39(7)8;2-1(3,4)5;;/h9,12-14,16,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.34273891</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04726060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00725202</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.04726060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10272213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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">
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                                 y3="2.799436"
                                 z3="3.850942"/>
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                                 z3="2.420197"/>
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                                 y3="-0.728088"
                                 z3="0.359922"/>
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                                 y3="6.682674"
                                 z3="2.918599"/>
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                                 z3="1.981618"/>
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                                 x3="-3.998815"
                                 y3="6.439664"
                                 z3="0.763426"/>
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                                 x3="-1.960086"
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                                 z3="4.152816"/>
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                                 id="a17"
                                 x3="-5.226815"
                                 y3="3.30851"
                                 z3="0.319278"/>
                           <atom elementType="Mo"
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                                 x3="-2.940567"
                                 y3="0.724955"
                                 z3="2.844694"/>
                           <atom elementType="Mo"
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                                 x3="-0.44255"
                                 y3="3.127923"
                                 z3="4.850754"/>
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                                 z3="-0.815339"/>
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                                 x3="-3.46958"
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                                 y3="-0.028049"
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                                 id="a54"
                                 x3="-1.79327"
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)36-8(32,33)37(3(16,17,18)19)5(23,24,35-2(12,13,14)15)40(8)6(25,26,27,28)38(8)4(20,21,22)39(7)8;2-1(3,4)5;;/h9,12-14,16,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.34774550</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-5.191673"
                                 y3="3.275201"
                                 z3="0.310767"/>
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                                 x3="-2.947365"
                                 y3="0.696062"
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                           <bond atomRefs2="a10 a16" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)31-7(26,27,28)36-8(29,30)35-4(17,18,34-6(23,24,25)32-2(12,13)33-41-37-6)40(8)5(19,20,21,22)38(8)3(14,15,16)39(7)8;2-1(3,4)5;;/h9,12,17,19-21,23-24,26-27,29H;2-3H;2*1H2">
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                  </module>
               </module>
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                  <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">-16.35096637</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a10 a16" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)33-5(20,21,22,23)35-4(18,19)36-8(31,32)37-7(28,29,30,34-2(12,13)14)39(8)3(15,16,17)38(8)6(24,25,26,27)40(4)8;2-1(3,4)5;;/h9,12,18,20-22,24-26,28-29,31H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.35498801</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-5.159998"
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                           <bond atomRefs2="a10 a16" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)33-5(20,21,22,23)35-4(18,19)36-8(31,32)37-7(28,29,30,34-2(12,13)14)39(8)3(15,16,17)38(8)6(24,25,26,27)40(4)8;2-1(3,4)5;;/h9,12,18,20-22,24-26,28-29,31H;2-3H;2*1H2">
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                        </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">-16.35859501</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02465686</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">0.00581575</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">0.02465686</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00581575</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13104152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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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">
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                                 y3="2.736193"
                                 z3="3.809935"/>
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                                 z3="3.621226"/>
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                                 y3="10.731487"
                                 z3="1.251259"/>
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                                 y3="9.921264"
                                 z3="2.481357"/>
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                                 y3="-0.80156"
                                 z3="0.322858"/>
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                                 y3="6.700634"
                                 z3="2.949598"/>
                           <atom elementType="Mo"
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                                 z3="1.947501"/>
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                                 x3="-4.079552"
                                 y3="6.484939"
                                 z3="0.760762"/>
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                                 y3="6.857158"
                                 z3="5.10244"/>
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                                 x3="-1.87615"
                                 y3="8.732563"
                                 z3="4.110823"/>
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                                 id="a17"
                                 x3="-5.130633"
                                 y3="3.213884"
                                 z3="0.310774"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.955199"
                                 y3="0.690368"
                                 z3="2.870862"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.484031"
                                 y3="3.115127"
                                 z3="4.816384"/>
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                                 y3="0.722308"
                                 z3="-0.83881"/>
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                                 y3="0.81758"
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                                 x3="-3.519901"
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                                 x3="-1.338257"
                                 y3="-0.068972"
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                                 x3="-1.508973"
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                                 z3="4.33278"/>
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                                 x3="-4.000347"
                                 y3="-0.14064"
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                                 x3="-2.229301"
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                                 x3="-7.700316"
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                                 x3="-3.907236"
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                                 x3="-0.023425"
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                                 x3="0.922153"
                                 y3="-1.355499"
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                                 y3="0.28408"
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                                 x3="-5.710422"
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                                 x3="-4.285974"
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                                 x3="-1.405655"
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                                 z3="6.006757"/>
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                                 z3="1.184727"/>
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                                 x3="-3.40744"
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                                 id="a54"
                                 x3="-1.897361"
                                 y3="2.958011"
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                                 id="a55"
                                 x3="-0.697501"
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                                 id="a56"
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                        <bondArray>
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                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a46 a51" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;4*+1;2*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)33-5(20,21,22,23)35-4(18,19)36-8(31,32)37-7(28,29,30,34-2(12,13)14)39(8)3(15,16,17)38(8)6(24,25,26,27)40(4)8;2-1(3,4)5;;/h9,12,18,20-22,24-26,28-29,31H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36297696</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 z3="2.962783"/>
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                                 x3="-5.095434"
                                 y3="3.20453"
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                                 y3="0.683222"
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                           <bond atomRefs2="a10 a16" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
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                           <bond atomRefs2="a32 a64" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)31-7(26,27,28)36-8(29,30)35-4(17,18,34-6(23,24,25)32-2(12,13)33-41-37-6)40(8)5(19,20,21,22)38(8)3(14,15,16)39(7)8;2-1(3,4)5;;/h9,12,17,19-21,23-24,26-27,29H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.36603184</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01341929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01341929</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342225</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.23389415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="-0.838745"
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                                 z3="2.992906"/>
                           <atom elementType="Mo"
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                                 y3="2.869224"
                                 z3="1.931291"/>
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                                 x3="-5.066965"
                                 y3="3.206346"
                                 z3="0.309124"/>
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                                 x3="-2.955495"
                                 y3="0.682823"
                                 z3="2.869721"/>
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                                 z3="4.79437"/>
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                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)31-7(26,27,28)36-8(29,30)35-4(17,18,34-6(23,24,25)32-2(12,13)33-41-37-6)40(8)5(19,20,21,22)38(8)3(14,15,16)39(7)8;2-1(3,4)5;;/h9,12,17,19-21,23-24,26-27,29H;2-3H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.36813621</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 z3="1.936145"/>
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                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;11;19;26;10;13;28,47,60;14;50;1;45;17;20;31;32;33;34;36;40;41;46;49;2;5;6;8;9;15;16;21;22;23;24;25;27;29;30;35;37;38;43;48;52/E:;;;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1OO3O3O1MoO1OO1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHH2HHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s28s47;s33;s34;s31;s32;s40;/rC:-6.728,2.6656,3.7805;-4.6883,8.4421,2.7594;-3.5196,4.0073,3.6557;-1.0582,1.9924,7.0094;-3.6081,.0516,1.3169;-6.1469,6.8363,4.5489;-3.6303,5.6839,1.0198;-7.1122,-1.1216,-.3539;-3.9267,10.7991,1.2522;-3.0501,9.8987,2.4285;-5.4856,-.8166,.2292;-5.3061,6.7487,3.0212;-6.1398,2.8623,1.9361;-4.1885,6.5008,.8077;.0828,6.9057,5.0226;-1.9071,8.7224,4.0652;-5.0455,3.1974,.3112;-2.9561,.6856,2.8719;-.5338,3.0751,4.7855;-4.9739,.6963,-.8933;2.5425,.7534,4.1634;-3.5884,6.0876,3.6875;-4.2921,2.4089,2.7041;-2.3196,2.3656,3.967;-1.353,-.0882,3.1231;-1.5397,6.9802,4.3124;-4.0093,-.1596,4.0107;-2.3175,8.5161,1.3916;-4.4299,3.8774,5.1519;.3081,2.5643,3.2791;-6.8465,6.6393,1.8242;-7.6383,4.0168,1.4057;1.0238,.0239,1.9533;.7661,4.3466,5.2998;-6.5956,1.2816,1.3665;-3.8834,10.5677,4.076;-.0793,1.1957,5.3044;.8548,-1.4065,4.5372;.8962,.2265,3.9134;-1.4839,11.0462,2.5462;-5.8511,-1.4239,2.0546;-3.9241,9.8861,4.7787;-1.7161,4.6415,4.2852;-5.2829,-1.0197,2.7652;-1.2741,2.8674,6.6262;-2.5582,6.7094,6.0033;-1.251,6.6339,2.5055;-5.2249,4.6683,2.6771;-2.7082,4.385,1.6161;-1.5557,2.074,1.2275;-3.3749,6.1951,5.8393;-4.5532,-2.111,-.4883;-6.1675,3.1688,4.4236;-1.9783,3.0014,1.2913;-.7544,2.1868,1.7949;-4.7929,1.5561,-.4152;-4.2307,3.708,.547;-1.9963,5.0551,1.7897;-3.5393,7.2475,.81;-1.8002,7.6347,1.9116;.1058,-.1438,1.6446;.5907,5.341,5.2776;-7.1408,5.7125,1.6278;-7.9506,3.8964,.4858;-1.5938,11.8799,2.0445;/R:/0/N:39,26,10,18,12,13,19,3,33,21,38,46,15,16,36,40,9,5,25,27,31,6,1,17,32,35,34,45,30,49,29,37,47,2,22,28,43,23,24,48,60;11,20,41,8,52;14;50/E:(10,11)(13,14)(15,16)(18,19,20)(23,24,25)(27,28);(2,3)(4,5);;/CRV:8.7,10.1,11.1,13.1,14.1,17.1,18.1,19.1,20.1,22.1,26.1,29.1,31.1,38.3,39.3,40.3,41.2;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.36929079</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02390381</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">0.00476995</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">0.02390381</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00476995</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04559518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01361141</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">
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                                 y3="2.664689"
                                 z3="3.778934"/>
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                                 y3="8.445108"
                                 z3="2.755795"/>
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                                 z3="3.665002"/>
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                                 z3="7.015573"/>
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                                 z3="4.562673"/>
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                                 y3="10.784875"
                                 z3="1.238814"/>
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                                 y3="9.88586"
                                 z3="2.414572"/>
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                                 y3="-0.804922"
                                 z3="0.213444"/>
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                                 x3="-5.313858"
                                 y3="6.753838"
                                 z3="3.029466"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.137002"
                                 y3="2.862787"
                                 z3="1.939832"/>
                           <atom elementType="O"
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                                 x3="-4.222286"
                                 y3="6.497041"
                                 z3="0.801378"/>
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                                 x3="0.082615"
                                 y3="6.917241"
                                 z3="5.024773"/>
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                                 y3="8.71539"
                                 z3="4.067658"/>
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                                 id="a17"
                                 x3="-5.037072"
                                 y3="3.203444"
                                 z3="0.318678"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.95443"
                                 y3="0.69196"
                                 z3="2.871333"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.533234"
                                 y3="3.064588"
                                 z3="4.786241"/>
                           <atom elementType="O"
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                                 x3="-4.984274"
                                 y3="0.716481"
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                                 y3="0.732892"
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                                 x3="-3.589073"
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                                 z3="3.692917"/>
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                                 z3="2.713381"/>
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                                 x3="-2.318813"
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                                 x3="-1.349731"
                                 y3="-0.084329"
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                           <atom elementType="Mo"
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                                 x3="-1.54005"
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                                 z3="4.318335"/>
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                                 x3="-4.007745"
                                 y3="-0.152865"
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                                 z3="1.387487"/>
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                                 x3="-7.629221"
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                                 x3="-5.835621"
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                                 x3="-3.878527"
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                                 x3="-1.259365"
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                                 z3="6.630131"/>
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                                 x3="-2.550107"
                                 y3="6.701554"
                                 z3="6.016094"/>
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                                 z3="1.245309"/>
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                                 id="a54"
                                 x3="-1.98293"
                                 y3="3.026421"
                                 z3="1.321203"/>
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                                 id="a55"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a47 a60" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;11;19;26;10;13;28,47,60;14;50;1;45;17;20;31;32;33;34;36;40;41;46;49;2;5;6;8;9;15;16;21;22;23;24;25;27;29;30;35;37;38;43;48;52/E:;;;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1OO3O3O1MoO1OO1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHH2HHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s28s47;s33;s34;s31;s32;s40;/rC:-6.7462,2.6647,3.7789;-4.7001,8.4451,2.7558;-3.5213,4.0126,3.665;-1.0225,1.9907,7.0156;-3.6045,.0659,1.3119;-6.1433,6.8488,4.5627;-3.6657,5.6761,1.0049;-7.0977,-1.1238,-.3738;-3.9325,10.7849,1.2388;-3.0539,9.8859,2.4146;-5.4756,-.8049,.2134;-5.3139,6.7538,3.0295;-6.137,2.8628,1.9398;-4.2223,6.497,.8014;.0826,6.9172,5.0248;-1.921,8.7154,4.0677;-5.0371,3.2034,.3187;-2.9544,.692,2.8713;-.5332,3.0646,4.7862;-4.9843,.7165,-.9048;2.5484,.7329,4.1714;-3.5891,6.0915,3.6929;-4.2955,2.4119,2.7134;-2.3188,2.3727,3.9692;-1.3497,-.0843,3.1223;-1.54,6.9771,4.3183;-4.0077,-.1529,4.0094;-2.3334,8.4902,1.3875;-4.4246,3.877,5.1641;.3131,2.5439,3.2856;-6.8646,6.6449,1.8473;-7.6292,4.0209,1.3959;1.0286,.0112,1.9589;.7539,4.3608,5.2818;-6.6006,1.2873,1.3599;-3.8713,10.5751,4.0626;-.069,1.1843,5.3104;.8547,-1.4228,4.5393;.9,.2123,3.9206;-1.4779,11.0184,2.5155;-5.8356,-1.4154,2.039;-3.8785,9.9045,4.7775;-1.7172,4.639,4.2971;-5.2658,-1.011,2.7472;-1.2594,2.8597,6.6301;-2.5501,6.7016,6.0161;-1.2498,6.6337,2.5086;-5.2286,4.6702,2.6878;-2.7016,4.3766,1.6237;-1.5586,2.0999,1.2453;-3.3675,6.1872,5.856;-4.5301,-2.0899,-.5037;-6.1952,3.1717,4.4265;-1.9829,3.0264,1.3212;-.7576,2.2078,1.8139;-4.8169,1.5787,-.4272;-4.2204,3.7081,.5634;-1.9855,5.0432,1.7971;-3.5681,7.2393,.7985;-1.8238,7.5968,1.9068;.1087,-.1395,1.6474;.5609,5.3507,5.2692;-7.1501,5.7171,1.641;-7.9143,3.8955,.4678;-1.5851,11.854,2.0165;/R:/0/N:39,26,10,18,12,13,19,3,33,21,38,46,15,16,36,40,9,5,25,27,31,6,1,17,32,35,34,45,30,49,29,37,47,2,22,28,43,23,24,48,60;11,20,41,8,52;14;50/E:(10,11)(13,14)(15,16)(18,19,20)(23,24,25)(27,28);(2,3)(4,5);;/CRV:8.7,10.1,11.1,13.1,14.1,17.1,18.1,19.1,20.1,22.1,26.1,29.1,31.1,38.3,39.3,40.3,41.2;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37037516</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02341064</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">0.00471296</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">0.02341064</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00471296</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22832264</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="-6.826652"
                                 y3="2.683522"
                                 z3="3.783428"/>
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                                 x3="-4.754681"
                                 y3="8.450276"
                                 z3="2.729813"/>
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                                 y3="4.046385"
                                 z3="3.70049"/>
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                                 x3="-1.099467"
                                 y3="1.963051"
                                 z3="6.932512"/>
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                                 y3="6.907698"
                                 z3="4.590919"/>
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                                 z3="-0.37914"/>
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                                 y3="10.699844"
                                 z3="1.157783"/>
                           <atom elementType="Mo"
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                                 x3="-3.107894"
                                 y3="9.858215"
                                 z3="2.349486"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="-5.45493"
                                 y3="-0.767508"
                                 z3="0.174629"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-5.354413"
                                 y3="6.772156"
                                 z3="3.036309"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.134803"
                                 y3="2.860028"
                                 z3="1.969097"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.266362"
                                 y3="6.457431"
                                 z3="0.793996"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.059928"
                                 y3="7.035582"
                                 z3="5.06236"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.041237"
                                 y3="8.718138"
                                 z3="4.100403"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.01971"
                                 y3="3.213128"
                                 z3="0.357531"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.949187"
                                 y3="0.712213"
                                 z3="2.867898"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.531782"
                                 y3="3.058251"
                                 z3="4.771918"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.11517"
                                 y3="0.773264"
                                 z3="-0.964955"/>
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                                 x3="2.556954"
                                 y3="0.622277"
                                 z3="4.20369"/>
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                                 id="a22"
                                 x3="-3.58381"
                                 y3="6.110824"
                                 z3="3.710336"/>
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                                 id="a23"
                                 x3="-4.297378"
                                 y3="2.430968"
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                                 x3="-2.291393"
                                 y3="2.388314"
                                 z3="3.974382"/>
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                                 id="a25"
                                 x3="-1.347858"
                                 y3="-0.051432"
                                 z3="3.109378"/>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="-1.553508"
                                 y3="7.00568"
                                 z3="4.350745"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-3.995991"
                                 y3="-0.118634"
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                                 x3="-2.372806"
                                 y3="8.426965"
                                 z3="1.390895"/>
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                                 x3="-4.381259"
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                                 z3="5.218478"/>
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                                 x3="0.347863"
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                                 z3="3.308543"/>
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                                 x3="-6.926368"
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                                 z3="1.90564"/>
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                                 x3="-7.589789"
                                 y3="4.022655"
                                 z3="1.335404"/>
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                                 x3="1.043217"
                                 y3="-0.020725"
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                                 x3="-0.040591"
                                 y3="1.154259"
                                 z3="5.31042"/>
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                                 id="a38"
                                 x3="0.795896"
                                 y3="-1.488011"
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                                 x3="0.891919"
                                 y3="0.163631"
                                 z3="3.927642"/>
                           <atom elementType="O"
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                                 x3="-1.53025"
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                                 z3="2.386289"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="-5.687538"
                                 y3="-1.350648"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.734967"
                                 y3="10.013099"
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                                 x3="-5.068467"
                                 y3="-0.925067"
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                           <atom elementType="O"
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                                 x3="-1.244913"
                                 y3="2.878197"
                                 z3="6.611615"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-2.517644"
                                 y3="6.667686"
                                 z3="6.080444"/>
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                                 id="a47"
                                 x3="-1.222332"
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                                 z3="2.5335"/>
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                                 x3="-5.243472"
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                                 z3="2.734987"/>
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                           <atom elementType="O"
                                 id="a50"
                                 x3="-1.582911"
                                 y3="2.135897"
                                 z3="1.256235"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.346868"
                                 y3="6.17168"
                                 z3="5.925917"/>
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                                 x3="-4.453661"
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                                 z3="-0.549102"/>
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                                 id="a53"
                                 x3="-6.319972"
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                                 z3="4.451119"/>
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                                 id="a54"
                                 x3="-2.031113"
                                 y3="3.057191"
                                 z3="1.351421"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.78025"
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                                 z3="1.821749"/>
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                                 id="a56"
                                 x3="-5.028746"
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                                 x3="-4.171506"
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                                 id="a58"
                                 x3="-1.996936"
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                                 x3="-3.614501"
                                 y3="7.199846"
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                                 id="a60"
                                 x3="-1.817747"
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                                 id="a61"
                                 x3="0.121223"
                                 y3="-0.074334"
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                                 id="a62"
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                                 x3="-7.782832"
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                                 id="a65"
                                 x3="-1.623988"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a47 a60" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)36-8(30,31)37-3(15,16,17)35-41-34-2(12,13,14)33-5(37,21,22)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12-13,15,21,23-25,27-28,30H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;11;19;26;10;13;28,47,60;14;50;1;45;17;20;31;32;33;34;36;40;41;46;49;2;5;6;8;9;15;16;21;22;23;24;25;27;29;30;35;37;38;43;48;52/E:;;;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1O3O3O3O1MoO1OO1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHH2HHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s28s47;s33;s34;s31;s32;s40;/rC:-6.8267,2.6835,3.7834;-4.7547,8.4503,2.7298;-3.5219,4.0464,3.7005;-1.0995,1.9631,6.9325;-3.6077,.1247,1.295;-6.1372,6.9077,4.5909;-3.6911,5.654,1.0111;-7.0659,-1.1818,-.3791;-4.0281,10.6998,1.1578;-3.1079,9.8582,2.3495;-5.4549,-.7675,.1746;-5.3544,6.7722,3.0363;-6.1348,2.86,1.9691;-4.2664,6.4574,.794;.0599,7.0356,5.0624;-2.0412,8.7181,4.1004;-5.0197,3.2131,.3575;-2.9492,.7122,2.8679;-.5318,3.0583,4.7719;-5.1152,.7733,-.965;2.557,.6223,4.2037;-3.5838,6.1108,3.7103;-4.2974,2.431,2.749;-2.2914,2.3883,3.9744;-1.3479,-.0514,3.1094;-1.5535,7.0057,4.3507;-3.996,-.1186,4.0174;-2.3728,8.427,1.3909;-4.3813,3.8692,5.2185;.3479,2.4769,3.3085;-6.9264,6.6641,1.9056;-7.5898,4.0227,1.3354;1.0432,-.0207,1.958;.9001,4.1746,5.3677;-6.6218,1.2964,1.3605;-3.8798,10.6273,3.9863;-.0406,1.1543,5.3104;.7959,-1.488,4.5062;.8919,.1636,3.9276;-1.5303,10.9653,2.3863;-5.6875,-1.3506,2.0304;-3.735,10.0131,4.7379;-1.6915,4.6633,4.3554;-5.0685,-.9251,2.6743;-1.2449,2.8782,6.6116;-2.5176,6.6677,6.0804;-1.2223,6.6753,2.5335;-5.2435,4.6738,2.735;-2.6791,4.3854,1.6484;-1.5829,2.1359,1.2562;-3.3469,6.1717,5.9259;-4.4537,-2.0057,-.5491;-6.32,3.2057,4.4511;-2.0311,3.0572,1.3514;-.7802,2.2466,1.8217;-5.0287,1.6562,-.5111;-4.1715,3.651,.6313;-1.9969,5.0902,1.8156;-3.6145,7.1998,.7859;-1.8177,7.5273,1.9144;.1212,-.0743,1.625;.7893,5.1723,5.4804;-7.1744,5.7395,1.6221;-7.7828,3.8169,.3944;-1.624,11.7965,1.8757;/R:/0/N:39,10,26,18,12,13,19,3,33,21,38,36,40,9,46,15,16,5,25,27,31,6,1,17,32,35,34,45,30,49,29,37,2,28,47,43,22,23,24,48,60;11,20,41,8,52;14;50/E:(10,11)(12,13)(16,17)(18,19,20)(23,24,25)(27,28);(2,3)(4,5);;/CRV:8.7,10.1,11.1,14.1,16.1,17.1,18.1,19.1,20.1,22.1,26.1,29.1,31.1,37.3,38.3,39.3,40.3,41.2;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.36719963</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05310712</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">0.00689079</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">0.05310712</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00689079</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.29202262</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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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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                                 x3="-6.810187"
                                 y3="2.682498"
                                 z3="3.787964"/>
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                                 y3="8.446269"
                                 z3="2.744409"/>
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                                 y3="4.035058"
                                 z3="3.69657"/>
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                                 y3="1.957901"
                                 z3="6.954681"/>
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                                 y3="6.893382"
                                 z3="4.599967"/>
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                                 y3="-1.145364"
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                                 y3="10.712378"
                                 z3="1.180209"/>
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                                 x3="-3.083586"
                                 y3="9.858004"
                                 z3="2.368586"/>
                           <atom elementType="Mo"
                                 id="a11"
                                 x3="-5.457534"
                                 y3="-0.766155"
                                 z3="0.174307"/>
                           <atom elementType="Mo"
                                 id="a12"
                                 x3="-5.345226"
                                 y3="6.764347"
                                 z3="3.046404"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.143965"
                                 y3="2.861445"
                                 z3="1.968274"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.245687"
                                 y3="6.452634"
                                 z3="0.814714"/>
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                                 x3="0.070753"
                                 y3="6.966028"
                                 z3="5.051266"/>
                           <atom elementType="O"
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                                 x3="-2.00963"
                                 y3="8.697809"
                                 z3="4.095429"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.045693"
                                 y3="3.21544"
                                 z3="0.348324"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.95235"
                                 y3="0.713858"
                                 z3="2.867341"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.526313"
                                 y3="3.049316"
                                 z3="4.76687"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-5.028899"
                                 y3="0.781874"
                                 z3="-0.927608"/>
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                                 x3="2.578875"
                                 y3="0.652934"
                                 z3="4.188941"/>
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                                 id="a22"
                                 x3="-3.590075"
                                 y3="6.097989"
                                 z3="3.708511"/>
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                                 id="a23"
                                 x3="-4.307399"
                                 y3="2.426846"
                                 z3="2.743331"/>
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                                 id="a24"
                                 x3="-2.306916"
                                 y3="2.405384"
                                 z3="3.970118"/>
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                                 id="a25"
                                 x3="-1.336601"
                                 y3="-0.059087"
                                 z3="3.115394"/>
                           <atom elementType="Mo"
                                 id="a26"
                                 x3="-1.545441"
                                 y3="6.97728"
                                 z3="4.34068"/>
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                                 id="a27"
                                 x3="-4.000131"
                                 y3="-0.123443"
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                                 id="a28"
                                 x3="-2.35423"
                                 y3="8.432924"
                                 z3="1.406733"/>
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                                 x3="0.342526"
                                 y3="2.477558"
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                                 x3="-6.909872"
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                                 z3="1.908415"/>
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                                 x3="-7.590642"
                                 y3="4.048303"
                                 z3="1.361486"/>
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                                 x3="1.050447"
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                                 x3="-3.856242"
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                                 x3="-0.019045"
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                                 x3="0.841583"
                                 y3="-1.468847"
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                                 x3="0.917052"
                                 y3="0.172325"
                                 z3="3.935075"/>
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                                 x3="-1.501387"
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                                 z3="2.408992"/>
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                                 x3="-5.773213"
                                 y3="-1.383502"
                                 z3="2.006475"/>
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                                 x3="-3.722878"
                                 y3="10.007244"
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                                 x3="-1.706716"
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                                 x3="-5.175046"
                                 y3="-0.988112"
                                 z3="2.691161"/>
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                                 id="a45"
                                 x3="-1.222075"
                                 y3="2.861323"
                                 z3="6.615901"/>
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                                 x3="-2.522178"
                                 y3="6.658156"
                                 z3="6.059364"/>
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                                 x3="-1.217715"
                                 y3="6.635085"
                                 z3="2.526655"/>
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                                 x3="-5.248986"
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                                 x3="-2.709676"
                                 y3="4.383404"
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                                 x3="-1.555849"
                                 y3="2.096641"
                                 z3="1.242393"/>
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                                 x3="-3.358313"
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                                 z3="5.901304"/>
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                                 x3="-6.295981"
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                                 z3="4.451759"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.980773"
                                 y3="3.028821"
                                 z3="1.315333"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.753148"
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                                 z3="1.808294"/>
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                                 id="a56"
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                                 x3="-1.800628"
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                                 id="a65"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
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                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
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                           <bond atomRefs2="a47 a60" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.37482206</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00382734</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 x3="-5.016002"
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                                 z3="0.361191"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
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                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.37266844</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04373930</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">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.04373930</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00547073</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 z3="3.773416"/>
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                                 y3="9.852931"
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                                 y3="-0.769528"
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                                 y3="6.77054"
                                 z3="3.064682"/>
                           <atom elementType="Mo"
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                                 y3="2.84985"
                                 z3="1.96935"/>
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                                 y3="6.966859"
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                                 z3="4.102838"/>
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                                 id="a17"
                                 x3="-5.028483"
                                 y3="3.214575"
                                 z3="0.356051"/>
                           <atom elementType="Mo"
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                                 x3="-2.955638"
                                 y3="0.708884"
                                 z3="2.861575"/>
                           <atom elementType="Mo"
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                                 y3="3.054492"
                                 z3="4.745095"/>
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                        <bondArray>
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                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
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                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;11;19;26;10;13;28,47,60;14;50;1;45;17;20;31;32;33;34;36;40;41;46;49;2;5;6;8;9;15;16;21;22;23;24;25;27;29;30;35;37;38;43;48;52/E:;;;;;;;;;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:;;;;;;;;;1-1,2-1,3.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1OO3O3O1MoO1OO1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHH2HHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13s18;s3s18s19;s18;s15s16;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s28s47;s33;s34;s31;s32;s40;/rC:-6.8419,2.6708,3.7734;-4.7651,8.4537,2.7377;-3.5447,4.045,3.7083;-.9621,2.0197,6.9775;-3.5994,.1229,1.2911;-6.1313,6.913,4.6253;-3.7265,5.6435,1.0327;-7.041,-1.1742,-.4238;-4.0367,10.7175,1.1931;-3.1011,9.8529,2.3572;-5.4345,-.7695,.1487;-5.3603,6.7705,3.0647;-6.1351,2.8498,1.9693;-4.2793,6.4591,.8217;.0617,6.9669,5.0622;-2.0398,8.6903,4.1028;-5.0285,3.2146,.3561;-2.9556,.7089,2.8616;-.5459,3.0545,4.7451;-5.0268,.7882,-.9423;2.5647,.6247,4.2213;-3.6052,6.1049,3.7144;-4.3253,2.422,2.7599;-2.3073,2.4052,3.9705;-1.3471,-.0548,3.1172;-1.5556,6.9784,4.3521;-4.0098,-.1355,3.9951;-2.3827,8.4262,1.4064;-4.3886,3.8656,5.2313;.3384,2.4567,3.2888;-6.9317,6.6263,1.9507;-7.5716,4.0482,1.3376;1.0476,-.0655,1.9928;.7907,4.3379,5.2059;-6.6404,1.3071,1.3352;-3.8328,10.6259,4.0105;-.0344,1.1792,5.3235;.7935,-1.4719,4.5769;.9002,.1618,3.9539;-1.5021,10.9475,2.3634;-5.7347,-1.3741,1.9886;-3.5765,10.0764,4.7817;-1.7228,4.6569,4.3427;-5.1158,-.9839,2.6573;-1.1981,2.8975,6.6096;-2.5205,6.6603,6.0733;-1.2313,6.6414,2.5291;-5.2674,4.6749,2.7592;-2.7248,4.3742,1.6471;-1.5658,2.0958,1.2545;-3.3663,6.1918,5.9215;-4.4293,-2.0038,-.575;-6.3611,3.2082,4.4454;-1.9887,3.0274,1.338;-.7566,2.1923,1.8134;-4.914,1.6554,-.4561;-4.1929,3.6911,.5981;-2.0248,5.0603,1.803;-3.6141,7.1915,.825;-1.814,7.4985,1.9381;.125,-.1372,1.6638;.5809,5.318,5.2643;-7.1491,5.7001,1.6387;-7.7529,3.9217,.3814;-1.6208,11.8039,1.903;/R:/0/N:39,26,10,18,12,13,19,3,33,21,38,46,15,16,36,40,9,5,25,27,31,6,1,17,32,35,34,45,30,49,29,37,47,2,22,28,43,23,24,48,60;11,20,41,8,52;14;50/E:(10,11)(13,14)(15,16)(18,19,20)(23,24,25)(27,28);(2,3)(4,5);;/CRV:8.7,10.1,11.1,13.1,14.1,17.1,18.1,19.1,20.1,22.1,26.1,29.1,31.1,38.3,39.3,40.3,41.2;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.37663502</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01341836</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">0.00315434</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">0.01341836</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00315434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09039465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01791971</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">
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                                 x3="-6.867503"
                                 y3="2.665659"
                                 z3="3.765245"/>
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                                 y3="8.45168"
                                 z3="2.744834"/>
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                                 y3="4.048598"
                                 z3="3.7199"/>
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                                 z3="6.979774"/>
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                                 z3="4.652744"/>
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                                 z3="-0.456472"/>
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                                 x3="-4.067868"
                                 y3="10.703076"
                                 z3="1.194566"/>
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                                 x3="-3.110769"
                                 y3="9.844916"
                                 z3="2.345844"/>
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                                 id="a11"
                                 x3="-5.416719"
                                 y3="-0.767226"
                                 z3="0.126775"/>
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                                 id="a12"
                                 x3="-5.368574"
                                 y3="6.770842"
                                 z3="3.085313"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.131674"
                                 y3="2.842225"
                                 z3="1.973319"/>
                           <atom elementType="O"
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                                 x3="-4.280637"
                                 y3="6.4700"
                                 z3="0.841332"/>
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                                 x3="0.069708"
                                 y3="6.956564"
                                 z3="5.049332"/>
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                                 x3="-2.04337"
                                 y3="8.678209"
                                 z3="4.098867"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.015636"
                                 y3="3.209561"
                                 z3="0.365523"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.956321"
                                 y3="0.708492"
                                 z3="2.859962"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.549183"
                                 y3="3.049403"
                                 z3="4.733393"/>
                           <atom elementType="O"
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                                 x3="-5.008817"
                                 y3="0.799317"
                                 z3="-0.948911"/>
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                                 x3="2.571221"
                                 y3="0.601662"
                                 z3="4.236705"/>
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                                 x3="-3.60951"
                                 y3="6.102113"
                                 z3="3.722842"/>
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                                 x3="-4.335579"
                                 y3="2.418142"
                                 z3="2.772163"/>
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                                 x3="-2.310228"
                                 y3="2.414862"
                                 z3="3.972187"/>
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                                 x3="-1.347137"
                                 y3="-0.052724"
                                 z3="3.121812"/>
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                                 x3="-1.55366"
                                 y3="6.969761"
                                 z3="4.351762"/>
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                                 id="a27"
                                 x3="-4.011649"
                                 y3="-0.14213"
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                                 x3="-2.393408"
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                                 z3="1.412281"/>
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                                 x3="-7.557691"
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                                 y3="-0.095387"
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                                 x3="-0.026005"
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                                 y3="-1.477169"
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                                 x3="0.903306"
                                 y3="0.150403"
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                                 x3="-5.733167"
                                 y3="-1.372314"
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                                 x3="-3.486121"
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                                 x3="-5.114009"
                                 y3="-0.986611"
                                 z3="2.635591"/>
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                                 x3="-1.176755"
                                 y3="2.915059"
                                 z3="6.607473"/>
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                                 x3="-2.503867"
                                 y3="6.657143"
                                 z3="6.07945"/>
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                                 z3="1.250641"/>
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                                 x3="-3.361691"
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                                 z3="5.933932"/>
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                                 id="a54"
                                 x3="-2.02013"
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                                 z3="1.326205"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.773076"
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                                 z3="1.806741"/>
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
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                           <bond atomRefs2="a3 a24" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
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                           <bond atomRefs2="a47 a60" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-8(30,31)35-5(21,22,34-3(15,16,17)36-41-33-2(12,13)14)40(8)6(23,24,25,26)38(8)4(18,19,20)39(7)8;2-1(3,4)5;;/h9,12,15-16,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.37810398</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02006208</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">0.00334973</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">0.02006208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00334973</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15030992</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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">
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                                 y3="2.656122"
                                 z3="3.750414"/>
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                                 y3="8.450239"
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                                 z3="3.740321"/>
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                                 y3="10.688978"
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                                 y3="9.841865"
                                 z3="2.326627"/>
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                                 y3="-0.759972"
                                 z3="0.082611"/>
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                                 y3="6.771536"
                                 z3="3.123409"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.124566"
                                 y3="2.830013"
                                 z3="1.981582"/>
                           <atom elementType="O"
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                                 x3="-4.299612"
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                                 y3="6.945254"
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                                 x3="-2.046311"
                                 y3="8.658623"
                                 z3="4.083108"/>
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                                 id="a17"
                                 x3="-4.993945"
                                 y3="3.209177"
                                 z3="0.384026"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.959006"
                                 y3="0.705706"
                                 z3="2.85703"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.554994"
                                 y3="3.040379"
                                 z3="4.70627"/>
                           <atom elementType="O"
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                                 x3="-4.966365"
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                                 x3="-3.614618"
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                                 x3="-1.353621"
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                                 x3="-1.548226"
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                                 z3="4.347468"/>
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                                 x3="-4.020019"
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                                 x3="-3.356083"
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                                 id="a54"
                                 x3="-2.039885"
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                                 id="a55"
                                 x3="-0.782179"
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                        <bondArray>
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                           <bond atomRefs2="a3 a22" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-3(15,16,17)36-41-35-2(12,13,14)33-5(21,22)34-8(37,30,31)38(4(18,19,20)39(7)8)6(23,24,25,26)40(5)8;2-1(3,4)5;;/h9,12-13,15,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.37872162</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02218288</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">0.00404641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00404641</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03447687</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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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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                                 y3="2.656608"
                                 z3="3.747524"/>
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                                 y3="8.449749"
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                                 z3="1.201633"/>
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                                 z3="2.318393"/>
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                                 y3="-0.756651"
                                 z3="0.06841"/>
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                                 y3="6.77131"
                                 z3="3.133746"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.121232"
                                 y3="2.827663"
                                 z3="1.985026"/>
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                                 z3="0.87882"/>
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                                 y3="6.957662"
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                                 id="a17"
                                 x3="-4.988342"
                                 y3="3.210813"
                                 z3="0.388999"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.959526"
                                 y3="0.703154"
                                 z3="2.85637"/>
                           <atom elementType="Mo"
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                                 x3="-0.553802"
                                 y3="3.036959"
                                 z3="4.698414"/>
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                                 x3="-1.35826"
                                 y3="-0.057628"
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                                 x3="-1.547367"
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                                 x3="-4.023997"
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
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                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a28 a60" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.HO2.15H2O.21O/c;;;;;;;;;1-3-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;15*1H2;;;;;;;;;;;;;;;;;;;;;/q;3*+1;3*+2;2*+3;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-13/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)32-7(27,28,29)37-3(15,16,17)36-41-35-2(12,13,14)33-5(21,22)34-8(37,30,31)38(4(18,19,20)39(7)8)6(23,24,25,26)40(5)8;2-1(3,4)5;;/h9,12-13,15,21,23-25,27-28,30H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <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">-16.37975741</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02006582</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00371001</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <atom elementType="Mo"
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                                 x3="-2.035415"
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                                 x3="-4.986491"
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                                 x3="-2.959415"
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                                 z3="2.848223"/>
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                           <bond atomRefs2="a10 a36" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a14 a59" order="S"/>
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                           <bond atomRefs2="a19 a37" order="S"/>
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                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
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                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37(3(16,17,18)19)8(32,33)36-5(23,24,35-2(12,13,14)15)40(8)6(25,26,27,28)38(8)4(20,21,22)39(7)8;2-1(3,4)5;;/h9,12-13,16-17,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38311876</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 x3="-4.93165"
                                 y3="3.251967"
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                                 y3="0.67386"
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-3(16,17,18)36-5(21,22,23,24)38-4(19,20,35-2(12,13,14)15)39-6(25,26,27,28)40(7)8(36,37,38,39,32)33;2-1(3,4)5;;/h9,12-13,19,21-23,25-26,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38392562</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03071546</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">0.00627495</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">0.03071546</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00627495</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05558617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01504579</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>
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                                 id="a1"
                                 x3="-7.023021"
                                 y3="2.70503"
                                 z3="3.701149"/>
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                                 y3="8.440267"
                                 z3="2.792333"/>
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                                 y3="4.094085"
                                 z3="3.801115"/>
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                                 z3="6.96844"/>
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                                 z3="4.847653"/>
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                                 x3="-4.409583"
                                 y3="10.696774"
                                 z3="1.18923"/>
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                                 x3="-3.277315"
                                 y3="9.887654"
                                 z3="2.223895"/>
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                                 x3="-5.290592"
                                 y3="-0.767685"
                                 z3="-0.036811"/>
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                                 id="a12"
                                 x3="-5.398363"
                                 y3="6.769423"
                                 z3="3.230902"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.092573"
                                 y3="2.814229"
                                 z3="1.997592"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.411328"
                                 y3="6.457948"
                                 z3="0.910747"/>
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                                 id="a15"
                                 x3="0.105459"
                                 y3="7.007257"
                                 z3="4.972035"/>
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                                 id="a16"
                                 x3="-2.009607"
                                 y3="8.650903"
                                 z3="3.983488"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.928949"
                                 y3="3.240674"
                                 z3="0.432607"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.972143"
                                 y3="0.677695"
                                 z3="2.83674"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.535678"
                                 y3="3.020944"
                                 z3="4.646606"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-4.881636"
                                 y3="0.873606"
                                 z3="-0.978165"/>
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                                 x3="2.54487"
                                 y3="0.356126"
                                 z3="4.423468"/>
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                                 x3="-3.583983"
                                 y3="6.098865"
                                 z3="3.777179"/>
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                                 x3="-4.389636"
                                 y3="2.40097"
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                                 x3="-2.29548"
                                 y3="2.445589"
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                                 x3="-1.400269"
                                 y3="-0.091301"
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                                 x3="-1.530433"
                                 y3="6.975554"
                                 z3="4.328262"/>
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                                 id="a27"
                                 x3="-4.063279"
                                 y3="-0.178316"
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                                 id="a28"
                                 x3="-2.570009"
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                                 x3="-4.22388"
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                                 x3="0.346625"
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                                 z3="3.268719"/>
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                                 x3="-7.015784"
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                                 z3="2.234934"/>
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                                 x3="-7.455449"
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                                 z3="1.299159"/>
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                                 x3="1.062095"
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                                 x3="-6.632659"
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                                 x3="-3.759932"
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                                 x3="-0.048298"
                                 y3="1.191157"
                                 z3="5.427791"/>
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                                 id="a38"
                                 x3="0.533369"
                                 y3="-1.51885"
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                                 x3="0.85419"
                                 y3="0.049018"
                                 z3="4.111188"/>
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                                 id="a40"
                                 x3="-1.676848"
                                 y3="10.978383"
                                 z3="1.980878"/>
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                                 x3="-5.720199"
                                 y3="-1.422643"
                                 z3="1.76262"/>
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                                 id="a42"
                                 x3="-3.254505"
                                 y3="10.187513"
                                 z3="4.665599"/>
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                                 y3="-1.070089"
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                                 x3="-0.992975"
                                 y3="3.125304"
                                 z3="6.570765"/>
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                                 x3="-2.429756"
                                 y3="6.743629"
                                 z3="6.070834"/>
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                                 x3="-1.242316"
                                 y3="6.599275"
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                                 y3="4.678066"
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                                 x3="-2.792402"
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                                 x3="-1.631466"
                                 y3="2.044231"
                                 z3="1.283712"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.355096"
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                                 z3="5.943461"/>
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                                 x3="-6.753888"
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                                 z3="4.357568"/>
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                                 id="a54"
                                 x3="-2.044049"
                                 y3="2.981978"
                                 z3="1.35599"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.792467"
                                 y3="2.131866"
                                 z3="1.799027"/>
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                                 id="a56"
                                 x3="-4.76541"
                                 y3="1.707273"
                                 z3="-0.429622"/>
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                                 id="a57"
                                 x3="-4.095867"
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                                 z3="0.715564"/>
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                                 x3="-2.090263"
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                                 x3="-1.757064"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
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                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
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                           <bond atomRefs2="a3 a24" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
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                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-3(16,17,18)36-5(21,22,23,24)38-4(19,20,35-2(12,13,14)15)39-6(25,26,27,28)40(7)8(36,37,38,39,32)33;2-1(3,4)5;;/h9,12-13,19,21-23,25-26,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38585891</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01766253</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">0.00391718</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">0.01766253</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00391718</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09098641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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">
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                                 y3="2.72034"
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                                 y3="8.432405"
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                                 z3="3.794885"/>
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                                 z3="1.162625"/>
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                                 x3="-3.244516"
                                 y3="9.880855"
                                 z3="2.223217"/>
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                                 y3="-0.760563"
                                 z3="-0.014278"/>
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                                 x3="-5.393234"
                                 y3="6.768146"
                                 z3="3.202641"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.112353"
                                 y3="2.817614"
                                 z3="2.003652"/>
                           <atom elementType="O"
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                                 x3="-4.365618"
                                 y3="6.40549"
                                 z3="0.907409"/>
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                                 x3="0.103201"
                                 y3="7.001698"
                                 z3="4.995879"/>
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                                 x3="-2.005732"
                                 y3="8.655459"
                                 z3="4.007158"/>
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                                 id="a17"
                                 x3="-4.966154"
                                 y3="3.231385"
                                 z3="0.426148"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.973986"
                                 y3="0.686478"
                                 z3="2.839629"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.52697"
                                 y3="3.029908"
                                 z3="4.655615"/>
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                                 id="a20"
                                 x3="-4.905751"
                                 y3="0.883296"
                                 z3="-0.958099"/>
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                                 y3="0.392151"
                                 z3="4.381242"/>
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                                 x3="-3.578173"
                                 y3="6.098543"
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                                 x3="-4.384963"
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                                 y3="2.447696"
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                                 y3="-0.077785"
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                                 x3="-1.527004"
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                                 x3="-4.052654"
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                                 x3="-2.526943"
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                                 z3="1.328538"/>
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                                 x3="-4.231154"
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                                 x3="-7.002762"
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                                 x3="-7.472533"
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                                 z3="1.297079"/>
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                                 x3="-6.641281"
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                                 x3="-0.026024"
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                                 x3="0.585524"
                                 y3="-1.513445"
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                                 x3="0.875629"
                                 y3="0.071474"
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                                 x3="-1.65015"
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                                 x3="-5.720474"
                                 y3="-1.433497"
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                                 x3="-3.305683"
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                                 x3="-5.112528"
                                 y3="-1.077539"
                                 z3="2.478808"/>
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                                 x3="-1.023723"
                                 y3="3.096595"
                                 z3="6.572831"/>
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                                 x3="-2.436303"
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                                 x3="-5.292574"
                                 y3="4.677198"
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                                 x3="-1.644875"
                                 y3="2.0655"
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                                 id="a51"
                                 x3="-3.358541"
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                                 id="a54"
                                 x3="-2.074768"
                                 y3="2.997588"
                                 z3="1.348102"/>
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                                 id="a55"
                                 x3="-0.81156"
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                                 x3="-4.112706"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
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                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
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                           <bond atomRefs2="a47 a60" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-3(16,17,18)36-5(21,22,23,24)38-4(19,20,35-2(12,13,14)15)39-6(25,26,27,28)40(7)8(36,37,38,39,32)33;2-1(3,4)5;;/h9,12-13,19,21-23,25-26,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38704476</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01096911</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">0.00296039</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">0.01096911</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00296039</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01334432</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00309919</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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                                 x3="-7.021747"
                                 y3="2.721468"
                                 z3="3.716706"/>
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                                 y3="8.433527"
                                 z3="2.782289"/>
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                                 y3="4.091366"
                                 z3="3.793087"/>
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                                 y3="2.202669"
                                 z3="6.950415"/>
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                                 z3="4.809616"/>
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                                 z3="-0.669418"/>
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                                 x3="-4.359328"
                                 y3="10.677749"
                                 z3="1.165438"/>
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                                 x3="-3.241086"
                                 y3="9.88277"
                                 z3="2.225718"/>
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                                 id="a11"
                                 x3="-5.315023"
                                 y3="-0.765765"
                                 z3="-0.010371"/>
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                                 id="a12"
                                 x3="-5.392287"
                                 y3="6.768447"
                                 z3="3.200692"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.113024"
                                 y3="2.817519"
                                 z3="2.001666"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.365097"
                                 y3="6.406249"
                                 z3="0.906122"/>
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                                 id="a15"
                                 x3="0.102062"
                                 y3="6.997454"
                                 z3="4.997162"/>
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                                 id="a16"
                                 x3="-2.001426"
                                 y3="8.656064"
                                 z3="4.007995"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-4.967407"
                                 y3="3.235361"
                                 z3="0.425508"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.974778"
                                 y3="0.685531"
                                 z3="2.839511"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.527914"
                                 y3="3.030676"
                                 z3="4.655916"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-4.906639"
                                 y3="0.875568"
                                 z3="-0.95886"/>
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                                 x3="2.565088"
                                 y3="0.398565"
                                 z3="4.37839"/>
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                                 id="a22"
                                 x3="-3.579466"
                                 y3="6.09961"
                                 z3="3.770421"/>
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                                 x3="-4.38569"
                                 y3="2.406688"
                                 z3="2.862176"/>
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                                 x3="-2.29812"
                                 y3="2.446027"
                                 z3="3.98588"/>
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                                 id="a25"
                                 x3="-1.388335"
                                 y3="-0.078301"
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                                 x3="-1.528158"
                                 y3="6.971295"
                                 z3="4.339873"/>
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                                 id="a27"
                                 x3="-4.053206"
                                 y3="-0.167532"
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                                 id="a28"
                                 x3="-2.525886"
                                 y3="8.49205"
                                 z3="1.325656"/>
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                                 id="a29"
                                 x3="-4.234248"
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                                 x3="0.349135"
                                 y3="2.274902"
                                 z3="3.261654"/>
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                                 id="a31"
                                 x3="-7.000951"
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                                 z3="2.184632"/>
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                                 x3="-7.475343"
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                                 z3="1.296135"/>
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                                 x3="1.069767"
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                                 x3="0.872908"
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                                 x3="-6.64129"
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                                 x3="-3.750207"
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                                 id="a37"
                                 x3="-0.028078"
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                                 id="a38"
                                 x3="0.58791"
                                 y3="-1.510589"
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                                 x3="0.875415"
                                 y3="0.074779"
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                                 x3="-1.645946"
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                                 z3="2.018954"/>
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                                 x3="-5.719639"
                                 y3="-1.436169"
                                 z3="1.788679"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.309981"
                                 y3="10.141059"
                                 z3="4.673731"/>
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                                 x3="-5.112102"
                                 y3="-1.078181"
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                                 id="a45"
                                 x3="-1.026024"
                                 y3="3.096304"
                                 z3="6.572937"/>
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                                 id="a46"
                                 x3="-2.439375"
                                 y3="6.725543"
                                 z3="6.080151"/>
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                                 x3="-1.22509"
                                 y3="6.60912"
                                 z3="2.437985"/>
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                                 x3="-5.292894"
                                 y3="4.677423"
                                 z3="2.951749"/>
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                                 x3="-2.783294"
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                                 z3="1.669564"/>
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                                 id="a50"
                                 x3="-1.641852"
                                 y3="2.063488"
                                 z3="1.276739"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.360782"
                                 y3="6.42112"
                                 z3="5.944689"/>
                           <atom elementType="O"
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                                 y3="-1.951584"
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                                 x3="-6.728824"
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                                 z3="4.3709"/>
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                                 id="a54"
                                 x3="-2.066859"
                                 y3="2.997688"
                                 z3="1.35171"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.807963"
                                 y3="2.159741"
                                 z3="1.798581"/>
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                                 id="a56"
                                 x3="-4.791204"
                                 y3="1.708493"
                                 z3="-0.412665"/>
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                                 id="a57"
                                 x3="-4.118903"
                                 y3="3.68919"
                                 z3="0.701186"/>
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                                 id="a58"
                                 x3="-2.091506"
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                                 id="a59"
                                 x3="-3.724988"
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                                 id="a60"
                                 x3="-1.710242"
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                                 x3="0.156285"
                                 y3="-0.340147"
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                                 id="a62"
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                                 x3="-7.169163"
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                                 x3="-7.48869"
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                                 x3="-1.792594"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a53" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a48" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a3 a49" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a65" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a46 a51" order="S"/>
                           <bond atomRefs2="a47 a60" order="S"/>
                           <bond atomRefs2="a49 a58" order="S"/>
                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-3(16,17,18)36-5(21,22,23,24)38-4(19,20,35-2(12,13,14)15)39-6(25,26,27,28)40(7)8(36,37,38,39,32)33;2-1(3,4)5;;/h9,12-13,19,21-23,25-26,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38741170</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01118808</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">0.00277922</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">0.01118808</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00277922</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12479894</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.02316112</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>
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                                 x3="-7.055143"
                                 y3="2.753148"
                                 z3="3.694244"/>
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                                 y3="8.439204"
                                 z3="2.792649"/>
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                                 z3="3.792572"/>
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                                 z3="6.981049"/>
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                                 y3="10.691153"
                                 z3="1.160113"/>
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                                 y3="9.88739"
                                 z3="2.222871"/>
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                                 y3="-0.807861"
                                 z3="0.014741"/>
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                                 x3="-5.39298"
                                 y3="6.772614"
                                 z3="3.199694"/>
                           <atom elementType="Mo"
                                 id="a13"
                                 x3="-6.119191"
                                 y3="2.811449"
                                 z3="1.990423"/>
                           <atom elementType="O"
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                                 y3="6.451666"
                                 z3="0.900331"/>
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                                 x3="0.097985"
                                 y3="6.95661"
                                 z3="5.010414"/>
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                                 x3="-1.963559"
                                 y3="8.646854"
                                 z3="4.007847"/>
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                                 id="a17"
                                 x3="-4.976934"
                                 y3="3.245346"
                                 z3="0.423882"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.983141"
                                 y3="0.68052"
                                 z3="2.838988"/>
                           <atom elementType="Mo"
                                 id="a19"
                                 x3="-0.532738"
                                 y3="3.032727"
                                 z3="4.657639"/>
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                                 x3="-4.917355"
                                 y3="0.818567"
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                                 y3="0.442342"
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                                 x3="-3.584908"
                                 y3="6.110571"
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                                 x3="-1.530692"
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                                 x3="-4.054469"
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                                 x3="-7.003867"
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                                 x3="-7.479449"
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                                 y3="-1.49338"
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                                 y3="-1.087249"
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                                 y3="3.088825"
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                                 y3="6.732207"
                                 z3="6.083209"/>
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                                 z3="1.281765"/>
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                                 z3="5.949572"/>
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                                 id="a55"
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                        <bondArray>
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                           <bond atomRefs2="a3 a22" order="S"/>
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                           <bond atomRefs2="a5 a18" order="S"/>
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                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a52" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
                           <bond atomRefs2="a32 a64" order="S"/>
                           <bond atomRefs2="a33 a61" order="S"/>
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                           <bond atomRefs2="a34 a62" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                           <bond atomRefs2="a50 a55" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38962207</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01330072</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.01330072</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15664025</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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">
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                                 z3="2.209226"/>
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                                 y3="-0.839568"
                                 z3="0.024728"/>
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                                 z3="3.19555"/>
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                                 z3="1.981795"/>
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                                 z3="0.906353"/>
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                                 z3="4.008819"/>
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                                 id="a17"
                                 x3="-4.983733"
                                 y3="3.246551"
                                 z3="0.426735"/>
                           <atom elementType="Mo"
                                 id="a18"
                                 x3="-2.991317"
                                 y3="0.675298"
                                 z3="2.843133"/>
                           <atom elementType="Mo"
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                                 y3="3.033752"
                                 z3="4.658639"/>
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                        <bondArray>
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                           <bond atomRefs2="a10 a40" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a18 a24" order="S"/>
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                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39064349</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a48" order="S"/>
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                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.38591229</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39067063</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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>
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                                 x3="-4.973678"
                                 y3="3.252388"
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                                 x3="-2.993881"
                                 y3="0.67955"
                                 z3="2.846689"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39198825</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-0.854294"
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                                 x3="-4.97841"
                                 y3="3.242384"
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                        <bondArray>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39252411</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39304606</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a48" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                     </list>
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                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a48" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39359011</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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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>
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                                 y3="-0.87134"
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                                 x3="-4.943199"
                                 y3="3.242447"
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                                 x3="-2.996093"
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39405940</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39436446</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39462608</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00577078</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00577078</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.02495413</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <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>
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                        <atomArray>
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                                 z3="3.440806"/>
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                                 z3="3.843119"/>
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                                 y3="-0.85425"
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                                 y3="6.746206"
                                 z3="3.28956"/>
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                                 y3="2.827872"
                                 z3="1.941666"/>
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                                 y3="6.884621"
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                                 x3="-4.896577"
                                 y3="3.231808"
                                 z3="0.399506"/>
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                                 id="a18"
                                 x3="-2.986659"
                                 y3="0.677653"
                                 z3="2.890846"/>
                           <atom elementType="Mo"
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                                 y3="3.004101"
                                 z3="4.660991"/>
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                        <bondArray>
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                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a48" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
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                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
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                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39472034</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
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                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39480221</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 z3="1.930814"/>
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                                 y3="3.23404"
                                 z3="0.386592"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                           <bond atomRefs2="a18 a24" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39490464</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39497929</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <bond atomRefs2="a14 a59" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39503998</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39508492</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="3.244055"
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39514599</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 x3="-4.911361"
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                                 x3="-2.952461"
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)44-5(23,24,40-3(17,18,19)20)42-6(25,26,27,28)41-4(21,22,39-2(13,14,15)16)43-7(29,30,31,32)45(8)9(41,42,43,44,36)37;;/h10,13-14,17-18,21,25-27,29-30,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39521472</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)41-9(36,37)42(4(21,22,23)24)5(25,26,39-2(13,14,15)16)43(9)7(29,30,31,32)44(9)6(27,28,45(8)9)40-3(17,18,19)20;;/h10,13-14,17-18,21-22,25,29-31,33-34,36H;2*1H2">
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                     </molecule>
                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39528423</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a14 a59" order="S"/>
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)38-8(33,34,35)41-9(36,37)42(4(21,22,23)24)5(25,26,39-2(13,14,15)16)43(9)7(29,30,31,32)44(9)6(27,28,45(8)9)40-3(17,18,19)20;;/h10,13-14,17-18,21-22,25,29-31,33-34,36H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39536166</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39542959</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39562717</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-0.85447"
                                 z3="0.135855"/>
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                                 z3="3.296913"/>
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                                 z3="1.959156"/>
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                                 z3="1.016854"/>
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                                 id="a17"
                                 x3="-4.938683"
                                 y3="3.222309"
                                 z3="0.384984"/>
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                                 x3="-2.90133"
                                 y3="0.662325"
                                 z3="2.823782"/>
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                                 z3="4.701951"/>
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                        <bondArray>
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
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                           <bond atomRefs2="a11 a20" order="S"/>
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                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
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                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a57" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
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                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
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                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
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                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a31 a63" order="S"/>
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                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39566616</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 x3="-2.898989"
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                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39570248</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="3.226607"
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
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                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39571221</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
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                           <bond atomRefs2="a17 a57" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39570843</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                        <property dictRef="cml:molmass">
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                        <property dictRef="cml:molmass">
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH14Mo9O36.2H2O/c10-1(11,12)39-8(33,34,35)42-9(36,37,43(8)2(13,14)38-3(15,16,17)18)41-7(29,30,31,32)45(9)6(27,28,40-4(19,20,21)22)44(9)5(23,24,25)26;;/h10,15-16,19-20,23-24,27,29-31,33-34,36H;2*1H2">
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                  <module cmlx:templateRef="convergence">
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                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                  </module>
               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">64</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39568405</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                  </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">65</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39569381</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">66</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39570931</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a40" order="S"/>
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                           <bond atomRefs2="a13 a17" order="S"/>
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                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a59" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
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                        </bondArray>
                        <formula concise="H18Mo9O38"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1471.437199999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;26;13;14;50;1;45;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;15;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1O3OO3O1MoO1O1O1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;/rC:-7.3598,3.0635,3.4397;-4.7906,8.4479,2.8891;-3.5587,4.0307,3.8399;-.9901,1.9521,6.9292;-3.6234,.1402,1.2433;-5.9992,6.9449,4.8987;-3.8105,5.6053,1.1896;-7.0257,-1.2368,-.4073;-4.6166,10.5917,1.0115;-3.4084,9.9142,2.0602;-5.411,-.8303,.1381;-5.3555,6.763,3.2881;-6.1038,2.8536,1.9661;-4.4018,6.4012,1.0102;.0928,6.7833,5.1075;-1.8314,8.6469,4.1997;-4.9491,3.2336,.3748;-2.8902,.6439,2.8049;-.5378,2.9669,4.709;-5.0827,.7634,-.9287;2.6937,.635,4.3034;-3.5395,6.082,3.8387;-4.483,2.3846,2.8908;-2.3226,2.3524,3.9379;-1.3213,-.1798,2.9679;-1.5372,6.9312,4.4405;-3.9333,-.2094,3.9454;-2.6258,8.5338,1.24;-4.1851,3.7883,5.4407;.3354,2.3123,3.254;-6.9924,6.5573,2.3156;-7.2427,4.2441,1.0149;1.2001,-.0755,2.0143;.8082,4.2505,5.0971;-6.7033,1.319,1.428;-3.6587,10.6913,3.847;.0079,1.116,5.3286;.8874,-1.4579,4.5689;1.0447,.1778,3.9625;-1.8664,11.0848,1.7762;-5.6798,-1.4344,1.9799;-3.1253,10.1666,4.4883;-1.6755,4.6006,4.3467;-5.0567,-1.0343,2.6405;-1.1815,2.8467,6.574;-2.4696,6.6686,6.1629;-1.2092,6.5608,2.5216;-5.2759,4.6858,3.0463;-2.799,4.3217,1.7204;-1.6157,2.0724,1.2553;-3.3852,6.3487,6.0238;-4.4025,-2.0438,-.6162;-7.2239,3.9255,3.8898;-2.0504,3.0001,1.3667;-.7828,2.1677,1.7803;-4.8683,1.6007,-.4276;-4.0944,3.6564,.6671;-2.0836,4.999,1.8396;-3.7662,7.1525,.9083;-1.663,7.2895,2.006;.2837,-.2224,1.6888;.557,5.2269,5.2002;-7.0904,5.6998,1.778;-6.7369,4.4461,.1984;-1.9473,11.909,2.2998;/R:/0/N:39,18,10,26,12,13,19,3,33,21,38,5,25,27,36,40,9,28,46,47,15,16,31,6,1,17,32,35,34,45,30,49,29,37,2,23,43,24,22,48;11,20,41,8,52;14;50/E:(10,11)(12,13,14)(15,16)(17,18)(19,20)(21,22)(25,26,27)(29,30);(2,3)(4,5);;/CRV:8.7,10.1,11.1,12.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,28.1,31.1,33.1,38.3,39.3,40.3;4.1,5.1;;</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">67</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-16.39572972</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089758</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">0.00016124</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">0.00089758</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00016124</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00518609</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">0.00188498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="adf">
                  <module cmlx:templateRef="adf.runtype">
                     <module cmlx:templateRef="symmetry">
                        <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                        <scalar dataType="xsd:integer" dictRef="a:charge">-4</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="65">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="65">15.99491400 15.99491400 97.90540600 1.00782500 15.99491400 15.99491400 1.00782500 15.99491400 15.99491400 97.90540600 97.90540600 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 97.90540600 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 15.99491400 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">43730.9318 72233.9199 102122.9131</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">47.804</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">40.997</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">219.115</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">307.916</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">225.906</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">227.684</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">214.210</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">220.171</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">8.265472</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <bond atomRefs2="a1 a53" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a48" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a49" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a57" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a62" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
               </bondArray>
               <formula concise="H18Mo9O38"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1471.437199999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/9Mo.16H2O.22O/h;;;;;;;;;16*1H2;;;;;;;;;;;;;;;;;;;;;;/q;3*+1;4*+2;+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14/rH12Mo8O32.H2MoO4.2H2O/c9-1(10,11)34-7(29,30,31)37-8(32,33,38(7)2(12,13)14)36-6(25,26,27,28)40(8)5(23,24,35-3(15,16,17)18)39(8)4(19,20,21)22;2-1(3,4)5;;/h9,15-16,19-20,23,25-27,29-30,32H;2-3H;2*1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;3;12;39;10;11;19;26;13;14;50;1;45;17;20;31;32;33;34;36;40;41;46;47;49;2;5;6;8;9;15;16;21;22;23;24;25;27;28;29;30;35;37;38;43;48;52/rA:65nOOMoHO1O1HO1O1MoMoMoMoOO1O1OMoMoOO1O3OO3O1MoO1O1O1O1OOOOO1OOO1MoOOHOHOOOO3OOHO1HHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s8;s2s6;s1;s7;;;s13;s5;;s11;;s3s12;s3s13;s3s18s19;s18;s15s16s22;s18;s10;s3;s19;s12;s13;;s19;s13;s10;s19;;s21s33s37s38;s10;s11;s36;s3s19;s41;s4s19;s26;s26;s3s12s13;s3;;s46;s11;s1;s50;s50;s20;s17;s49;s14;s47;s33;s34;s31;s32;s40;/rC:-7.3598,3.0635,3.4397;-4.7906,8.4479,2.8891;-3.5587,4.0307,3.8399;-.9901,1.9521,6.9292;-3.6234,.1402,1.2433;-5.9992,6.9449,4.8987;-3.8105,5.6053,1.1896;-7.0257,-1.2368,-.4073;-4.6166,10.5917,1.0115;-3.4084,9.9142,2.0602;-5.411,-.8303,.1381;-5.3555,6.763,3.2881;-6.1038,2.8536,1.9661;-4.4018,6.4012,1.0102;.0928,6.7833,5.1075;-1.8314,8.6469,4.1997;-4.9491,3.2336,.3748;-2.8902,.6439,2.8049;-.5378,2.9669,4.709;-5.0827,.7634,-.9287;2.6937,.635,4.3034;-3.5395,6.082,3.8387;-4.483,2.3846,2.8908;-2.3226,2.3524,3.9379;-1.3213,-.1798,2.9679;-1.5372,6.9312,4.4405;-3.9333,-.2094,3.9454;-2.6258,8.5338,1.24;-4.1851,3.7883,5.4407;.3354,2.3123,3.254;-6.9924,6.5573,2.3156;-7.2427,4.2441,1.0149;1.2001,-.0755,2.0143;.8082,4.2505,5.0971;-6.7033,1.319,1.428;-3.6587,10.6913,3.847;.0079,1.116,5.3286;.8874,-1.4579,4.5689;1.0447,.1778,3.9625;-1.8664,11.0848,1.7762;-5.6798,-1.4344,1.9799;-3.1253,10.1666,4.4883;-1.6755,4.6006,4.3467;-5.0567,-1.0343,2.6405;-1.1815,2.8467,6.574;-2.4696,6.6686,6.1629;-1.2092,6.5608,2.5216;-5.2759,4.6858,3.0463;-2.799,4.3217,1.7204;-1.6157,2.0724,1.2553;-3.3852,6.3487,6.0238;-4.4025,-2.0438,-.6162;-7.2239,3.9255,3.8898;-2.0504,3.0001,1.3667;-.7828,2.1677,1.7803;-4.8683,1.6007,-.4276;-4.0944,3.6564,.6671;-2.0836,4.999,1.8396;-3.7662,7.1525,.9083;-1.663,7.2895,2.006;.2837,-.2224,1.6888;.557,5.2269,5.2002;-7.0904,5.6998,1.778;-6.7369,4.4461,.1984;-1.9473,11.909,2.2998;/R:/0/N:39,18,10,26,12,13,19,3,33,21,38,5,25,27,36,40,9,28,46,47,15,16,31,6,1,17,32,35,34,45,30,49,29,37,2,23,43,24,22,48;11,20,41,8,52;14;50/E:(10,11)(12,13,14)(15,16)(17,18)(19,20)(21,22)(25,26,27)(29,30);(2,3)(4,5);;/CRV:8.7,10.1,11.1,12.1,13.1,14.1,17.1,18.1,21.1,22.1,24.1,28.1,31.1,33.1,38.3,39.3,40.3;4.1,5.1;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-6.828 -6.809 -6.790 -6.752 -6.733 -6.697 -6.669 -6.609 -6.585 -6.485 -4.351 -4.141 -3.832 -3.801 -3.762 -3.689 -3.637 -3.526 -3.419 -3.348</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000042158</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00031398632636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00020995257293</scalar>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="65">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 52 53 54 55 56 57 58 59 60 61 62 63 64 65</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="65">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="65">-0.7536 -0.9261 2.8773 0.2889 -0.8936 -0.7236 0.4151 -0.7345 -0.6981 2.2899 2.1570 2.4672 2.6534 -0.6956 -0.7986 -0.7996 -0.8470 2.4170 2.6058 -0.8138 -0.7225 -1.0976 -1.0511 -1.1150 -0.8639 2.4234 -0.7870 -0.8252 -0.6914 -0.8777 -0.7960 -0.8340 -0.8118 -0.7612 -0.7187 -0.7898 -0.9474 -0.7406 2.1427 -0.7895 -0.8076 0.3119 -1.0787 0.2961 -0.7368 -0.7864 -0.8222 -1.0990 -0.9312 -0.7245 0.2859 -0.7345 0.2939 0.3700 0.3411 0.3108 0.2782 0.2817 0.3007 0.3049 0.2957 0.2869 0.3185 0.3050 0.3063</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="65">1.8879 1.9581 0.2184 0.6015 1.9697 1.9868 0.4392 1.9777 1.9896 0.1349 0.1502 0.2010 0.1850 1.8384 1.9848 1.9927 1.8762 0.1741 0.2111 1.8729 1.9831 1.9365 1.9537 1.9315 1.9818 0.1773 1.9839 1.9806 1.9978 1.9766 1.8785 1.8867 1.8834 1.8776 1.9980 1.8850 1.9533 1.9792 0.1814 1.8763 1.8753 0.5683 1.9458 0.5643 1.8870 1.8821 1.8840 1.9394 1.8738 1.8415 0.5976 1.9822 0.5955 0.4656 0.5349 0.5452 0.5695 0.5862 0.5687 0.5442 0.5846 0.5436 0.5179 0.5905 0.5922</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="65">4.8385 4.9501 -0.5262 0.1096 4.9033 4.7143 0.1457 4.7362 4.6856 -0.1158 -0.0865 -0.2997 -0.3699 4.8227 4.7902 4.7846 4.9435 -0.2095 -0.3917 4.9171 4.7176 5.1349 5.0734 5.1588 4.8617 -0.2358 4.7804 4.8214 4.6686 4.8770 4.8939 4.9156 4.9014 4.8595 4.6954 4.8783 4.9711 4.7404 -0.0976 4.8861 4.9069 0.1198 5.1085 0.1396 4.8220 4.8777 4.9103 5.1343 5.0263 4.8486 0.1165 4.7312 0.1106 0.1644 0.1240 0.1441 0.1522 0.1321 0.1306 0.1509 0.1198 0.1695 0.1636 0.1045 0.1015</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="65">0.0272 0.0178 3.4305 0.0000 0.0205 0.0225 0.0000 0.0207 0.0230 3.6910 3.7793 3.6315 3.5315 0.0345 0.0235 0.0222 0.0274 3.6184 3.5749 0.0238 0.0218 0.0262 0.0239 0.0248 0.0204 3.6351 0.0227 0.0233 0.0250 0.0240 0.0236 0.0317 0.0270 0.0242 0.0253 0.0266 0.0230 0.0210 3.7735 0.0271 0.0253 0.0000 0.0243 0.0000 0.0278 0.0266 0.0278 0.0253 0.0311 0.0344 0.0000 0.0211 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>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="65">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 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="65">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 52 53 54 55 56 57 58 59 60 61 62 63 64 65</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="65">O O Mo H O O H O O Mo Mo Mo Mo O O O O Mo Mo O O O O O O Mo O O O O O O O O O O O O Mo O O H O H O O O O O O H O H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="65">-0.572551 -0.980229 2.661900 0.086741 -0.953856 -0.817723 0.051923 -0.851931 -0.811365 2.623198 2.600190 2.641091 2.669910 -0.325781 -0.765817 -0.839242 -0.567114 2.599829 2.667462 -0.658394 -0.840992 -1.053585 -1.029582 -1.076429 -0.902162 2.640249 -0.811068 -0.754627 -0.750727 -0.888854 -0.639126 -0.541931 -0.636419 -0.618412 -0.802667 -0.602731 -0.990896 -0.861017 2.588250 -0.623927 -0.654033 0.077400 -1.038856 0.039408 -0.587369 -0.622429 -0.600336 -1.054890 -0.494814 -0.351054 0.067836 -0.858663 0.091917 0.044328 0.054117 0.053508 0.060117 0.047916 0.058264 0.042055 0.068447 0.060205 0.057438 0.081561 0.096341</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="65">-0.750463 -0.745475 1.915335 0.346742 -0.735882 -0.668912 0.247257 -0.700265 -0.647706 1.975842 2.002952 1.956435 1.942784 -0.662393 -0.642601 -0.660305 -0.638809 1.912381 1.865819 -0.804304 -0.698082 -0.666948 -0.729234 -0.697148 -0.728284 1.927229 -0.686439 -0.607388 -0.610424 -0.678992 -0.765895 -0.777481 -0.821442 -0.717065 -0.605548 -0.786795 -0.728212 -0.728687 1.976234 -0.810147 -0.789991 0.361948 -0.639840 0.287644 -0.776415 -0.806384 -0.768223 -0.683514 -0.655698 -0.685453 0.321570 -0.707877 0.357077 0.249107 0.277083 0.310200 0.256452 0.255498 0.251694 0.262973 0.358663 0.315060 0.330952 0.356384 0.393410</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="65">-0.768747 -0.828299 1.939191 0.401651 -0.741065 -0.683696 0.271531 -0.755594 -0.694334 2.214325 2.184007 2.029811 2.099460 -0.764628 -0.660965 -0.780345 -0.730965 1.984046 2.058675 -0.891824 -0.751234 -0.691929 -0.796883 -0.761687 -0.794004 2.086391 -0.640100 -0.688534 -0.618506 -0.750742 -0.860087 -0.870198 -0.798551 -0.737779 -0.641981 -0.862751 -0.867623 -0.778363 2.197042 -0.858733 -0.716429 0.435779 -0.743851 0.145535 -0.818028 -0.860293 -0.876221 -0.726996 -0.592273 -0.773497 0.370853 -0.753473 0.356839 0.258364 0.345449 0.379574 0.308152 0.273765 0.263399 0.349363 0.336251 0.334554 0.502418 0.391598 0.413189</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">58.11015055 -54.80001120 -51.30152912</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">94.92985681</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.67220442 206.99877750 101.27137526 -118.25648608 -207.94220972 137.92869051</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-297.5401</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">-61.4315</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">269.0478</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-337.4664</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-18.7604</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-446.1505</scalar>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
