<?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">Mar19-2021 00:41:04</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</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="V" id="a1" x3="4.2835" y3="1.8443" z3="9.8019"/>
                  <atom elementType="V" id="a2" x3="5.8063" y3="4.7783" z3="9.1863"/>
                  <atom elementType="V"
                        id="a3"
                        x3="5.6877"
                        y3="8.8931"
                        z3="14.3528"/>
                  <atom elementType="O" id="a4" x3="4.3592" y3="5.8689" z3="8.9441"/>
                  <atom elementType="O" id="a5" x3="6.4093" y3="4.3148" z3="7.7069"/>
                  <atom elementType="O" id="a6" x3="3.3628" y3="2.0955" z3="8.4420"/>
                  <atom elementType="O" id="a7" x3="5.2821" y3="0.5358" z3="9.5682"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.9872"
                        y3="5.5686"
                        z3="10.0428"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.9274"
                        y3="8.5635"
                        z3="13.3016"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.3421"
                        y3="7.3733"
                        z3="15.3055"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.1322"
                        y3="10.1354"
                        z3="15.3668"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.2966"
                        y3="3.3207"
                        z3="10.1648"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.1516"
                        y3="1.5541"
                        z3="11.2028"/>
                  <atom elementType="V"
                        id="a14"
                        x3="1.4938"
                        y3="1.4224"
                        z3="15.6049"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.1325"
                        y3="4.6305"
                        z3="16.4234"/>
                  <atom elementType="V"
                        id="a16"
                        x3="4.4930"
                        y3="7.0318"
                        z3="16.8874"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.0529"
                        y3="5.0115"
                        z3="17.6292"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.5583"
                        y3="5.1836"
                        z3="14.9683"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.9776"
                        y3="0.0302"
                        z3="16.3745"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-0.1485"
                        y3="1.6164"
                        z3="15.7776"/>
                  <atom elementType="O"
                        id="a21"
                        x3="3.7683"
                        y3="5.3617"
                        z3="16.7922"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.3168"
                        y3="8.1641"
                        z3="17.1767"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.3774"
                        y3="2.8218"
                        z3="16.3722"/>
                  <atom elementType="O"
                        id="a24"
                        x3="5.6069"
                        y3="7.0501"
                        z3="18.1262"/>
                  <atom elementType="V"
                        id="a25"
                        x3="3.2464"
                        y3="0.6875"
                        z3="12.8102"/>
                  <atom elementType="O"
                        id="a26"
                        x3="3.0700"
                        y3="-0.9501"
                        z3="12.5774"/>
                  <atom elementType="O"
                        id="a27"
                        x3="4.6995"
                        y3="0.9886"
                        z3="13.5529"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.8624"
                        y3="1.3151"
                        z3="13.8210"/>
                  <atom elementType="V"
                        id="a29"
                        x3="3.8651"
                        y3="9.7680"
                        z3="11.6793"/>
                  <atom elementType="O"
                        id="a30"
                        x3="2.2939"
                        y3="10.3056"
                        z3="11.5586"/>
                  <atom elementType="O"
                        id="a31"
                        x3="4.8906"
                        y3="10.9602"
                        z3="11.1416"/>
                  <atom elementType="O"
                        id="a32"
                        x3="4.1839"
                        y3="9.3782"
                        z3="13.4342"/>
                  <atom elementType="V"
                        id="a33"
                        x3="4.0965"
                        y3="7.6752"
                        z3="8.9588"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.2901"
                        y3="8.4532"
                        z3="8.1040"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.0685"
                        y3="8.2581"
                        z3="10.6833"/>
                  <atom elementType="O"
                        id="a36"
                        x3="2.6248"
                        y3="7.9832"
                        z3="8.2439"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1326"
                        y3="5.1742"
                        z3="14.1546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
               </bondArray>
               <formula concise="HO27V9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">890.4573000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.2835,1.8443,9.8019;5.8063,4.7783,9.1863;5.6877,8.8931,14.3528;4.3592,5.8689,8.9441;6.4093,4.3148,7.7069;3.3628,2.0955,8.442;5.2821,.5358,9.5682;6.9872,5.5686,10.0428;6.9274,8.5635,13.3016;5.3421,7.3733,15.3055;6.1322,10.1354,15.3668;5.2966,3.3207,10.1648;3.1516,1.5541,11.2028;1.4938,1.4224,15.6049;2.1325,4.6305,16.4234;4.493,7.0318,16.8874;1.0529,5.0115,17.6292;1.5583,5.1836,14.9683;1.9776,.0302,16.3745;-.1485,1.6164,15.7776;3.7683,5.3617,16.7922;3.3168,8.1641,17.1767;2.3774,2.8218,16.3722;5.6069,7.0501,18.1262;3.2464,.6875,12.8102;3.07,-.9501,12.5774;4.6995,.9886,13.5529;1.8624,1.3151,13.821;3.8651,9.768,11.6793;2.2939,10.3056,11.5586;4.8906,10.9602,11.1416;4.1839,9.3782,13.4342;4.0965,7.6752,8.9588;5.2901,8.4532,8.104;4.0685,8.2581,10.6833;2.6248,7.9832,8.2439;2.1326,5.1742,14.1546;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2486" startLine="2484">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2490" startLine="2488">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2499" startLine="2492">
                     <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="V" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.V</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar19-2021 00:41:02</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">Vanadium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">2p</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar19-2021 00:41:03</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Mar19-2021 00:41:01</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">-11.94024025</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.19574531</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">0.02926680</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">0.19574531</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02926680</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14711530</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">0.02918964</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="V"
                                 id="a1"
                                 x3="4.282271"
                                 y3="1.837913"
                                 z3="9.814348"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.792745"
                                 y3="4.779206"
                                 z3="9.203881"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.699852"
                                 y3="8.903536"
                                 z3="14.368061"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.340863"
                                 y3="5.864337"
                                 z3="8.966678"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.395653"
                                 y3="4.321838"
                                 z3="7.722713"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.363256"
                                 y3="2.085131"
                                 z3="8.452987"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.285192"
                                 y3="0.532478"
                                 z3="9.584328"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.971235"
                                 y3="5.572531"
                                 z3="10.06086"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.939395"
                                 y3="8.582375"
                                 z3="13.315948"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.365178"
                                 y3="7.377905"
                                 z3="15.321542"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.137542"
                                 y3="10.144845"
                                 z3="15.38433"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.289435"
                                 y3="3.31748"
                                 z3="10.179636"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.148276"
                                 y3="1.545193"
                                 z3="11.213865"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.484543"
                                 y3="1.428248"
                                 z3="15.608533"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.186347"
                                 y3="4.621907"
                                 z3="16.37986"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.507614"
                                 y3="7.028541"
                                 z3="16.88988"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.068919"
                                 y3="5.044444"
                                 z3="17.488236"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.612233"
                                 y3="5.191911"
                                 z3="14.821213"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="1.948507"
                                 y3="0.045357"
                                 z3="16.394762"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.147931"
                                 y3="1.659242"
                                 z3="15.78268"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.78582"
                                 y3="5.342017"
                                 z3="16.774795"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.314344"
                                 y3="8.139637"
                                 z3="17.166007"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.394489"
                                 y3="2.836795"
                                 z3="16.362217"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.594754"
                                 y3="7.045468"
                                 z3="18.14441"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.242889"
                                 y3="0.685335"
                                 z3="12.823068"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.071442"
                                 y3="-0.952645"
                                 z3="12.599933"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.691242"
                                 y3="0.994888"
                                 z3="13.569477"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.853014"
                                 y3="1.314632"
                                 z3="13.830871"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.857583"
                                 y3="9.764138"
                                 z3="11.701663"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.283772"
                                 y3="10.295965"
                                 z3="11.592767"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.874685"
                                 y3="10.958588"
                                 z3="11.154562"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.190806"
                                 y3="9.379054"
                                 z3="13.455663"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.07176"
                                 y3="7.669596"
                                 z3="8.982319"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.254373"
                                 y3="8.4514"
                                 z3="8.116074"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.057302"
                                 y3="8.253323"
                                 z3="10.706778"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.592271"
                                 y3="7.971495"
                                 z3="8.28131"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.179559"
                                 y3="5.133386"
                                 z3="14.022895"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.2823,1.8379,9.8143;5.7927,4.7792,9.2039;5.6999,8.9035,14.3681;4.3409,5.8643,8.9667;6.3957,4.3218,7.7227;3.3633,2.0851,8.453;5.2852,.5325,9.5843;6.9712,5.5725,10.0609;6.9394,8.5824,13.3159;5.3652,7.3779,15.3215;6.1375,10.1448,15.3843;5.2894,3.3175,10.1796;3.1483,1.5452,11.2139;1.4845,1.4282,15.6085;2.1863,4.6219,16.3799;4.5076,7.0285,16.8899;1.0689,5.0444,17.4882;1.6122,5.1919,14.8212;1.9485,.0454,16.3948;-.1479,1.6592,15.7827;3.7858,5.342,16.7748;3.3143,8.1396,17.166;2.3945,2.8368,16.3622;5.5948,7.0455,18.1444;3.2429,.6853,12.8231;3.0714,-.9526,12.5999;4.6912,.9949,13.5695;1.853,1.3146,13.8309;3.8576,9.7641,11.7017;2.2838,10.296,11.5928;4.8747,10.9586,11.1546;4.1908,9.3791,13.4557;4.0718,7.6696,8.9823;5.2544,8.4514,8.1161;4.0573,8.2533,10.7068;2.5923,7.9715,8.2813;2.1796,5.1334,14.0229;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95444908</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05004616</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">0.01069772</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">0.05004616</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01069772</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16193449</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">0.03811901</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="V"
                                 id="a1"
                                 x3="4.251495"
                                 y3="1.825812"
                                 z3="9.821354"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.775717"
                                 y3="4.767618"
                                 z3="9.242635"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.701145"
                                 y3="8.957177"
                                 z3="14.394188"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.329369"
                                 y3="5.859071"
                                 z3="9.000969"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.389441"
                                 y3="4.319616"
                                 z3="7.763188"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.333918"
                                 y3="2.086611"
                                 z3="8.461803"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.251941"
                                 y3="0.520522"
                                 z3="9.581083"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.949383"
                                 y3="5.551447"
                                 z3="10.114803"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.95393"
                                 y3="8.664434"
                                 z3="13.350695"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.39165"
                                 y3="7.417596"
                                 z3="15.342345"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.10709"
                                 y3="10.200724"
                                 z3="15.419784"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.261054"
                                 y3="3.299282"
                                 z3="10.202988"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.116548"
                                 y3="1.52136"
                                 z3="11.21875"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.489109"
                                 y3="1.425382"
                                 z3="15.616309"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.25381"
                                 y3="4.613755"
                                 z3="16.297326"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.517273"
                                 y3="7.038493"
                                 z3="16.885802"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.095353"
                                 y3="5.077119"
                                 z3="17.326301"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.706071"
                                 y3="5.174659"
                                 z3="14.677415"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="1.95497"
                                 y3="0.057859"
                                 z3="16.422805"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.13428"
                                 y3="1.677827"
                                 z3="15.819986"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.81123"
                                 y3="5.328859"
                                 z3="16.730364"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.299756"
                                 y3="8.12115"
                                 z3="17.156045"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.432946"
                                 y3="2.854949"
                                 z3="16.328116"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.572351"
                                 y3="7.051129"
                                 z3="18.163641"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.213995"
                                 y3="0.656175"
                                 z3="12.82264"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="3.036644"
                                 y3="-0.980289"
                                 z3="12.599499"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.664101"
                                 y3="0.96037"
                                 z3="13.566188"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.828675"
                                 y3="1.29039"
                                 z3="13.841421"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.850123"
                                 y3="9.774452"
                                 z3="11.717978"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.273036"
                                 y3="10.296047"
                                 z3="11.609623"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.858453"
                                 y3="10.970637"
                                 z3="11.159258"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.190165"
                                 y3="9.405518"
                                 z3="13.475193"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.066726"
                                 y3="7.66529"
                                 z3="9.012277"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.249604"
                                 y3="8.440729"
                                 z3="8.140727"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.054673"
                                 y3="8.257464"
                                 z3="10.73414"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.586986"
                                 y3="7.968531"
                                 z3="8.312581"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.296775"
                                 y3="5.049723"
                                 z3="13.908925"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.2515,1.8258,9.8214;5.7757,4.7676,9.2426;5.7011,8.9572,14.3942;4.3294,5.8591,9.001;6.3894,4.3196,7.7632;3.3339,2.0866,8.4618;5.2519,.5205,9.5811;6.9494,5.5514,10.1148;6.9539,8.6644,13.3507;5.3917,7.4176,15.3423;6.1071,10.2007,15.4198;5.2611,3.2993,10.203;3.1165,1.5214,11.2188;1.4891,1.4254,15.6163;2.2538,4.6138,16.2973;4.5173,7.0385,16.8858;1.0954,5.0771,17.3263;1.7061,5.1747,14.6774;1.955,.0579,16.4228;-.1343,1.6778,15.82;3.8112,5.3289,16.7304;3.2998,8.1212,17.156;2.4329,2.8549,16.3281;5.5724,7.0511,18.1636;3.214,.6562,12.8226;3.0366,-.9803,12.5995;4.6641,.9604,13.5662;1.8287,1.2904,13.8414;3.8501,9.7745,11.718;2.273,10.296,11.6096;4.8585,10.9706,11.1593;4.1902,9.4055,13.4752;4.0667,7.6653,9.0123;5.2496,8.4407,8.1407;4.0547,8.2575,10.7341;2.587,7.9685,8.3126;2.2968,5.0497,13.9089;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95731799</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01800652</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">0.00378810</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">0.01800652</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00378810</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10964873</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">0.03017779</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="V"
                                 id="a1"
                                 x3="4.240039"
                                 y3="1.808915"
                                 z3="9.824302"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.764873"
                                 y3="4.756879"
                                 z3="9.275731"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.702152"
                                 y3="9.003858"
                                 z3="14.414785"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.319526"
                                 y3="5.849112"
                                 z3="9.032374"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.388505"
                                 y3="4.319432"
                                 z3="7.797383"/>
                           <atom elementType="O"
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                                 x3="3.331229"
                                 y3="2.076759"
                                 z3="8.460386"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.24299"
                                 y3="0.505925"
                                 z3="9.5828"/>
                           <atom elementType="O"
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                                 x3="6.93212"
                                 y3="5.535463"
                                 z3="10.1612"/>
                           <atom elementType="O"
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                                 x3="6.963743"
                                 y3="8.739446"
                                 z3="13.37504"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.421712"
                                 y3="7.453418"
                                 z3="15.360144"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.079252"
                                 y3="10.251931"
                                 z3="15.44539"/>
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                                 id="a12"
                                 x3="5.244854"
                                 y3="3.2810"
                                 z3="10.221882"/>
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                                 z3="11.212977"/>
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                                 z3="15.609198"/>
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                                 z3="16.230295"/>
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                                 y3="7.04737"
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                                 x3="-0.132176"
                                 y3="1.696761"
                                 z3="15.831607"/>
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                                 x3="3.834892"
                                 y3="5.329123"
                                 z3="16.694419"/>
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                                 id="a22"
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                                 y3="8.11854"
                                 z3="17.16553"/>
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                                 id="a23"
                                 x3="2.452816"
                                 y3="2.874076"
                                 z3="16.289171"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.581336"
                                 y3="7.041962"
                                 z3="18.174924"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.186047"
                                 y3="0.627166"
                                 z3="12.814143"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.996285"
                                 y3="-1.007645"
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                           <atom elementType="O"
                                 id="a27"
                                 x3="4.637094"
                                 y3="0.919835"
                                 z3="13.559263"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.804338"
                                 y3="1.272464"
                                 z3="13.83654"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.833124"
                                 y3="9.775537"
                                 z3="11.734526"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.250526"
                                 y3="10.280452"
                                 z3="11.630621"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.826127"
                                 y3="10.977608"
                                 z3="11.161801"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.18592"
                                 y3="9.423376"
                                 z3="13.493717"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.056746"
                                 y3="7.655224"
                                 z3="9.04036"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.238413"
                                 y3="8.428047"
                                 z3="8.164782"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.047193"
                                 y3="8.253841"
                                 z3="10.760425"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.57601"
                                 y3="7.956235"
                                 z3="8.34222"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.404107"
                                 y3="4.998931"
                                 z3="13.839761"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.24,1.8089,9.8243;5.7649,4.7569,9.2757;5.7022,9.0039,14.4148;4.3195,5.8491,9.0324;6.3885,4.3194,7.7974;3.3312,2.0768,8.4604;5.243,.5059,9.5828;6.9321,5.5355,10.1612;6.9637,8.7394,13.375;5.4217,7.4534,15.3601;6.0793,10.2519,15.4454;5.2449,3.281,10.2219;3.0958,1.4948,11.213;1.486,1.4313,15.6092;2.2932,4.624,16.2303;4.5396,7.0474,16.8868;1.1048,5.1173,17.2167;1.7839,5.1747,14.5755;1.9533,.0743,16.4317;-.1322,1.6968,15.8316;3.8349,5.3291,16.6944;3.3148,8.1185,17.1655;2.4528,2.8741,16.2892;5.5813,7.042,18.1749;3.186,.6272,12.8141;2.9963,-1.0076,12.5908;4.6371,.9198,13.5593;1.8043,1.2725,13.8365;3.8331,9.7755,11.7345;2.2505,10.2805,11.6306;4.8261,10.9776,11.1618;4.1859,9.4234,13.4937;4.0567,7.6552,9.0404;5.2384,8.428,8.1648;4.0472,8.2538,10.7604;2.576,7.9562,8.3422;2.4041,4.9989,13.8398;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95761354</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00599991</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">0.00162375</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">0.00599991</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00162375</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13846496</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">0.03571625</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="V"
                                 id="a1"
                                 x3="4.227269"
                                 y3="1.784665"
                                 z3="9.82734"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.745288"
                                 y3="4.743999"
                                 z3="9.315768"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.713581"
                                 y3="9.058783"
                                 z3="14.440121"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.30009"
                                 y3="5.837205"
                                 z3="9.077148"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.376672"
                                 y3="4.322195"
                                 z3="7.836324"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.327636"
                                 y3="2.058761"
                                 z3="8.458797"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.236327"
                                 y3="0.486822"
                                 z3="9.584207"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.907265"
                                 y3="5.514676"
                                 z3="10.215149"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.982201"
                                 y3="8.820833"
                                 z3="13.402778"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.458379"
                                 y3="7.497536"
                                 z3="15.380688"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.065782"
                                 y3="10.309258"
                                 z3="15.476231"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.223114"
                                 y3="3.257099"
                                 z3="10.243698"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.073018"
                                 y3="1.455837"
                                 z3="11.20538"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.486168"
                                 y3="1.43366"
                                 z3="15.59988"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.320814"
                                 y3="4.643016"
                                 z3="16.140938"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.558001"
                                 y3="7.06126"
                                 z3="16.883116"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.100601"
                                 y3="5.165444"
                                 z3="17.078188"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.867821"
                                 y3="5.172646"
                                 z3="14.452137"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="1.967985"
                                 y3="0.095381"
                                 z3="16.444223"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.127909"
                                 y3="1.702342"
                                 z3="15.844425"/>
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                                 id="a21"
                                 x3="3.85008"
                                 y3="5.339897"
                                 z3="16.643904"/>
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                                 id="a22"
                                 x3="3.330887"
                                 y3="8.126809"
                                 z3="17.17041"/>
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                                 id="a23"
                                 x3="2.468128"
                                 y3="2.897884"
                                 z3="16.234425"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.582862"
                                 y3="7.026456"
                                 z3="18.184342"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.159721"
                                 y3="0.58997"
                                 z3="12.80568"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.965588"
                                 y3="-1.044647"
                                 z3="12.584842"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.610055"
                                 y3="0.879732"
                                 z3="13.552043"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.777758"
                                 y3="1.240938"
                                 z3="13.829723"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.822526"
                                 y3="9.781982"
                                 z3="11.757446"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.235368"
                                 y3="10.273428"
                                 z3="11.661647"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.800693"
                                 y3="10.985126"
                                 z3="11.162355"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.193196"
                                 y3="9.453257"
                                 z3="13.518469"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.038274"
                                 y3="7.643338"
                                 z3="9.080746"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.215483"
                                 y3="8.410741"
                                 z3="8.194383"/>
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                                 id="a35"
                                 x3="4.040347"
                                 y3="8.251862"
                                 z3="10.797845"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.553663"
                                 y3="7.942606"
                                 z3="8.390534"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.526497"
                                 y3="4.946695"
                                 z3="13.763816"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95769923</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00649842</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">0.00138059</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">0.00649842</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00138059</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11046429</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">0.02783190</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="V"
                                 id="a1"
                                 x3="4.204358"
                                 y3="1.769808"
                                 z3="9.825056"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.727828"
                                 y3="4.733318"
                                 z3="9.3446"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.721866"
                                 y3="9.103019"
                                 z3="14.461633"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.28552"
                                 y3="5.830029"
                                 z3="9.107739"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.367038"
                                 y3="4.323693"
                                 z3="7.865344"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.30705"
                                 y3="2.055639"
                                 z3="8.45746"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.214412"
                                 y3="0.474756"
                                 z3="9.571425"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.885235"
                                 y3="5.496141"
                                 z3="10.257191"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.996677"
                                 y3="8.874901"
                                 z3="13.429384"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.482964"
                                 y3="7.540099"
                                 z3="15.408688"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.05901"
                                 y3="10.360553"
                                 z3="15.493851"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.198802"
                                 y3="3.238429"
                                 z3="10.255977"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.046172"
                                 y3="1.42452"
                                 z3="11.197134"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.496424"
                                 y3="1.426052"
                                 z3="15.598258"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.337188"
                                 y3="4.653837"
                                 z3="16.077451"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.557071"
                                 y3="7.081843"
                                 z3="16.886248"/>
                           <atom elementType="O"
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                                 x3="1.088511"
                                 y3="5.189944"
                                 z3="16.971419"/>
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                                 x3="1.939191"
                                 y3="5.159109"
                                 z3="14.366553"/>
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                                 x3="2.001021"
                                 y3="0.104419"
                                 z3="16.455698"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.114335"
                                 y3="1.690425"
                                 z3="15.868886"/>
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                                 x3="3.855316"
                                 y3="5.357472"
                                 z3="16.612019"/>
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                                 id="a22"
                                 x3="3.326278"
                                 y3="8.143759"
                                 z3="17.170522"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.485358"
                                 y3="2.908794"
                                 z3="16.191907"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.563614"
                                 y3="7.028911"
                                 z3="18.201759"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.137763"
                                 y3="0.56035"
                                 z3="12.796575"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.944782"
                                 y3="-1.07448"
                                 z3="12.575002"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.589202"
                                 y3="0.850724"
                                 z3="13.539454"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.755422"
                                 y3="1.206137"
                                 z3="13.82805"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.822854"
                                 y3="9.788107"
                                 z3="11.768912"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.23336"
                                 y3="10.271499"
                                 z3="11.675343"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.791793"
                                 y3="10.989213"
                                 z3="11.155512"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.203729"
                                 y3="9.481138"
                                 z3="13.532797"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.03163"
                                 y3="7.63686"
                                 z3="9.1065"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.210746"
                                 y3="8.394463"
                                 z3="8.214364"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.043823"
                                 y3="8.250394"
                                 z3="10.822466"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.546593"
                                 y3="7.941632"
                                 z3="8.420129"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.636961"
                                 y3="4.901984"
                                 z3="13.727842"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95763826</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00556498</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">0.00118760</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">0.00556498</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00118760</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09467150</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">0.02697425</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="V"
                                 id="a1"
                                 x3="4.181681"
                                 y3="1.755178"
                                 z3="9.820169"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.718809"
                                 y3="4.719495"
                                 z3="9.380292"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.723314"
                                 y3="9.151748"
                                 z3="14.47993"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.279702"
                                 y3="5.818894"
                                 z3="9.139477"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.373085"
                                 y3="4.323656"
                                 z3="7.903974"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.28951"
                                 y3="2.05833"
                                 z3="8.452996"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.189605"
                                 y3="0.46076"
                                 z3="9.55513"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.866988"
                                 y3="5.472377"
                                 z3="10.312812"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.004145"
                                 y3="8.940637"
                                 z3="13.451211"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.510438"
                                 y3="7.586885"
                                 z3="15.433611"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.039048"
                                 y3="10.418008"
                                 z3="15.508221"/>
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                                 id="a12"
                                 x3="5.17775"
                                 y3="3.216135"
                                 z3="10.270412"/>
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                                 id="a13"
                                 x3="3.016173"
                                 y3="1.394348"
                                 z3="11.183228"/>
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                                 x3="1.507858"
                                 y3="1.425517"
                                 z3="15.591584"/>
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                                 id="a15"
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                                 y3="4.665814"
                                 z3="16.020925"/>
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                                 z3="16.887847"/>
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                                 x3="-0.097637"
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                                 id="a23"
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                                 z3="16.144508"/>
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                                 id="a24"
                                 x3="5.557839"
                                 y3="7.024943"
                                 z3="18.21308"/>
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                                 id="a25"
                                 x3="3.108061"
                                 y3="0.529486"
                                 z3="12.78111"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.905892"
                                 y3="-1.104033"
                                 z3="12.556678"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.563207"
                                 y3="0.810698"
                                 z3="13.519537"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.730092"
                                 y3="1.176877"
                                 z3="13.820693"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.811503"
                                 y3="9.788039"
                                 z3="11.779031"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.215954"
                                 y3="10.251207"
                                 z3="11.687856"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.762526"
                                 y3="10.994175"
                                 z3="11.147948"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.204882"
                                 y3="9.505487"
                                 z3="13.545067"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.033097"
                                 y3="7.626275"
                                 z3="9.131706"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.216867"
                                 y3="8.374974"
                                 z3="8.238184"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.047996"
                                 y3="8.244499"
                                 z3="10.846444"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.550116"
                                 y3="7.935593"
                                 z3="8.443068"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.731633"
                                 y3="4.880443"
                                 z3="13.703134"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1817,1.7552,9.8202;5.7188,4.7195,9.3803;5.7233,9.1517,14.4799;4.2797,5.8189,9.1395;6.3731,4.3237,7.904;3.2895,2.0583,8.453;5.1896,.4608,9.5551;6.867,5.4724,10.3128;7.0041,8.9406,13.4512;5.5104,7.5869,15.4336;6.039,10.418,15.5082;5.1777,3.2161,10.2704;3.0162,1.3943,11.1832;1.5079,1.4255,15.5916;2.3591,4.6658,16.0209;4.5646,7.0994,16.8878;1.0928,5.2071,16.8857;2.0036,5.1546,14.3005;2.0304,.1169,16.4587;-.0976,1.6928,15.8903;3.8714,5.376,16.5774;3.3305,8.1564,17.1768;2.5087,2.918,16.1445;5.5578,7.0249,18.2131;3.1081,.5295,12.7811;2.9059,-1.104,12.5567;4.5632,.8107,13.5195;1.7301,1.1769,13.8207;3.8115,9.788,11.779;2.216,10.2512,11.6879;4.7625,10.9942,11.1479;4.2049,9.5055,13.5451;4.0331,7.6263,9.1317;5.2169,8.375,8.2382;4.048,8.2445,10.8464;2.5501,7.9356,8.4431;2.7316,4.8804,13.7031;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95748806</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00377095</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">0.00087911</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">0.00377095</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00087911</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05680129</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">0.01823047</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="V"
                                 id="a1"
                                 x3="4.174331"
                                 y3="1.748621"
                                 z3="9.820322"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.718933"
                                 y3="4.713895"
                                 z3="9.417913"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.722538"
                                 y3="9.179032"
                                 z3="14.482345"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.279676"
                                 y3="5.810105"
                                 z3="9.165384"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.392861"
                                 y3="4.32852"
                                 z3="7.947679"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.293549"
                                 y3="2.064429"
                                 z3="8.448612"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.182193"
                                 y3="0.454632"
                                 z3="9.552499"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.853269"
                                 y3="5.463901"
                                 z3="10.369613"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.002269"
                                 y3="8.977986"
                                 z3="13.450077"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.529539"
                                 y3="7.613234"
                                 z3="15.43939"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="6.030197"
                                 y3="10.449573"
                                 z3="15.507807"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.168586"
                                 y3="3.203942"
                                 z3="10.290292"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.996947"
                                 y3="1.377946"
                                 z3="11.170913"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.513763"
                                 y3="1.43201"
                                 z3="15.582927"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.381817"
                                 y3="4.670712"
                                 z3="15.990103"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.57729"
                                 y3="7.105547"
                                 z3="16.882818"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.11107"
                                 y3="5.212111"
                                 z3="16.845655"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.039173"
                                 y3="5.155333"
                                 z3="14.269044"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.037812"
                                 y3="0.126693"
                                 z3="16.454299"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-0.086391"
                                 y3="1.712272"
                                 z3="15.898418"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="3.892072"
                                 y3="5.384483"
                                 z3="16.551788"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.339814"
                                 y3="8.156943"
                                 z3="17.178309"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.529379"
                                 y3="2.921258"
                                 z3="16.112444"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.565877"
                                 y3="7.018793"
                                 z3="18.210921"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="3.081328"
                                 y3="0.509354"
                                 z3="12.766844"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.862675"
                                 y3="-1.121601"
                                 z3="12.537892"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.540302"
                                 y3="0.77406"
                                 z3="13.503619"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.710761"
                                 y3="1.165835"
                                 z3="13.810959"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.793992"
                                 y3="9.786854"
                                 z3="11.784949"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.192689"
                                 y3="10.230553"
                                 z3="11.698598"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.727967"
                                 y3="10.999933"
                                 z3="11.141997"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.199737"
                                 y3="9.519068"
                                 z3="13.550593"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.032968"
                                 y3="7.617032"
                                 z3="9.148781"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.219209"
                                 y3="8.361519"
                                 z3="8.254998"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.046043"
                                 y3="8.240304"
                                 z3="10.861854"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.55158"
                                 y3="7.924085"
                                 z3="8.455816"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.775414"
                                 y3="4.878526"
                                 z3="13.682677"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1743,1.7486,9.8203;5.7189,4.7139,9.4179;5.7225,9.179,14.4823;4.2797,5.8101,9.1654;6.3929,4.3285,7.9477;3.2935,2.0644,8.4486;5.1822,.4546,9.5525;6.8533,5.4639,10.3696;7.0023,8.978,13.4501;5.5295,7.6132,15.4394;6.0302,10.4496,15.5078;5.1686,3.2039,10.2903;2.9969,1.3779,11.1709;1.5138,1.432,15.5829;2.3818,4.6707,15.9901;4.5773,7.1055,16.8828;1.1111,5.2121,16.8457;2.0392,5.1553,14.269;2.0378,.1267,16.4543;-.0864,1.7123,15.8984;3.8921,5.3845,16.5518;3.3398,8.1569,17.1783;2.5294,2.9213,16.1124;5.5659,7.0188,18.2109;3.0813,.5094,12.7668;2.8627,-1.1216,12.5379;4.5403,.7741,13.5036;1.7108,1.1658,13.811;3.794,9.7869,11.7849;2.1927,10.2306,11.6986;4.728,10.9999,11.142;4.1997,9.5191,13.5506;4.033,7.617,9.1488;5.2192,8.3615,8.255;4.046,8.2403,10.8619;2.5516,7.9241,8.4558;2.7754,4.8785,13.6827;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95730891</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00377894</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">0.00077890</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">0.00377894</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00077890</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.30021216</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">0.10392560</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="4.146016"
                                 y3="1.700335"
                                 z3="9.826112"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.702802"
                                 y3="4.674858"
                                 z3="9.625275"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.719871"
                                 y3="9.32647"
                                 z3="14.503745"/>
                           <atom elementType="O"
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                                 x3="4.263412"
                                 y3="5.756105"
                                 z3="9.320814"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.47187"
                                 y3="4.349133"
                                 z3="8.187584"/>
                           <atom elementType="O"
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                                 z3="8.426103"/>
                           <atom elementType="O"
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                                 y3="0.411254"
                                 z3="9.557453"/>
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                                 z3="13.452053"/>
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                                 x3="5.977725"
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                                 z3="15.521495"/>
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                                 x3="5.614751"
                                 y3="6.971054"
                                 z3="18.189847"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.940284"
                                 y3="0.405574"
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                           <atom elementType="O"
                                 id="a26"
                                 x3="2.630377"
                                 y3="-1.209553"
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                                 x3="4.415557"
                                 y3="0.583536"
                                 z3="13.421342"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.611923"
                                 y3="1.119244"
                                 z3="13.754893"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.696809"
                                 y3="9.773277"
                                 z3="11.834726"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.068402"
                                 y3="10.111425"
                                 z3="11.783195"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.533891"
                                 y3="11.018423"
                                 z3="11.123526"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.171929"
                                 y3="9.589995"
                                 z3="13.594186"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.019763"
                                 y3="7.560584"
                                 z3="9.260113"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.218468"
                                 y3="8.280461"
                                 z3="8.362135"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.026311"
                                 y3="8.213536"
                                 z3="10.962553"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.546066"
                                 y3="7.857656"
                                 z3="8.546759"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.022865"
                                 y3="4.882828"
                                 z3="13.535882"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.146,1.7003,9.8261;5.7028,4.6749,9.6253;5.7199,9.3265,14.5037;4.2634,5.7561,9.3208;6.4719,4.3491,8.1876;3.3355,2.074,8.4261;5.1605,.4113,9.5575;6.7657,5.4058,10.6698;6.9923,9.1889,13.4521;5.6327,7.7555,15.4707;5.9777,10.6146,15.5215;5.1176,3.1289,10.4024;2.9001,1.2834,11.1014;1.549,1.4852,15.5217;2.5124,4.7081,15.7938;4.652,7.1338,16.8494;1.2133,5.2582,16.59;2.2476,5.1741,14.0629;2.0755,.2007,16.4229;-.0166,1.844,15.9201;4.0062,5.4317,16.3968;3.3956,8.1508,17.1857;2.6428,2.9536,15.9197;5.6148,6.9711,18.1898;2.9403,.4056,12.6921;2.6304,-1.2096,12.45;4.4156,.5835,13.4213;1.6119,1.1192,13.7549;3.6968,9.7733,11.8347;2.0684,10.1114,11.7832;4.5339,11.0184,11.1235;4.1719,9.59,13.5942;4.0198,7.5606,9.2601;5.2185,8.2805,8.3621;4.0263,8.2135,10.9626;2.5461,7.8577,8.5468;3.0229,4.8828,13.5359;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">9</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95669883</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803001</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">0.00172306</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">0.00803001</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172306</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03474061</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">0.01140827</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="V"
                                 id="a1"
                                 x3="4.137372"
                                 y3="1.690019"
                                 z3="9.819723"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.695024"
                                 y3="4.662821"
                                 z3="9.600505"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.720771"
                                 y3="9.330072"
                                 z3="14.520813"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.258483"
                                 y3="5.753407"
                                 z3="9.313396"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.449254"
                                 y3="4.335718"
                                 z3="8.155201"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.318664"
                                 y3="2.062799"
                                 z3="8.424049"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.14862"
                                 y3="0.399522"
                                 z3="9.545882"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.771296"
                                 y3="5.388692"
                                 z3="10.635085"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.999828"
                                 y3="9.200838"
                                 z3="13.476595"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.633492"
                                 y3="7.759954"
                                 z3="15.48618"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.965583"
                                 y3="10.618064"
                                 z3="15.54244"/>
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                                 id="a12"
                                 x3="5.115444"
                                 y3="3.118686"
                                 z3="10.385942"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.89932"
                                 y3="1.276586"
                                 z3="11.103195"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.557029"
                                 y3="1.492484"
                                 z3="15.524813"/>
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                                 id="a15"
                                 x3="2.519348"
                                 y3="4.71236"
                                 z3="15.784622"/>
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                                 id="a16"
                                 x3="4.640155"
                                 y3="7.139899"
                                 z3="16.857273"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.213891"
                                 y3="5.262293"
                                 z3="16.571652"/>
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                                 id="a18"
                                 x3="2.259163"
                                 y3="5.179688"
                                 z3="14.049265"/>
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                                 y3="0.211095"
                                 z3="16.432891"/>
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                                 id="a20"
                                 x3="-0.009205"
                                 y3="1.854411"
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                                 y3="8.151909"
                                 z3="17.17634"/>
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                                 x3="2.650106"
                                 y3="2.96068"
                                 z3="15.919287"/>
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                                 id="a24"
                                 x3="5.586206"
                                 y3="6.983628"
                                 z3="18.210122"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.950193"
                                 y3="0.404227"
                                 z3="12.697643"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.643034"
                                 y3="-1.212694"
                                 z3="12.463933"/>
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                                 id="a27"
                                 x3="4.427306"
                                 y3="0.589928"
                                 z3="13.421578"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.62416"
                                 y3="1.121649"
                                 z3="13.758237"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.704103"
                                 y3="9.765087"
                                 z3="11.845338"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.075539"
                                 y3="10.103353"
                                 z3="11.792907"/>
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                                 id="a31"
                                 x3="4.539796"
                                 y3="11.014062"
                                 z3="11.138412"/>
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                                 id="a32"
                                 x3="4.17373"
                                 y3="9.584707"
                                 z3="13.606021"/>
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                                 id="a33"
                                 x3="4.02307"
                                 y3="7.559972"
                                 z3="9.264265"/>
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                                 id="a34"
                                 x3="5.222586"
                                 y3="8.28003"
                                 z3="8.367219"/>
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                                 id="a35"
                                 x3="4.032739"
                                 y3="8.207847"
                                 z3="10.968267"/>
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                                 id="a36"
                                 x3="2.549124"
                                 y3="7.866053"
                                 z3="8.554935"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.028156"
                                 y3="4.900538"
                                 z3="13.507937"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1374,1.69,9.8197;5.695,4.6628,9.6005;5.7208,9.3301,14.5208;4.2585,5.7534,9.3134;6.4493,4.3357,8.1552;3.3187,2.0628,8.424;5.1486,.3995,9.5459;6.7713,5.3887,10.6351;6.9998,9.2008,13.4766;5.6335,7.76,15.4862;5.9656,10.6181,15.5424;5.1154,3.1187,10.3859;2.8993,1.2766,11.1032;1.557,1.4925,15.5248;2.5193,4.7124,15.7846;4.6402,7.1399,16.8573;1.2139,5.2623,16.5717;2.2592,5.1797,14.0493;2.079,.2111,16.4329;-.0092,1.8544,15.9169;4.0035,5.4371,16.4003;3.3754,8.1519,17.1763;2.6501,2.9607,15.9193;5.5862,6.9836,18.2101;2.9502,.4042,12.6976;2.643,-1.2127,12.4639;4.4273,.5899,13.4216;1.6242,1.1216,13.7582;3.7041,9.7651,11.8453;2.0755,10.1034,11.7929;4.5398,11.0141,11.1384;4.1737,9.5847,13.606;4.0231,7.56,9.2643;5.2226,8.28,8.3672;4.0327,8.2078,10.9683;2.5491,7.8661,8.5549;3.0282,4.9005,13.5079;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95702970</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00449918</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">0.00103526</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">0.00449918</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00103526</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13274202</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">0.03188369</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="V"
                                 id="a1"
                                 x3="4.121925"
                                 y3="1.66493"
                                 z3="9.820754"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.670151"
                                 y3="4.641994"
                                 z3="9.616754"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.729491"
                                 y3="9.360371"
                                 z3="14.550474"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.235534"
                                 y3="5.739654"
                                 z3="9.345229"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.420697"
                                 y3="4.326305"
                                 z3="8.167013"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.307571"
                                 y3="2.044482"
                                 z3="8.424235"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.135705"
                                 y3="0.377113"
                                 z3="9.543223"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.749481"
                                 y3="5.359639"
                                 z3="10.654294"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.010843"
                                 y3="9.250394"
                                 z3="13.506423"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.659634"
                                 y3="7.790331"
                                 z3="15.514162"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.955628"
                                 y3="10.649753"
                                 z3="15.575253"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.097414"
                                 y3="3.092063"
                                 z3="10.395665"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.8797"
                                 y3="1.243161"
                                 z3="11.096759"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.570214"
                                 y3="1.514142"
                                 z3="15.515468"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.555453"
                                 y3="4.730708"
                                 z3="15.701225"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.637537"
                                 y3="7.152145"
                                 z3="16.855361"/>
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                                 y3="5.295679"
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                                 y3="5.183512"
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                                 y3="0.248272"
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                                 id="a20"
                                 x3="0.010278"
                                 y3="1.893984"
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                                 id="a21"
                                 x3="4.016704"
                                 y3="5.454277"
                                 z3="16.360829"/>
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                                 x3="3.361048"
                                 y3="8.154138"
                                 z3="17.156576"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.676095"
                                 y3="2.983212"
                                 z3="15.868671"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.550213"
                                 y3="6.983047"
                                 z3="18.229525"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.939351"
                                 y3="0.381435"
                                 z3="12.697694"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.628843"
                                 y3="-1.236962"
                                 z3="12.477292"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.419062"
                                 y3="0.571057"
                                 z3="13.415283"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.619097"
                                 y3="1.11003"
                                 z3="13.754568"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.694777"
                                 y3="9.752757"
                                 z3="11.880982"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.062119"
                                 y3="10.072613"
                                 z3="11.840184"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.50987"
                                 y3="11.009525"
                                 z3="11.16309"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.176889"
                                 y3="9.593234"
                                 z3="13.639542"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.012084"
                                 y3="7.548396"
                                 z3="9.302933"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.212958"
                                 y3="8.262379"
                                 z3="8.40246"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.032525"
                                 y3="8.196272"
                                 z3="11.0064"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.537241"
                                 y3="7.865483"
                                 z3="8.600461"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.1212"
                                 y3="4.907965"
                                 z3="13.414352"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95701754</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00226093</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">0.00049587</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">0.00226093</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049587</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15658563</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">0.03611267</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="V"
                                 id="a1"
                                 x3="4.104151"
                                 y3="1.63999"
                                 z3="9.826227"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.645933"
                                 y3="4.619189"
                                 z3="9.642665"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.734402"
                                 y3="9.397969"
                                 z3="14.581685"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.214419"
                                 y3="5.724882"
                                 z3="9.386205"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.389391"
                                 y3="4.312526"
                                 z3="8.187317"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.29556"
                                 y3="2.028303"
                                 z3="8.428749"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.119533"
                                 y3="0.35392"
                                 z3="9.54541"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.732554"
                                 y3="5.325681"
                                 z3="10.680129"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.017863"
                                 y3="9.31745"
                                 z3="13.536988"/>
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                                 id="a10"
                                 x3="5.68659"
                                 y3="7.821726"
                                 z3="15.534085"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.937888"
                                 y3="10.684147"
                                 z3="15.615678"/>
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                                 id="a12"
                                 x3="5.077333"
                                 y3="3.063813"
                                 z3="10.413919"/>
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                                 id="a13"
                                 x3="2.856347"
                                 y3="1.21018"
                                 z3="11.093146"/>
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                                 x3="2.697511"
                                 y3="3.009941"
                                 z3="15.810767"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.526679"
                                 y3="6.970204"
                                 z3="18.234156"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.92405"
                                 y3="0.356085"
                                 z3="12.698466"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.609876"
                                 y3="-1.263489"
                                 z3="12.490326"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.406279"
                                 y3="0.547974"
                                 z3="13.409954"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.610341"
                                 y3="1.095934"
                                 z3="13.752756"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.680934"
                                 y3="9.744273"
                                 z3="11.920083"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.044524"
                                 y3="10.045696"
                                 z3="11.889416"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.477379"
                                 y3="11.006105"
                                 z3="11.189489"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.175893"
                                 y3="9.606313"
                                 z3="13.676118"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.002188"
                                 y3="7.535565"
                                 z3="9.350109"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.205158"
                                 y3="8.243872"
                                 z3="8.44756"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.02923"
                                 y3="8.186762"
                                 z3="11.051745"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.527523"
                                 y3="7.861796"
                                 z3="8.65162"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.226801"
                                 y3="4.906632"
                                 z3="13.311207"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1042,1.64,9.8262;5.6459,4.6192,9.6427;5.7344,9.398,14.5817;4.2144,5.7249,9.3862;6.3894,4.3125,8.1873;3.2956,2.0283,8.4287;5.1195,.3539,9.5454;6.7326,5.3257,10.6801;7.0179,9.3174,13.537;5.6866,7.8217,15.5341;5.9379,10.6841,15.6157;5.0773,3.0638,10.4139;2.8563,1.2102,11.0931;1.5826,1.535,15.5059;2.591,4.7528,15.5997;4.6408,7.1618,16.8453;1.2388,5.338,16.2823;2.4427,5.1828,13.8295;2.1129,.2889,16.4577;.0289,1.9261,15.9149;4.0293,5.4719,16.3078;3.3579,8.1568,17.14;2.6975,3.0099,15.8108;5.5267,6.9702,18.2342;2.924,.3561,12.6985;2.6099,-1.2635,12.4903;4.4063,.548,13.41;1.6103,1.0959,13.7528;3.6809,9.7443,11.9201;2.0445,10.0457,11.8894;4.4774,11.0061,11.1895;4.1759,9.6063,13.6761;4.0022,7.5356,9.3501;5.2052,8.2439,8.4476;4.0292,8.1868,11.0517;2.5275,7.8618,8.6516;3.2268,4.9066,13.3112;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95689124</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00510045</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">0.00090525</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">0.00510045</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090525</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.18439903</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">0.04176703</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="V"
                                 id="a1"
                                 x3="4.105699"
                                 y3="1.617035"
                                 z3="9.848727"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.616339"
                                 y3="4.609541"
                                 z3="9.695465"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.752387"
                                 y3="9.42446"
                                 z3="14.600242"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.181066"
                                 y3="5.712011"
                                 z3="9.445501"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.360106"
                                 y3="4.314173"
                                 z3="8.237896"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.313318"
                                 y3="2.005798"
                                 z3="8.442199"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.134794"
                                 y3="0.339468"
                                 z3="9.577322"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.701642"
                                 y3="5.314809"
                                 z3="10.734781"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.028147"
                                 y3="9.368897"
                                 z3="13.543774"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.721727"
                                 y3="7.835451"
                                 z3="15.529671"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.952124"
                                 y3="10.699938"
                                 z3="15.648494"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.059858"
                                 y3="3.045284"
                                 z3="10.457957"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.84306"
                                 y3="1.173387"
                                 z3="11.094684"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.579961"
                                 y3="1.557576"
                                 z3="15.488246"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.619816"
                                 y3="4.777362"
                                 z3="15.473904"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.655733"
                                 y3="7.16086"
                                 z3="16.815502"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.250008"
                                 y3="5.391413"
                                 z3="16.097926"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.538122"
                                 y3="5.176141"
                                 z3="13.688506"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.11927"
                                 y3="0.336581"
                                 z3="16.467228"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.030374"
                                 y3="1.95874"
                                 z3="15.902048"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.037266"
                                 y3="5.4852"
                                 z3="16.232334"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.377575"
                                 y3="8.159147"
                                 z3="17.115931"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.702174"
                                 y3="3.04037"
                                 z3="15.740219"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.523101"
                                 y3="6.93428"
                                 z3="18.211217"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.910905"
                                 y3="0.327049"
                                 z3="12.704506"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.599258"
                                 y3="-1.295008"
                                 z3="12.509754"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.390524"
                                 y3="0.526861"
                                 z3="13.418742"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.595982"
                                 y3="1.078399"
                                 z3="13.746011"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.661583"
                                 y3="9.745861"
                                 z3="11.966368"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.022922"
                                 y3="10.036128"
                                 z3="11.955953"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.441949"
                                 y3="11.008205"
                                 z3="11.218839"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.181777"
                                 y3="9.622111"
                                 z3="13.715192"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.97047"
                                 y3="7.523241"
                                 z3="9.40817"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.168915"
                                 y3="8.227139"
                                 z3="8.495802"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.010833"
                                 y3="8.185002"
                                 z3="11.104747"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.491555"
                                 y3="7.84901"
                                 z3="8.718649"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.330889"
                                 y3="4.89557"
                                 z3="13.186639"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1057,1.617,9.8487;5.6163,4.6095,9.6955;5.7524,9.4245,14.6002;4.1811,5.712,9.4455;6.3601,4.3142,8.2379;3.3133,2.0058,8.4422;5.1348,.3395,9.5773;6.7016,5.3148,10.7348;7.0281,9.3689,13.5438;5.7217,7.8355,15.5297;5.9521,10.6999,15.6485;5.0599,3.0453,10.458;2.8431,1.1734,11.0947;1.58,1.5576,15.4882;2.6198,4.7774,15.4739;4.6557,7.1609,16.8155;1.25,5.3914,16.0979;2.5381,5.1761,13.6885;2.1193,.3366,16.4672;.0304,1.9587,15.902;4.0373,5.4852,16.2323;3.3776,8.1591,17.1159;2.7022,3.0404,15.7402;5.5231,6.9343,18.2112;2.9109,.327,12.7045;2.5993,-1.295,12.5098;4.3905,.5269,13.4187;1.596,1.0784,13.746;3.6616,9.7459,11.9664;2.0229,10.0361,11.956;4.4419,11.0082,11.2188;4.1818,9.6221,13.7152;3.9705,7.5232,9.4082;5.1689,8.2271,8.4958;4.0108,8.185,11.1047;2.4916,7.849,8.7186;3.3309,4.8956,13.1866;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</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">-11.95634322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00689171</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">0.00130212</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">0.00689171</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00130212</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07542269</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">0.02493877</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="4.076203"
                                 y3="1.612027"
                                 z3="9.845014"/>
                           <atom elementType="V"
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                                 x3="5.611941"
                                 y3="4.591707"
                                 z3="9.720434"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.73212"
                                 y3="9.464231"
                                 z3="14.616386"/>
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                                 y3="5.7044"
                                 z3="9.462758"/>
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                                 y3="4.300833"
                                 z3="8.269276"/>
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                                 z3="8.44059"/>
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                                 x3="5.517165"
                                 y3="6.938001"
                                 z3="18.217063"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.876409"
                                 y3="0.311036"
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                           <atom elementType="O"
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                                 x3="2.537551"
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                                 x3="4.364696"
                                 y3="0.482767"
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                           <atom elementType="O"
                                 id="a28"
                                 x3="1.580907"
                                 y3="1.073185"
                                 z3="13.749133"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.647588"
                                 y3="9.74012"
                                 z3="11.97062"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="2.005034"
                                 y3="10.008053"
                                 z3="11.955478"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.409776"
                                 y3="11.009874"
                                 z3="11.216614"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.164228"
                                 y3="9.63702"
                                 z3="13.72202"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.989258"
                                 y3="7.516945"
                                 z3="9.420929"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.200479"
                                 y3="8.210533"
                                 z3="8.517398"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.018311"
                                 y3="8.180132"
                                 z3="11.117168"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.518632"
                                 y3="7.851792"
                                 z3="8.717977"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.406311"
                                 y3="4.878524"
                                 z3="13.162577"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0762,1.612,9.845;5.6119,4.5917,9.7204;5.7321,9.4642,14.6164;4.1858,5.7044,9.4628;6.3698,4.3008,8.2693;3.2901,2.0209,8.4406;5.0966,.3301,9.5616;6.6898,5.285,10.776;7.0142,9.4315,13.567;5.7292,7.8773,15.551;5.9039,10.744,15.6647;5.0389,3.0273,10.4694;2.8079,1.1625,11.0836;1.6042,1.5653,15.4886;2.6623,4.7755,15.4402;4.6586,7.1721,16.8172;1.2809,5.3908,16.0358;2.6059,5.1614,13.6505;2.1489,.3459,16.4666;.0656,1.9832,15.9259;4.0646,5.4963,16.2123;3.3667,8.1519,17.1201;2.7407,3.0403,15.7134;5.5172,6.938,18.2171;2.8764,.311,12.6908;2.5376,-1.305,12.4893;4.3647,.4828,13.3937;1.5809,1.0732,13.7491;3.6476,9.7401,11.9706;2.005,10.0081,11.9555;4.4098,11.0099,11.2166;4.1642,9.637,13.722;3.9893,7.5169,9.4209;5.2005,8.2105,8.5174;4.0183,8.1801,11.1172;2.5186,7.8518,8.718;3.4063,4.8785,13.1626;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</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">-11.95633406</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00753375</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">0.00143051</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">0.00753375</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00143051</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11114485</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">0.03906827</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="V"
                                 id="a1"
                                 x3="4.064406"
                                 y3="1.651758"
                                 z3="9.87532"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.628173"
                                 y3="4.61074"
                                 z3="9.802875"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.700417"
                                 y3="9.490535"
                                 z3="14.578218"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.212036"
                                 y3="5.720682"
                                 z3="9.486926"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.429765"
                                 y3="4.305721"
                                 z3="8.378468"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.309893"
                                 y3="2.082411"
                                 z3="8.460222"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.083929"
                                 y3="0.367911"
                                 z3="9.594628"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.674767"
                                 y3="5.308258"
                                 z3="10.887111"/>
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                                 id="a9"
                                 x3="6.970936"
                                 y3="9.475789"
                                 z3="13.515156"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.731516"
                                 y3="7.890969"
                                 z3="15.501126"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.878723"
                                 y3="10.763784"
                                 z3="15.632821"/>
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                                 id="a12"
                                 x3="5.021054"
                                 y3="3.053314"
                                 z3="10.538647"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.768163"
                                 y3="1.186609"
                                 z3="11.079812"/>
                           <atom elementType="V"
                                 id="a14"
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                                 y3="1.529359"
                                 z3="15.504949"/>
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                                 id="a15"
                                 x3="2.677733"
                                 y3="4.739226"
                                 z3="15.443288"/>
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                                 id="a16"
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                                 y3="7.164019"
                                 z3="16.786454"/>
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                                 y3="5.358565"
                                 z3="16.0358"/>
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                                 y3="5.086706"
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                                 y3="0.295924"
                                 z3="16.454776"/>
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                                 id="a20"
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                                 z3="15.981536"/>
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                                 z3="17.146875"/>
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                                 id="a23"
                                 x3="2.752906"
                                 y3="3.000913"
                                 z3="15.718463"/>
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                                 id="a24"
                                 x3="5.605888"
                                 y3="6.915667"
                                 z3="18.150957"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.819001"
                                 y3="0.302711"
                                 z3="12.66929"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.441446"
                                 y3="-1.300161"
                                 z3="12.429245"/>
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                                 id="a27"
                                 x3="4.313941"
                                 y3="0.416413"
                                 z3="13.366811"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.543703"
                                 y3="1.059487"
                                 z3="13.761418"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.617408"
                                 y3="9.774624"
                                 z3="11.938817"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.972997"
                                 y3="10.029919"
                                 z3="11.907541"/>
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                                 id="a31"
                                 x3="4.376103"
                                 y3="11.04476"
                                 z3="11.182697"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.129262"
                                 y3="9.667688"
                                 z3="13.69282"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.022108"
                                 y3="7.531889"
                                 z3="9.410632"/>
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                                 id="a34"
                                 x3="5.258162"
                                 y3="8.207161"
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                                 x3="4.012562"
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                                 z3="11.099756"/>
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                                 id="a36"
                                 x3="2.57012"
                                 y3="7.858862"
                                 z3="8.665407"/>
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                                 id="a37"
                                 x3="3.419453"
                                 y3="4.78886"
                                 z3="13.185665"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95636807</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00266359</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">0.00072094</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">0.00266359</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072094</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13176340</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">0.02998752</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="V"
                                 id="a1"
                                 x3="4.051319"
                                 y3="1.647654"
                                 z3="9.892679"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.611095"
                                 y3="4.60766"
                                 z3="9.842578"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.695996"
                                 y3="9.51647"
                                 z3="14.591127"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.197317"
                                 y3="5.717833"
                                 z3="9.516284"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.42862"
                                 y3="4.306495"
                                 z3="8.426402"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.304746"
                                 y3="2.087982"
                                 z3="8.476265"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.077414"
                                 y3="0.370457"
                                 z3="9.607016"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.645319"
                                 y3="5.30392"
                                 z3="10.939412"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.967676"
                                 y3="9.521178"
                                 z3="13.529401"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.746303"
                                 y3="7.913508"
                                 z3="15.507514"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.857832"
                                 y3="10.785851"
                                 z3="15.65303"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.998624"
                                 y3="3.048642"
                                 z3="10.571233"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.747013"
                                 y3="1.166649"
                                 z3="11.0828"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.614041"
                                 y3="1.545786"
                                 z3="15.500131"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.721275"
                                 y3="4.741618"
                                 z3="15.369417"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.704205"
                                 y3="7.163052"
                                 z3="16.773259"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.329883"
                                 y3="5.383553"
                                 z3="15.904037"/>
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                                 x3="2.717943"
                                 y3="5.056385"
                                 z3="13.576458"/>
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                                 x3="2.173692"
                                 y3="0.322546"
                                 z3="16.464704"/>
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                                 id="a20"
                                 x3="0.094088"
                                 y3="1.983503"
                                 z3="15.983522"/>
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                                 id="a21"
                                 x3="4.112043"
                                 y3="5.49069"
                                 z3="16.147178"/>
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                                 id="a22"
                                 x3="3.414618"
                                 y3="8.128047"
                                 z3="17.132166"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.773864"
                                 y3="3.009698"
                                 z3="15.682463"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.60038"
                                 y3="6.90078"
                                 z3="18.143798"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.793025"
                                 y3="0.276961"
                                 z3="12.669659"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.394008"
                                 y3="-1.320028"
                                 z3="12.426647"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.290724"
                                 y3="0.373051"
                                 z3="13.364314"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.52927"
                                 y3="1.049711"
                                 z3="13.764225"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.602754"
                                 y3="9.775732"
                                 z3="11.955297"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.956252"
                                 y3="10.017594"
                                 z3="11.932821"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.347026"
                                 y3="11.050095"
                                 z3="11.192231"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.122031"
                                 y3="9.681603"
                                 z3="13.708108"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.011749"
                                 y3="7.529009"
                                 z3="9.431758"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.250611"
                                 y3="8.197655"
                                 z3="8.54694"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.004897"
                                 y3="8.215265"
                                 z3="11.118896"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.561053"
                                 y3="7.858198"
                                 z3="8.685155"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.532521"
                                 y3="4.742685"
                                 z3="13.130226"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0513,1.6477,9.8927;5.6111,4.6077,9.8426;5.696,9.5165,14.5911;4.1973,5.7178,9.5163;6.4286,4.3065,8.4264;3.3047,2.088,8.4763;5.0774,.3705,9.607;6.6453,5.3039,10.9394;6.9677,9.5212,13.5294;5.7463,7.9135,15.5075;5.8578,10.7859,15.653;4.9986,3.0486,10.5712;2.747,1.1666,11.0828;1.614,1.5458,15.5001;2.7213,4.7416,15.3694;4.7042,7.1631,16.7733;1.3299,5.3836,15.904;2.7179,5.0564,13.5765;2.1737,.3225,16.4647;.0941,1.9835,15.9835;4.112,5.4907,16.1472;3.4146,8.128,17.1322;2.7739,3.0097,15.6825;5.6004,6.9008,18.1438;2.793,.277,12.6697;2.394,-1.32,12.4266;4.2907,.3731,13.3643;1.5293,1.0497,13.7642;3.6028,9.7757,11.9553;1.9563,10.0176,11.9328;4.347,11.0501,11.1922;4.122,9.6816,13.7081;4.0117,7.529,9.4318;5.2506,8.1977,8.5469;4.0049,8.2153,11.1189;2.5611,7.8582,8.6852;3.5325,4.7427,13.1302;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95602841</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00185658</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">0.00049486</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">0.00185658</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049486</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13322344</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">0.03302947</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="V"
                                 id="a1"
                                 x3="4.050525"
                                 y3="1.656561"
                                 z3="9.927088"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.597281"
                                 y3="4.621905"
                                 z3="9.897476"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.689304"
                                 y3="9.526568"
                                 z3="14.587493"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.184609"
                                 y3="5.72517"
                                 z3="9.544606"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.442046"
                                 y3="4.318536"
                                 z3="8.497661"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.314826"
                                 y3="2.102362"
                                 z3="8.506673"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.091562"
                                 y3="0.39231"
                                 z3="9.641023"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.607746"
                                 y3="5.327398"
                                 z3="11.009363"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.953857"
                                 y3="9.550457"
                                 z3="13.517668"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.760323"
                                 y3="7.916274"
                                 z3="15.488931"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.84718"
                                 y3="10.786838"
                                 z3="15.66074"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.978298"
                                 y3="3.063073"
                                 z3="10.623697"/>
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                                 id="a13"
                                 x3="2.734993"
                                 y3="1.152039"
                                 z3="11.096278"/>
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                                 id="a14"
                                 x3="1.604123"
                                 y3="1.563391"
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                                 y3="5.009714"
                                 z3="13.494506"/>
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                                 id="a19"
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                                 y3="8.100331"
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                                 x3="2.782688"
                                 y3="3.014345"
                                 z3="15.654392"/>
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                                 id="a24"
                                 x3="5.624777"
                                 y3="6.865662"
                                 z3="18.114346"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.766409"
                                 y3="0.249066"
                                 z3="12.676609"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.344134"
                                 y3="-1.340243"
                                 z3="12.425747"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.263897"
                                 y3="0.324958"
                                 z3="13.375205"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.511735"
                                 y3="1.040904"
                                 z3="13.768445"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.577936"
                                 y3="9.784597"
                                 z3="11.967944"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.92952"
                                 y3="10.014424"
                                 z3="11.957394"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.309339"
                                 y3="11.06661"
                                 z3="11.20518"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.107096"
                                 y3="9.690556"
                                 z3="13.718084"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.997671"
                                 y3="7.535033"
                                 z3="9.443578"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.239983"
                                 y3="8.199261"
                                 z3="8.559962"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.986435"
                                 y3="8.228978"
                                 z3="11.127131"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.549951"
                                 y3="7.859814"
                                 z3="8.689798"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.638443"
                                 y3="4.667083"
                                 z3="13.074673"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0505,1.6566,9.9271;5.5973,4.6219,9.8975;5.6893,9.5266,14.5875;4.1846,5.7252,9.5446;6.442,4.3185,8.4977;3.3148,2.1024,8.5067;5.0916,.3923,9.641;6.6077,5.3274,11.0094;6.9539,9.5505,13.5177;5.7603,7.9163,15.4889;5.8472,10.7868,15.6607;4.9783,3.0631,10.6237;2.735,1.152,11.0963;1.6041,1.5634,15.4967;2.7635,4.7378,15.2945;4.727,7.1448,16.7481;1.3667,5.4131,15.7708;2.8217,5.0097,13.4945;2.1519,.3498,16.4802;.0909,2.0265,15.9769;4.1385,5.4815,16.0995;3.4343,8.1003,17.1206;2.7827,3.0143,15.6544;5.6248,6.8657,18.1143;2.7664,.2491,12.6766;2.3441,-1.3402,12.4257;4.2639,.325,13.3752;1.5117,1.0409,13.7684;3.5779,9.7846,11.9679;1.9295,10.0144,11.9574;4.3093,11.0666,11.2052;4.1071,9.6906,13.7181;3.9977,7.535,9.4436;5.24,8.1993,8.56;3.9864,8.229,11.1271;2.55,7.8598,8.6898;3.6384,4.6671,13.0747;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95570040</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270595</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">0.00073317</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">0.00270595</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00073317</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12459573</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">0.03578782</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="V"
                                 id="a1"
                                 x3="4.054755"
                                 y3="1.66928"
                                 z3="9.969236"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.581711"
                                 y3="4.642728"
                                 z3="9.968056"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.683077"
                                 y3="9.531704"
                                 z3="14.575836"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.17076"
                                 y3="5.73534"
                                 z3="9.577588"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.462065"
                                 y3="4.336581"
                                 z3="8.590486"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.333139"
                                 y3="2.120677"
                                 z3="8.54341"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.114601"
                                 y3="0.421094"
                                 z3="9.685202"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.560593"
                                 y3="5.359507"
                                 z3="11.099029"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.936196"
                                 y3="9.576402"
                                 z3="13.493322"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.776259"
                                 y3="7.912166"
                                 z3="15.456631"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.843203"
                                 y3="10.779535"
                                 z3="15.66316"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.956501"
                                 y3="3.082387"
                                 z3="10.689673"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.726578"
                                 y3="1.136865"
                                 z3="11.112977"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.590972"
                                 y3="1.581974"
                                 z3="15.490988"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.805963"
                                 y3="4.729996"
                                 z3="15.216596"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.757351"
                                 y3="7.117589"
                                 z3="16.711878"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.409999"
                                 y3="5.438334"
                                 z3="15.646218"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.912168"
                                 y3="4.960663"
                                 z3="13.413197"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.123965"
                                 y3="0.378877"
                                 z3="16.495631"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.084841"
                                 y3="2.07376"
                                 z3="15.964739"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.170363"
                                 y3="5.465642"
                                 z3="16.04228"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.462277"
                                 y3="8.062261"
                                 z3="17.10348"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.790488"
                                 y3="3.015952"
                                 z3="15.622374"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.662021"
                                 y3="6.820747"
                                 z3="18.07025"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.739604"
                                 y3="0.218319"
                                 z3="12.685046"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.295532"
                                 y3="-1.363249"
                                 z3="12.425579"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.235709"
                                 y3="0.274629"
                                 z3="13.389747"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.49377"
                                 y3="1.031027"
                                 z3="13.771285"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.549158"
                                 y3="9.800268"
                                 z3="11.979481"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.899254"
                                 y3="10.021977"
                                 z3="11.981906"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.270753"
                                 y3="11.090078"
                                 z3="11.220301"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.089328"
                                 y3="9.699276"
                                 z3="13.726264"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.981686"
                                 y3="7.542994"
                                 z3="9.454543"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.230869"
                                 y3="8.20034"
                                 z3="8.574863"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.961098"
                                 y3="8.25054"
                                 z3="11.1318"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.539908"
                                 y3="7.861259"
                                 z3="8.686884"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.724716"
                                 y3="4.589976"
                                 z3="13.009211"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0548,1.6693,9.9692;5.5817,4.6427,9.9681;5.6831,9.5317,14.5758;4.1708,5.7353,9.5776;6.4621,4.3366,8.5905;3.3331,2.1207,8.5434;5.1146,.4211,9.6852;6.5606,5.3595,11.099;6.9362,9.5764,13.4933;5.7763,7.9122,15.4566;5.8432,10.7795,15.6632;4.9565,3.0824,10.6897;2.7266,1.1369,11.113;1.591,1.582,15.491;2.806,4.73,15.2166;4.7574,7.1176,16.7119;1.41,5.4383,15.6462;2.9122,4.9607,13.4132;2.124,.3789,16.4956;.0848,2.0738,15.9647;4.1704,5.4656,16.0423;3.4623,8.0623,17.1035;2.7905,3.016,15.6224;5.662,6.8207,18.0703;2.7396,.2183,12.685;2.2955,-1.3632,12.4256;4.2357,.2746,13.3897;1.4938,1.031,13.7713;3.5492,9.8003,11.9795;1.8993,10.022,11.9819;4.2708,11.0901,11.2203;4.0893,9.6993,13.7263;3.9817,7.543,9.4545;5.2309,8.2003,8.5749;3.9611,8.2505,11.1318;2.5399,7.8613,8.6869;3.7247,4.59,13.0092;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</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">-11.95546753</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00588417</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">0.00111348</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">0.00588417</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00111348</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.13857159</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">0.03813025</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="4.064413"
                                 y3="1.679775"
                                 z3="10.011604"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.567013"
                                 y3="4.661396"
                                 z3="10.03406"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.679014"
                                 y3="9.53908"
                                 z3="14.568417"/>
                           <atom elementType="O"
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                                 y3="5.741001"
                                 z3="9.611043"/>
                           <atom elementType="O"
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                                 x3="6.478447"
                                 y3="4.353575"
                                 z3="8.677193"/>
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                                 x3="3.363382"
                                 y3="2.130957"
                                 z3="8.575522"/>
                           <atom elementType="O"
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                                 x3="5.142682"
                                 y3="0.445088"
                                 z3="9.739828"/>
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                                 z3="11.180378"/>
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                                 z3="13.473232"/>
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                                 x3="5.801368"
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                                 z3="15.671771"/>
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                                 x3="4.937928"
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                                 x3="2.795155"
                                 y3="3.02181"
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                                 x3="5.704366"
                                 y3="6.776416"
                                 z3="18.024652"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.710806"
                                 y3="0.199102"
                                 z3="12.693563"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.247583"
                                 y3="-1.375936"
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                           <atom elementType="O"
                                 id="a27"
                                 x3="4.202276"
                                 y3="0.236148"
                                 z3="13.409267"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.469718"
                                 y3="1.031928"
                                 z3="13.769346"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.514967"
                                 y3="9.804182"
                                 z3="11.999768"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.862695"
                                 y3="10.007639"
                                 z3="12.019587"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.21646"
                                 y3="11.105514"
                                 z3="11.241002"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.072405"
                                 y3="9.699632"
                                 z3="13.74099"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.961983"
                                 y3="7.546275"
                                 z3="9.469865"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.213818"
                                 y3="8.200601"
                                 z3="8.591455"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.934518"
                                 y3="8.263081"
                                 z3="11.142428"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.522814"
                                 y3="7.854797"
                                 z3="8.693279"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.820391"
                                 y3="4.504339"
                                 z3="12.94338"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0644,1.6798,10.0116;5.567,4.6614,10.0341;5.679,9.5391,14.5684;4.1559,5.741,9.611;6.4784,4.3536,8.6772;3.3634,2.131,8.5755;5.1427,.4451,9.7398;6.5154,5.3935,11.1804;6.9194,9.6144,13.4732;5.8014,7.9092,15.4253;5.8353,10.7734,15.6718;4.9379,3.1006,10.7538;2.72,1.1268,11.1268;1.5701,1.6084,15.4804;2.8542,4.7231,15.1324;4.7941,7.0915,16.6738;1.462,5.4695,15.5076;3.0125,4.9061,13.3274;2.0817,.4146,16.5072;.0717,2.1339,15.9425;4.2069,5.4498,15.9825;3.4977,8.0264,17.0841;2.7952,3.0218,15.586;5.7044,6.7764,18.0247;2.7108,.1991,12.6936;2.2476,-1.3759,12.4276;4.2023,.2361,13.4093;1.4697,1.0319,13.7693;3.515,9.8042,11.9998;1.8627,10.0076,12.0196;4.2165,11.1055,11.241;4.0724,9.6996,13.741;3.962,7.5463,9.4699;5.2138,8.2006,8.5915;3.9345,8.2631,11.1424;2.5228,7.8548,8.6933;3.8204,4.5043,12.9434;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">19</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95522910</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00786853</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">0.00152174</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">0.00786853</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00152174</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12839372</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">0.03751969</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="V"
                                 id="a1"
                                 x3="4.071352"
                                 y3="1.697481"
                                 z3="10.059635"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.547712"
                                 y3="4.687498"
                                 z3="10.10359"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.672051"
                                 y3="9.544505"
                                 z3="14.555433"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.1399"
                                 y3="5.754737"
                                 z3="9.640836"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.494285"
                                 y3="4.375415"
                                 z3="8.772001"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.392719"
                                 y3="2.147602"
                                 z3="8.612592"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.170011"
                                 y3="0.478433"
                                 z3="9.801954"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.461846"
                                 y3="5.43631"
                                 z3="11.266226"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.900193"
                                 y3="9.646229"
                                 z3="13.448844"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.820002"
                                 y3="7.903627"
                                 z3="15.387338"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.829817"
                                 y3="10.763554"
                                 z3="15.6754"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.913486"
                                 y3="3.127561"
                                 z3="10.823236"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.711324"
                                 y3="1.120826"
                                 z3="11.143993"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.55275"
                                 y3="1.623919"
                                 z3="15.477024"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.89813"
                                 y3="4.703494"
                                 z3="15.055999"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.826293"
                                 y3="7.062261"
                                 z3="16.630265"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.50991"
                                 y3="5.480328"
                                 z3="15.379252"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.103535"
                                 y3="4.831874"
                                 z3="13.251789"/>
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                                 id="a19"
                                 x3="2.047829"
                                 y3="0.437829"
                                 z3="16.521015"/>
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                                 id="a20"
                                 x3="0.063303"
                                 y3="2.179354"
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                                 y3="7.98627"
                                 z3="17.0615"/>
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                                 id="a23"
                                 x3="2.801192"
                                 y3="3.016998"
                                 z3="15.556445"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.74627"
                                 y3="6.73208"
                                 z3="17.971068"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.681812"
                                 y3="0.181128"
                                 z3="12.703551"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.201952"
                                 y3="-1.386937"
                                 z3="12.426804"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.168612"
                                 y3="0.200126"
                                 z3="13.429899"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.444816"
                                 y3="1.027733"
                                 z3="13.773203"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.488588"
                                 y3="9.820643"
                                 z3="12.009742"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.835667"
                                 y3="10.016662"
                                 z3="12.040225"/>
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                                 id="a31"
                                 x3="4.181201"
                                 y3="11.129315"
                                 z3="11.255378"/>
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                                 id="a32"
                                 x3="4.055061"
                                 y3="9.707291"
                                 z3="13.747544"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.946438"
                                 y3="7.55784"
                                 z3="9.477041"/>
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                                 id="a34"
                                 x3="5.205413"
                                 y3="8.203772"
                                 z3="8.602451"/>
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                                 id="a35"
                                 x3="3.910218"
                                 y3="8.28558"
                                 z3="11.144201"/>
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                                 id="a36"
                                 x3="2.513121"
                                 y3="7.86005"
                                 z3="8.687353"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.905422"
                                 y3="4.398123"
                                 z3="12.889929"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95473374</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00998901</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">0.00201043</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">0.00998901</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00201043</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16120425</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">0.05711780</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="V"
                                 id="a1"
                                 x3="4.107689"
                                 y3="1.7467"
                                 z3="10.150183"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.516153"
                                 y3="4.753804"
                                 z3="10.209198"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.675966"
                                 y3="9.526149"
                                 z3="14.504176"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.114483"
                                 y3="5.793326"
                                 z3="9.673104"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.514552"
                                 y3="4.426884"
                                 z3="8.920782"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.482375"
                                 y3="2.181566"
                                 z3="8.67533"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.241114"
                                 y3="0.550911"
                                 z3="9.9393"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.372192"
                                 y3="5.548415"
                                 z3="11.387064"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.872154"
                                 y3="9.664017"
                                 z3="13.367259"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.852578"
                                 y3="7.862267"
                                 z3="15.286404"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.867878"
                                 y3="10.714527"
                                 z3="15.651748"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.890076"
                                 y3="3.197016"
                                 z3="10.945302"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.720133"
                                 y3="1.139677"
                                 z3="11.17846"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.512969"
                                 y3="1.607703"
                                 z3="15.487956"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.909016"
                                 y3="4.644129"
                                 z3="14.987502"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.880372"
                                 y3="6.997661"
                                 z3="16.531194"/>
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                                 y3="5.44186"
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                                 y3="4.704652"
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                                 y3="0.417977"
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                                 y3="5.366392"
                                 z3="15.834786"/>
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                                 id="a22"
                                 x3="3.59704"
                                 y3="7.918248"
                                 z3="17.008746"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.789202"
                                 y3="2.97147"
                                 z3="15.528863"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="5.835081"
                                 y3="6.65321"
                                 z3="17.844801"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.65953"
                                 y3="0.1893"
                                 z3="12.729295"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.193826"
                                 y3="-1.380572"
                                 z3="12.43171"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.128636"
                                 y3="0.205932"
                                 z3="13.488684"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.402128"
                                 y3="1.023174"
                                 z3="13.782202"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.465618"
                                 y3="9.867131"
                                 z3="12.01015"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.814737"
                                 y3="10.070628"
                                 z3="12.048035"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.16201"
                                 y3="11.184558"
                                 z3="11.274388"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.038989"
                                 y3="9.712346"
                                 z3="13.74102"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.935604"
                                 y3="7.593611"
                                 z3="9.465438"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.217574"
                                 y3="8.210953"
                                 z3="8.604138"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.878209"
                                 y3="8.344154"
                                 z3="11.12083"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.51984"
                                 y3="7.88916"
                                 z3="8.641138"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.882215"
                                 y3="4.236919"
                                 z3="12.816055"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95437768</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00654016</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">0.00209182</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">0.00654016</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00209182</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15806717</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">0.05806329</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="V"
                                 id="a1"
                                 x3="4.13224"
                                 y3="1.804128"
                                 z3="10.245776"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.504257"
                                 y3="4.805648"
                                 z3="10.326078"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.668861"
                                 y3="9.517522"
                                 z3="14.451501"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.118656"
                                 y3="5.825501"
                                 z3="9.715149"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.543894"
                                 y3="4.449892"
                                 z3="9.078849"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.560788"
                                 y3="2.245734"
                                 z3="8.751749"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.286376"
                                 y3="0.622775"
                                 z3="10.067514"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.319479"
                                 y3="5.632482"
                                 z3="11.50963"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.832623"
                                 y3="9.705595"
                                 z3="13.289151"/>
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                                 id="a10"
                                 x3="5.878459"
                                 y3="7.830836"
                                 z3="15.175853"/>
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                                 id="a11"
                                 x3="5.885616"
                                 y3="10.670771"
                                 z3="15.63085"/>
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                                 id="a12"
                                 x3="4.868465"
                                 y3="3.259626"
                                 z3="11.082155"/>
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                                 id="a13"
                                 x3="2.717657"
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                                 z3="11.214537"/>
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                                 y3="1.583322"
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                                 x3="5.939082"
                                 y3="6.562057"
                                 z3="17.694049"/>
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                                 id="a25"
                                 x3="2.628183"
                                 y3="0.201081"
                                 z3="12.751122"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.173647"
                                 y3="-1.367707"
                                 z3="12.423225"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.08159"
                                 y3="0.206986"
                                 z3="13.537645"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.35562"
                                 y3="1.016082"
                                 z3="13.796081"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.436518"
                                 y3="9.911538"
                                 z3="12.007982"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.784563"
                                 y3="10.108215"
                                 z3="12.046569"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.127368"
                                 y3="11.245474"
                                 z3="11.295661"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="4.013006"
                                 y3="9.717837"
                                 z3="13.732374"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.956317"
                                 y3="7.62168"
                                 z3="9.459652"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.263643"
                                 y3="8.213344"
                                 z3="8.618582"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.857613"
                                 y3="8.404843"
                                 z3="11.096467"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.563413"
                                 y3="7.902004"
                                 z3="8.590334"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.785159"
                                 y3="4.123879"
                                 z3="12.701104"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1322,1.8041,10.2458;5.5043,4.8056,10.3261;5.6689,9.5175,14.4515;4.1187,5.8255,9.7151;6.5439,4.4499,9.0788;3.5608,2.2457,8.7517;5.2864,.6228,10.0675;6.3195,5.6325,11.5096;6.8326,9.7056,13.2892;5.8785,7.8308,15.1759;5.8856,10.6708,15.6309;4.8685,3.2596,11.0822;2.7177,1.1702,11.2145;1.4949,1.5833,15.5042;2.9075,4.5899,14.9184;4.9377,6.9313,16.4213;1.5503,5.4025,15.2745;3.0318,4.6102,13.1164;1.9854,.3879,16.5423;.0282,2.1793,15.9882;4.303,5.3081,15.7291;3.6723,7.8405,16.9651;2.7871,2.9264,15.49;5.9391,6.5621,17.694;2.6282,.2011,12.7511;2.1736,-1.3677,12.4232;4.0816,.207,13.5376;1.3556,1.0161,13.7961;3.4365,9.9115,12.008;1.7846,10.1082,12.0466;4.1274,11.2455,11.2957;4.013,9.7178,13.7324;3.9563,7.6217,9.4597;5.2636,8.2133,8.6186;3.8576,8.4048,11.0965;2.5634,7.902,8.5903;3.7852,4.1239,12.7011;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95436815</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00730486</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">0.00245447</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">0.00730486</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245447</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15872114</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">0.05121042</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="V"
                                 id="a1"
                                 x3="4.142874"
                                 y3="1.855792"
                                 z3="10.331308"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.490185"
                                 y3="4.845467"
                                 z3="10.444397"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.665501"
                                 y3="9.518678"
                                 z3="14.405087"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.124173"
                                 y3="5.8492"
                                 z3="9.76453"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.566771"
                                 y3="4.460121"
                                 z3="9.23757"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.621166"
                                 y3="2.312769"
                                 z3="8.824379"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.314378"
                                 y3="0.688249"
                                 z3="10.178386"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.274187"
                                 y3="5.691509"
                                 z3="11.631513"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.805512"
                                 y3="9.744899"
                                 z3="13.227141"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.89422"
                                 y3="7.814728"
                                 z3="15.081635"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.90172"
                                 y3="10.641898"
                                 z3="15.61023"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.834483"
                                 y3="3.310011"
                                 z3="11.215695"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.705815"
                                 y3="1.193683"
                                 z3="11.241721"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.492509"
                                 y3="1.557673"
                                 z3="15.513031"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.913401"
                                 y3="4.542813"
                                 z3="14.854629"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.981169"
                                 y3="6.880959"
                                 z3="16.323725"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.568857"
                                 y3="5.370561"
                                 z3="15.232044"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.982705"
                                 y3="4.535189"
                                 z3="13.054199"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="1.995826"
                                 y3="0.357536"
                                 z3="16.540009"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.039928"
                                 y3="2.163696"
                                 z3="16.028629"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.330559"
                                 y3="5.262857"
                                 z3="15.634469"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.728126"
                                 y3="7.774047"
                                 z3="16.922013"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.794583"
                                 y3="2.886539"
                                 z3="15.452796"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.019718"
                                 y3="6.492219"
                                 z3="17.561321"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.59608"
                                 y3="0.200053"
                                 z3="12.761083"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.147399"
                                 y3="-1.364691"
                                 z3="12.402792"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.040388"
                                 y3="0.192927"
                                 z3="13.562281"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.31545"
                                 y3="0.999302"
                                 z3="13.805142"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.413728"
                                 y3="9.95743"
                                 z3="12.002902"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.759952"
                                 y3="10.15042"
                                 z3="12.043689"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.100898"
                                 y3="11.302818"
                                 z3="11.307568"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.995626"
                                 y3="9.732616"
                                 z3="13.721429"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="3.974037"
                                 y3="7.639446"
                                 z3="9.462273"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.300899"
                                 y3="8.207712"
                                 z3="8.635105"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.839491"
                                 y3="8.462596"
                                 z3="11.075323"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.600479"
                                 y3="7.899924"
                                 z3="8.55533"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.708434"
                                 y3="4.035843"
                                 z3="12.593775"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1429,1.8558,10.3313;5.4902,4.8455,10.4444;5.6655,9.5187,14.4051;4.1242,5.8492,9.7645;6.5668,4.4601,9.2376;3.6212,2.3128,8.8244;5.3144,.6882,10.1784;6.2742,5.6915,11.6315;6.8055,9.7449,13.2271;5.8942,7.8147,15.0816;5.9017,10.6419,15.6102;4.8345,3.31,11.2157;2.7058,1.1937,11.2417;1.4925,1.5577,15.513;2.9134,4.5428,14.8546;4.9812,6.881,16.3237;1.5689,5.3706,15.232;2.9827,4.5352,13.0542;1.9958,.3575,16.54;.0399,2.1637,16.0286;4.3306,5.2629,15.6345;3.7281,7.774,16.922;2.7946,2.8865,15.4528;6.0197,6.4922,17.5613;2.5961,.2001,12.7611;2.1474,-1.3647,12.4028;4.0404,.1929,13.5623;1.3155,.9993,13.8051;3.4137,9.9574,12.0029;1.76,10.1504,12.0437;4.1009,11.3028,11.3076;3.9956,9.7326,13.7214;3.974,7.6394,9.4623;5.3009,8.2077,8.6351;3.8395,8.4626,11.0753;2.6005,7.8999,8.5553;3.7084,4.0358,12.5938;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95427682</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00863174</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">0.00266802</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">0.00863174</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00266802</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08516316</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">0.03156288</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">
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                                 x3="2.552753"
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                                 id="a28"
                                 x3="1.286172"
                                 y3="0.984463"
                                 z3="13.801278"/>
                           <atom elementType="V"
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                                 x3="3.393326"
                                 y3="9.979088"
                                 z3="11.989665"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.73381"
                                 y3="10.152383"
                                 z3="12.027709"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.063622"
                                 y3="11.334449"
                                 z3="11.296499"/>
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                                 id="a32"
                                 x3="3.977742"
                                 y3="9.756972"
                                 z3="13.710092"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.00725"
                                 y3="7.624318"
                                 z3="9.473486"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.340294"
                                 y3="8.185989"
                                 z3="8.650038"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.836897"
                                 y3="8.491045"
                                 z3="11.059388"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.643039"
                                 y3="7.85863"
                                 z3="8.544471"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.654027"
                                 y3="4.074947"
                                 z3="12.528074"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1221,1.8667,10.3501;5.5045,4.8252,10.5122;5.6492,9.5567,14.3952;4.1595,5.8384,9.8003;6.5906,4.4086,9.3227;3.631,2.3578,8.8442;5.2857,.692,10.1956;6.3002,5.648,11.6989;6.7904,9.806,13.2244;5.8878,7.8515,15.0611;5.8672,10.673,15.6111;4.8072,3.2983,11.2857;2.6675,1.205,11.2278;1.5293,1.5384,15.5073;2.9303,4.536,14.849;5.0019,6.8822,16.2974;1.5876,5.3639,15.2564;2.9458,4.5585,13.0507;2.0507,.324,16.5074;.0939,2.1443,16.0702;4.359,5.2645,15.602;3.7449,7.7464,16.9331;2.8297,2.8696,15.4345;6.0668,6.4856,17.5097;2.5528,.1913,12.7357;2.0848,-1.3623,12.3549;4.0048,.1556,13.5208;1.2862,.9845,13.8013;3.3933,9.9791,11.9897;1.7338,10.1524,12.0277;4.0636,11.3344,11.2965;3.9777,9.757,13.7101;4.0072,7.6243,9.4735;5.3403,8.186,8.65;3.8369,8.491,11.0594;2.643,7.8586,8.5445;3.654,4.0749,12.5281;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">24</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95463847</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00954931</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">0.00263956</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">0.00954931</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263956</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12492502</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">0.02935885</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="4.104804"
                                 y3="1.878731"
                                 z3="10.369776"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.482825"
                                 y3="4.838529"
                                 z3="10.538649"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.639983"
                                 y3="9.568066"
                                 z3="14.398028"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.15074"
                                 y3="5.85014"
                                 z3="9.801141"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.588083"
                                 y3="4.40878"
                                 z3="9.371898"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.623134"
                                 y3="2.368086"
                                 z3="8.860454"/>
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                                 id="a7"
                                 x3="5.282107"
                                 y3="0.718155"
                                 z3="10.222261"/>
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                                 id="a8"
                                 x3="6.263698"
                                 y3="5.666634"
                                 z3="11.729723"/>
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                                 id="a9"
                                 x3="6.782339"
                                 y3="9.83658"
                                 z3="13.232406"/>
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                                 id="a10"
                                 x3="5.893196"
                                 y3="7.862274"
                                 z3="15.055681"/>
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                                 id="a11"
                                 x3="5.843276"
                                 y3="10.677327"
                                 z3="15.622418"/>
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                                 id="a12"
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                                 id="a13"
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                                 id="a15"
                                 x3="2.985051"
                                 y3="4.514084"
                                 z3="14.817356"/>
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                                 id="a16"
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                                 y3="6.877114"
                                 z3="16.285138"/>
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                                 y3="5.3632"
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                                 id="a18"
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                                 y3="4.481419"
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                                 id="a24"
                                 x3="6.076672"
                                 y3="6.491401"
                                 z3="17.503816"/>
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                                 id="a25"
                                 x3="2.527095"
                                 y3="0.174758"
                                 z3="12.733636"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.038143"
                                 y3="-1.368923"
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                                 id="a27"
                                 x3="3.981084"
                                 y3="0.118328"
                                 z3="13.514849"/>
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                                 id="a28"
                                 x3="1.270287"
                                 y3="0.978921"
                                 z3="13.805515"/>
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                                 id="a29"
                                 x3="3.377594"
                                 y3="9.987765"
                                 z3="11.9912"/>
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                                 id="a30"
                                 x3="1.717492"
                                 y3="10.1515"
                                 z3="12.039719"/>
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                                 id="a31"
                                 x3="4.037987"
                                 y3="11.350164"
                                 z3="11.304149"/>
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                                 id="a32"
                                 x3="3.967005"
                                 y3="9.762384"
                                 z3="13.71176"/>
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                                 id="a33"
                                 x3="4.002311"
                                 y3="7.633736"
                                 z3="9.465395"/>
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                                 x3="3.820883"
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                                 z3="11.044808"/>
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                                 x3="2.645956"
                                 y3="7.86679"
                                 z3="8.52565"/>
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                                 id="a37"
                                 x3="3.778952"
                                 y3="3.966959"
                                 z3="12.538786"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.1048,1.8787,10.3698;5.4828,4.8385,10.5386;5.64,9.5681,14.398;4.1507,5.8501,9.8011;6.5881,4.4088,9.3719;3.6231,2.3681,8.8605;5.2821,.7182,10.2223;6.2637,5.6666,11.7297;6.7823,9.8366,13.2324;5.8932,7.8623,15.0557;5.8433,10.6773,15.6224;4.7661,3.3174,11.3182;2.6473,1.2009,11.2317;1.5244,1.5526,15.5068;2.9851,4.5141,14.8174;5.0161,6.8771,16.2851;1.6384,5.3632,15.1636;3.0631,4.4814,13.0254;2.015,.3403,16.5241;.0976,2.1932,16.0507;4.3961,5.2531,15.5873;3.7442,7.7259,16.9132;2.8485,2.8622,15.4402;6.0767,6.4914,17.5038;2.5271,.1748,12.7336;2.0381,-1.3689,12.3435;3.9811,.1183,13.5148;1.2703,.9789,13.8055;3.3776,9.9878,11.9912;1.7175,10.1515,12.0397;4.038,11.3502,11.3041;3.967,9.7624,13.7118;4.0023,7.6337,9.4654;5.3435,8.1886,8.6504;3.8209,8.5105,11.0448;2.646,7.8668,8.5257;3.779,3.967,12.5388;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95522520</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01071531</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">0.00238467</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">0.01071531</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238467</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15717801</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">0.05336493</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="V"
                                 id="a1"
                                 x3="4.08293"
                                 y3="1.853837"
                                 z3="10.292495"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.541167"
                                 y3="4.795534"
                                 z3="10.41797"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.611506"
                                 y3="9.581001"
                                 z3="14.434113"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.206969"
                                 y3="5.834467"
                                 z3="9.726779"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.60927"
                                 y3="4.356552"
                                 z3="9.2229"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.556941"
                                 y3="2.346991"
                                 z3="8.799121"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.233188"
                                 y3="0.673044"
                                 z3="10.105897"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.360899"
                                 y3="5.608263"
                                 z3="11.598947"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.77983"
                                 y3="9.82812"
                                 z3="13.28768"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.857249"
                                 y3="7.892559"
                                 z3="15.134214"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.778796"
                                 y3="10.716351"
                                 z3="15.638518"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.805505"
                                 y3="3.286133"
                                 z3="11.206861"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.637128"
                                 y3="1.205494"
                                 z3="11.201847"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.55139"
                                 y3="1.555133"
                                 z3="15.520347"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.970007"
                                 y3="4.551545"
                                 z3="14.930959"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.98986"
                                 y3="6.91842"
                                 z3="16.379023"/>
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                                 x3="1.623327"
                                 y3="5.374332"
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                                 x3="3.025101"
                                 y3="4.564735"
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                                 y3="0.331493"
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                                 y3="2.179264"
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                                 x3="4.38549"
                                 y3="5.290731"
                                 z3="15.680914"/>
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                                 id="a22"
                                 x3="3.710817"
                                 y3="7.763638"
                                 z3="16.994482"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.861902"
                                 y3="2.881175"
                                 z3="15.504202"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.047894"
                                 y3="6.549813"
                                 z3="17.603381"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.525545"
                                 y3="0.182953"
                                 z3="12.71116"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.000088"
                                 y3="-1.347156"
                                 z3="12.321177"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.991964"
                                 y3="0.095413"
                                 z3="13.468008"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.291922"
                                 y3="0.988535"
                                 z3="13.813821"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.382165"
                                 y3="9.941948"
                                 z3="11.973517"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.722369"
                                 y3="10.081462"
                                 z3="12.010044"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="4.027724"
                                 y3="11.309596"
                                 z3="11.286536"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.9533"
                                 y3="9.748684"
                                 z3="13.705304"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.041899"
                                 y3="7.62278"
                                 z3="9.429133"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.376703"
                                 y3="8.203823"
                                 z3="8.623283"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.849069"
                                 y3="8.472721"
                                 z3="11.024137"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.683665"
                                 y3="7.862773"
                                 z3="8.496746"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.742568"
                                 y3="4.065337"
                                 z3="12.644061"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95691180</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01293572</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">0.00265434</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">0.01293572</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00265434</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.25011180</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">0.08237865</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="V"
                                 id="a1"
                                 x3="4.092471"
                                 y3="1.907488"
                                 z3="10.403366"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.539268"
                                 y3="4.829711"
                                 z3="10.576133"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.569999"
                                 y3="9.59043"
                                 z3="14.38311"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.26344"
                                 y3="5.863888"
                                 z3="9.774718"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.668197"
                                 y3="4.343566"
                                 z3="9.459035"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.632436"
                                 y3="2.412689"
                                 z3="8.89335"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.269981"
                                 y3="0.748453"
                                 z3="10.257645"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.296479"
                                 y3="5.669559"
                                 z3="11.778057"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.705978"
                                 y3="9.908282"
                                 z3="13.221938"/>
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                                 id="a10"
                                 x3="5.858508"
                                 y3="7.877374"
                                 z3="14.99442"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.747149"
                                 y3="10.677819"
                                 z3="15.630688"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.744439"
                                 y3="3.346509"
                                 z3="11.368787"/>
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                                 id="a13"
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                                 y3="2.856738"
                                 z3="15.433969"/>
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                                 id="a24"
                                 x3="6.224601"
                                 y3="6.409367"
                                 z3="17.361629"/>
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                                 x3="2.470902"
                                 y3="0.179676"
                                 z3="12.722711"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.929699"
                                 y3="-1.334646"
                                 z3="12.288611"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.928443"
                                 y3="0.050077"
                                 z3="13.48838"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.244133"
                                 y3="0.95942"
                                 z3="13.84539"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.333633"
                                 y3="9.973328"
                                 z3="11.963959"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.670754"
                                 y3="10.077648"
                                 z3="11.985868"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.955775"
                                 y3="11.369654"
                                 z3="11.310968"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.894833"
                                 y3="9.749696"
                                 z3="13.692428"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.120561"
                                 y3="7.648334"
                                 z3="9.432725"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.497747"
                                 y3="8.209818"
                                 z3="8.686698"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.842799"
                                 y3="8.530263"
                                 z3="10.996027"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.814346"
                                 y3="7.870204"
                                 z3="8.423339"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.492456"
                                 y3="4.061518"
                                 z3="12.44298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0925,1.9075,10.4034;5.5393,4.8297,10.5761;5.57,9.5904,14.3831;4.2634,5.8639,9.7747;6.6682,4.3436,9.459;3.6324,2.4127,8.8933;5.27,.7485,10.2576;6.2965,5.6696,11.7781;6.706,9.9083,13.2219;5.8585,7.8774,14.9944;5.7471,10.6778,15.6307;4.7444,3.3465,11.3688;2.6177,1.2296,11.2356;1.5824,1.5336,15.5354;2.9487,4.5242,14.8403;5.0746,6.836,16.2409;1.6373,5.3517,15.3347;2.8554,4.5578,13.0552;2.1264,.3109,16.5132;.1822,2.1557,16.1618;4.4211,5.245,15.5079;3.8432,7.6361,16.9973;2.8832,2.8567,15.434;6.2246,6.4094,17.3616;2.4709,.1797,12.7227;1.9297,-1.3346,12.2886;3.9284,.0501,13.4884;1.2441,.9594,13.8454;3.3336,9.9733,11.964;1.6708,10.0776,11.9859;3.9558,11.3697,11.311;3.8948,9.7497,13.6924;4.1206,7.6483,9.4327;5.4977,8.2098,8.6867;3.8428,8.5303,10.996;2.8143,7.8702,8.4233;3.4925,4.0615,12.443;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95497449</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01583229</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">0.00290895</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">0.01583229</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00290895</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22237287</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">0.03942757</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="V"
                                 id="a1"
                                 x3="4.03894"
                                 y3="1.902746"
                                 z3="10.379954"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.507495"
                                 y3="4.810177"
                                 z3="10.549814"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.564178"
                                 y3="9.60547"
                                 z3="14.41232"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.244016"
                                 y3="5.861978"
                                 z3="9.757176"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.62367"
                                 y3="4.312402"
                                 z3="9.425126"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.542605"
                                 y3="2.416503"
                                 z3="8.883403"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.217863"
                                 y3="0.749198"
                                 z3="10.200975"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.277803"
                                 y3="5.651488"
                                 z3="11.746536"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.71892"
                                 y3="9.917359"
                                 z3="13.266469"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.855776"
                                 y3="7.900695"
                                 z3="15.046328"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.711643"
                                 y3="10.705838"
                                 z3="15.651173"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.70174"
                                 y3="3.336379"
                                 z3="11.34047"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.584967"
                                 y3="1.210801"
                                 z3="11.238448"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.595412"
                                 y3="1.547936"
                                 z3="15.531661"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.002566"
                                 y3="4.524926"
                                 z3="14.819334"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.050878"
                                 y3="6.869374"
                                 z3="16.283754"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.66855"
                                 y3="5.353729"
                                 z3="15.238557"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="3.02427"
                                 y3="4.526153"
                                 z3="13.025729"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.129469"
                                 y3="0.341168"
                                 z3="16.533272"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.193188"
                                 y3="2.18517"
                                 z3="16.136008"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.437633"
                                 y3="5.263612"
                                 z3="15.536567"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.789886"
                                 y3="7.671414"
                                 z3="16.984848"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.907783"
                                 y3="2.869796"
                                 z3="15.439327"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.161672"
                                 y3="6.463808"
                                 z3="17.450587"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.463149"
                                 y3="0.152911"
                                 z3="12.721763"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.908671"
                                 y3="-1.357467"
                                 z3="12.293896"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.927706"
                                 y3="0.017896"
                                 z3="13.474062"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.255472"
                                 y3="0.94949"
                                 z3="13.852637"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.332461"
                                 y3="9.95806"
                                 z3="11.967702"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.670574"
                                 y3="10.054588"
                                 z3="11.994725"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.947645"
                                 y3="11.353458"
                                 z3="11.306956"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.89952"
                                 y3="9.752199"
                                 z3="13.696856"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.121765"
                                 y3="7.649426"
                                 z3="9.430705"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.513847"
                                 y3="8.20266"
                                 z3="8.7071"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.844604"
                                 y3="8.514981"
                                 z3="11.003031"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.830065"
                                 y3="7.898275"
                                 z3="8.410577"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.714829"
                                 y3="4.022895"
                                 z3="12.501303"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0389,1.9027,10.38;5.5075,4.8102,10.5498;5.5642,9.6055,14.4123;4.244,5.862,9.7572;6.6237,4.3124,9.4251;3.5426,2.4165,8.8834;5.2179,.7492,10.201;6.2778,5.6515,11.7465;6.7189,9.9174,13.2665;5.8558,7.9007,15.0463;5.7116,10.7058,15.6512;4.7017,3.3364,11.3405;2.585,1.2108,11.2384;1.5954,1.5479,15.5317;3.0026,4.5249,14.8193;5.0509,6.8694,16.2838;1.6685,5.3537,15.2386;3.0243,4.5262,13.0257;2.1295,.3412,16.5333;.1932,2.1852,16.136;4.4376,5.2636,15.5366;3.7899,7.6714,16.9848;2.9078,2.8698,15.4393;6.1617,6.4638,17.4506;2.4631,.1529,12.7218;1.9087,-1.3575,12.2939;3.9277,.0179,13.4741;1.2555,.9495,13.8526;3.3325,9.9581,11.9677;1.6706,10.0546,11.9947;3.9476,11.3535,11.307;3.8995,9.7522,13.6969;4.1218,7.6494,9.4307;5.5138,8.2027,8.7071;3.8446,8.515,11.003;2.8301,7.8983,8.4106;3.7148,4.0229,12.5013;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95654400</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01469547</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">0.00261031</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">0.01469547</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00261031</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.22747351</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">0.07249384</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="V"
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                                 x3="4.023698"
                                 y3="1.872891"
                                 z3="10.27835"/>
                           <atom elementType="V"
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                                 x3="5.591704"
                                 y3="4.754207"
                                 z3="10.374132"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.533358"
                                 y3="9.620176"
                                 z3="14.457539"/>
                           <atom elementType="O"
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                                 x3="4.316873"
                                 y3="5.843345"
                                 z3="9.654886"/>
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                                 x3="6.646916"
                                 y3="4.242286"
                                 z3="9.197652"/>
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                                 z3="8.800959"/>
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                                 x3="5.165536"
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                                 z3="10.054476"/>
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                                 z3="11.546118"/>
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                                 z3="13.339117"/>
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                                 x3="5.821544"
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                                 z3="15.672183"/>
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                                 x3="6.139768"
                                 y3="6.517389"
                                 z3="17.565482"/>
                           <atom elementType="V"
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                                 x3="2.477435"
                                 y3="0.180632"
                                 z3="12.703665"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.891693"
                                 y3="-1.3183"
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                                 id="a27"
                                 x3="3.955156"
                                 y3="0.020082"
                                 z3="13.426145"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.285161"
                                 y3="0.969194"
                                 z3="13.86317"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.33765"
                                 y3="9.890211"
                                 z3="11.949744"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.672983"
                                 y3="9.943065"
                                 z3="11.965088"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.91644"
                                 y3="11.297409"
                                 z3="11.282721"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.888111"
                                 y3="9.727364"
                                 z3="13.691541"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.17426"
                                 y3="7.639394"
                                 z3="9.387378"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.553163"
                                 y3="8.231333"
                                 z3="8.669014"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.887164"
                                 y3="8.460283"
                                 z3="10.983719"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.872594"
                                 y3="7.902208"
                                 z3="8.383477"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.626993"
                                 y3="4.136631"
                                 z3="12.642326"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:4.0237,1.8729,10.2783;5.5917,4.7542,10.3741;5.5334,9.6202,14.4575;4.3169,5.8433,9.6549;6.6469,4.2423,9.1977;3.4706,2.3843,8.801;5.1655,.691,10.0545;6.4353,5.5567,11.5461;6.7182,9.9164,13.3391;5.8215,7.9368,15.1482;5.6283,10.7528,15.6722;4.7722,3.2987,11.1853;2.5891,1.2231,11.2057;1.61,1.5543,15.554;2.966,4.5737,14.9742;5.025,6.9152,16.4015;1.6337,5.3771,15.4496;2.9361,4.6317,13.1834;2.136,.3325,16.5403;.1967,2.1719,16.1514;4.4169,5.3115,15.6517;3.7609,7.7173,17.0998;2.9081,2.8927,15.5235;6.1398,6.5174,17.5655;2.4774,.1806,12.7037;1.8917,-1.3183,12.2817;3.9552,.0201,13.4261;1.2852,.9692,13.8632;3.3377,9.8902,11.9497;1.673,9.9431,11.9651;3.9164,11.2974,11.2827;3.8881,9.7274,13.6915;4.1743,7.6394,9.3874;5.5532,8.2313,8.669;3.8872,8.4603,10.9837;2.8726,7.9022,8.3835;3.627,4.1366,12.6423;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95745186</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02196852</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">0.00360243</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">0.02196852</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00360243</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07977533</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">0.02746296</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="V"
                                 id="a1"
                                 x3="3.992403"
                                 y3="1.897432"
                                 z3="10.308723"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.57655"
                                 y3="4.757399"
                                 z3="10.420704"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.518391"
                                 y3="9.632443"
                                 z3="14.447432"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.331953"
                                 y3="5.85931"
                                 z3="9.669145"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.638993"
                                 y3="4.217114"
                                 z3="9.263867"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.436733"
                                 y3="2.422248"
                                 z3="8.837137"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.14342"
                                 y3="0.726926"
                                 z3="10.07197"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.415283"
                                 y3="5.560512"
                                 z3="11.596453"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.696771"
                                 y3="9.94826"
                                 z3="13.327246"/>
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                                 id="a10"
                                 x3="5.820797"
                                 y3="7.94369"
                                 z3="15.118686"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.610741"
                                 y3="10.754178"
                                 z3="15.672319"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.725753"
                                 y3="3.320507"
                                 z3="11.233132"/>
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                                 id="a13"
                                 x3="2.56341"
                                 y3="1.225581"
                                 z3="11.227076"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.630932"
                                 y3="1.542986"
                                 z3="15.56617"/>
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                                 id="a15"
                                 x3="2.975397"
                                 y3="4.557513"
                                 z3="14.926189"/>
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                                 id="a16"
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                                 y3="6.90147"
                                 z3="16.361058"/>
                           <atom elementType="O"
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                                 x3="1.643447"
                                 y3="5.360534"
                                 z3="15.4019"/>
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                                 id="a18"
                                 x3="2.936891"
                                 y3="4.598962"
                                 z3="13.13528"/>
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                                 id="a19"
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                                 y3="0.330381"
                                 z3="16.550635"/>
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                                 id="a20"
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                                 y3="7.688627"
                                 z3="17.079358"/>
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                                 x3="2.926275"
                                 y3="2.882589"
                                 z3="15.494879"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.160285"
                                 y3="6.492763"
                                 z3="17.511785"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.459337"
                                 y3="0.16889"
                                 z3="12.714993"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.874767"
                                 y3="-1.327271"
                                 z3="12.279907"/>
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                                 id="a27"
                                 x3="3.938835"
                                 y3="0.003443"
                                 z3="13.431928"/>
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                                 id="a28"
                                 x3="1.273268"
                                 y3="0.945084"
                                 z3="13.887302"/>
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                                 id="a29"
                                 x3="3.319702"
                                 y3="9.900233"
                                 z3="11.948063"/>
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                                 id="a30"
                                 x3="1.654752"
                                 y3="9.930782"
                                 z3="11.959337"/>
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                                 id="a31"
                                 x3="3.881619"
                                 y3="11.317545"
                                 z3="11.287674"/>
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                                 id="a32"
                                 x3="3.870396"
                                 y3="9.734485"
                                 z3="13.688479"/>
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                                 id="a33"
                                 x3="4.218365"
                                 y3="7.656625"
                                 z3="9.394987"/>
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                                 id="a34"
                                 x3="5.626578"
                                 y3="8.230071"
                                 z3="8.719915"/>
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                                 id="a35"
                                 x3="3.893191"
                                 y3="8.480922"
                                 z3="10.981377"/>
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                                 id="a36"
                                 x3="2.952369"
                                 y3="7.934384"
                                 z3="8.350221"/>
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                                 id="a37"
                                 x3="3.626496"
                                 y3="4.10572"
                                 z3="12.590973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95814603</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01486279</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">0.00245074</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">0.01486279</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245074</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15794551</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">0.04223094</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="V"
                                 id="a1"
                                 x3="3.933496"
                                 y3="1.940349"
                                 z3="10.341523"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.565935"
                                 y3="4.75274"
                                 z3="10.455727"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.481673"
                                 y3="9.647724"
                                 z3="14.440003"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.379188"
                                 y3="5.88785"
                                 z3="9.663652"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.617535"
                                 y3="4.15059"
                                 z3="9.319667"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.346292"
                                 y3="2.483197"
                                 z3="8.88883"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.097517"
                                 y3="0.79117"
                                 z3="10.066811"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.420651"
                                 y3="5.549383"
                                 z3="11.62546"/>
                           <atom elementType="O"
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                                 x3="6.656825"
                                 y3="9.999848"
                                 z3="13.326584"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.805745"
                                 y3="7.951525"
                                 z3="15.079396"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.555757"
                                 y3="10.750932"
                                 z3="15.682564"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.65557"
                                 y3="3.360739"
                                 z3="11.278975"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.530678"
                                 y3="1.230703"
                                 z3="11.269271"/>
                           <atom elementType="V"
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                                 x3="1.663078"
                                 y3="1.52875"
                                 z3="15.594223"/>
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                                 id="a15"
                                 x3="2.978521"
                                 y3="4.540027"
                                 z3="14.876115"/>
                           <atom elementType="V"
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                                 x3="5.049663"
                                 y3="6.87998"
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                                 y3="5.296242"
                                 z3="15.512774"/>
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                                 y3="7.641926"
                                 z3="17.069585"/>
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                                 id="a23"
                                 x3="2.949035"
                                 y3="2.874268"
                                 z3="15.472851"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.198097"
                                 y3="6.45425"
                                 z3="17.435691"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.447039"
                                 y3="0.149207"
                                 z3="12.739512"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.86361"
                                 y3="-1.341418"
                                 z3="12.282828"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.932572"
                                 y3="-0.023504"
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                           <atom elementType="O"
                                 id="a28"
                                 x3="1.272233"
                                 y3="0.899952"
                                 z3="13.936014"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.291856"
                                 y3="9.903048"
                                 z3="11.939853"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.627059"
                                 y3="9.889498"
                                 z3="11.937254"/>
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                                 id="a31"
                                 x3="3.822369"
                                 y3="11.340139"
                                 z3="11.295519"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.83438"
                                 y3="9.735667"
                                 z3="13.680987"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.309541"
                                 y3="7.689659"
                                 z3="9.398358"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.762761"
                                 y3="8.242879"
                                 z3="8.807481"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.912671"
                                 y3="8.506763"
                                 z3="10.970636"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.110315"
                                 y3="7.99789"
                                 z3="8.285467"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.591885"
                                 y3="4.07308"
                                 z3="12.53091"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95900776</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00364718</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">0.00112801</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">0.00364718</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00112801</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.15814277</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">0.05006431</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="V"
                                 id="a1"
                                 x3="3.874152"
                                 y3="1.979934"
                                 z3="10.389694"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.532313"
                                 y3="4.758447"
                                 z3="10.535478"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.449161"
                                 y3="9.669467"
                                 z3="14.426924"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.410516"
                                 y3="5.915776"
                                 z3="9.683396"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.5971"
                                 y3="4.103595"
                                 z3="9.442123"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.277837"
                                 y3="2.534287"
                                 z3="8.945327"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.061376"
                                 y3="0.859235"
                                 z3="10.099367"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.375874"
                                 y3="5.549184"
                                 z3="11.716768"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.613271"
                                 y3="10.064857"
                                 z3="13.316099"/>
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                                 id="a10"
                                 x3="5.804506"
                                 y3="7.966901"
                                 z3="15.030017"/>
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                                 id="a11"
                                 x3="5.507918"
                                 y3="10.75058"
                                 z3="15.689613"/>
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                                 id="a12"
                                 x3="4.559004"
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                                 id="a13"
                                 x3="2.487235"
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                                 x3="1.699829"
                                 y3="1.524182"
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                                 x3="6.249086"
                                 y3="6.406291"
                                 z3="17.33331"/>
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                                 x3="2.417329"
                                 y3="0.126051"
                                 z3="12.759581"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.832043"
                                 y3="-1.358969"
                                 z3="12.285803"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.908098"
                                 y3="-0.054054"
                                 z3="13.448186"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.256425"
                                 y3="0.859262"
                                 z3="13.978009"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.25484"
                                 y3="9.910632"
                                 z3="11.936766"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.591141"
                                 y3="9.846354"
                                 z3="11.928258"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.744209"
                                 y3="11.368498"
                                 z3="11.306367"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.797947"
                                 y3="9.739978"
                                 z3="13.676328"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.392936"
                                 y3="7.71895"
                                 z3="9.415354"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.890268"
                                 y3="8.240086"
                                 z3="8.912399"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.923409"
                                 y3="8.54049"
                                 z3="10.963777"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.268458"
                                 y3="8.053895"
                                 z3="8.234095"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.598475"
                                 y3="4.017824"
                                 z3="12.438758"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8742,1.9799,10.3897;5.5323,4.7584,10.5355;5.4492,9.6695,14.4269;4.4105,5.9158,9.6834;6.5971,4.1036,9.4421;3.2778,2.5343,8.9453;5.0614,.8592,10.0994;6.3759,5.5492,11.7168;6.6133,10.0649,13.3161;5.8045,7.9669,15.03;5.5079,10.7506,15.6896;4.559,3.4038,11.3539;2.4872,1.2277,11.304;1.6998,1.5242,15.6093;3.0026,4.5174,14.7909;5.0774,6.8522,16.2427;1.6793,5.3241,15.283;2.9225,4.5135,13.0021;2.3109,.3511,16.6061;.3288,2.1584,16.2846;4.4727,5.285,15.4071;3.8285,7.5795,17.0411;2.9837,2.863,15.4227;6.2491,6.4063,17.3333;2.4173,.1261,12.7596;1.832,-1.359,12.2858;3.9081,-.0541,13.4482;1.2564,.8593,13.978;3.2548,9.9106,11.9368;1.5911,9.8464,11.9283;3.7442,11.3685,11.3064;3.7979,9.74,13.6763;4.3929,7.719,9.4154;5.8903,8.2401,8.9124;3.9234,8.5405,10.9638;3.2685,8.0539,8.2341;3.5985,4.0178,12.4388;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95763267</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02031183</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">0.00342019</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">0.02031183</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00342019</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11584534</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">0.03815857</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="V"
                                 id="a1"
                                 x3="3.866469"
                                 y3="1.939792"
                                 z3="10.323849"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.565597"
                                 y3="4.716132"
                                 z3="10.459443"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.438214"
                                 y3="9.678659"
                                 z3="14.455822"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.436784"
                                 y3="5.893631"
                                 z3="9.647262"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.613266"
                                 y3="4.079099"
                                 z3="9.339338"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.24403"
                                 y3="2.49263"
                                 z3="8.889248"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.030276"
                                 y3="0.79977"
                                 z3="10.015817"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.426429"
                                 y3="5.483395"
                                 z3="11.645287"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.613239"
                                 y3="10.062856"
                                 z3="13.352431"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.790219"
                                 y3="7.985521"
                                 z3="15.083735"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.477374"
                                 y3="10.775983"
                                 z3="15.705147"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.593675"
                                 y3="3.356312"
                                 z3="11.263568"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.48819"
                                 y3="1.214685"
                                 z3="11.276318"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.716967"
                                 y3="1.54181"
                                 z3="15.610126"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.982443"
                                 y3="4.566172"
                                 z3="14.846725"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.060272"
                                 y3="6.883996"
                                 z3="16.306452"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.659609"
                                 y3="5.353753"
                                 z3="15.369498"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.883348"
                                 y3="4.6089"
                                 z3="13.057334"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.337056"
                                 y3="0.372166"
                                 z3="16.605407"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.336149"
                                 y3="2.156495"
                                 z3="16.282305"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.452914"
                                 y3="5.327423"
                                 z3="15.459674"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.812352"
                                 y3="7.616066"
                                 z3="17.101817"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.983272"
                                 y3="2.89947"
                                 z3="15.445099"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.228235"
                                 y3="6.435791"
                                 z3="17.399552"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.428826"
                                 y3="0.12751"
                                 z3="12.743597"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.822796"
                                 y3="-1.35483"
                                 z3="12.290343"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.929743"
                                 y3="-0.062366"
                                 z3="13.409403"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.287914"
                                 y3="0.870597"
                                 z3="13.976945"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.261864"
                                 y3="9.871085"
                                 z3="11.939937"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.599274"
                                 y3="9.793953"
                                 z3="11.925106"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.743495"
                                 y3="11.32755"
                                 z3="11.300311"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.795067"
                                 y3="9.728487"
                                 z3="13.685651"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.407127"
                                 y3="7.702005"
                                 z3="9.41258"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.895093"
                                 y3="8.244128"
                                 z3="8.905122"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.941864"
                                 y3="8.498356"
                                 z3="10.976627"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.270127"
                                 y3="8.046838"
                                 z3="8.247046"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.561663"
                                 y3="4.13367"
                                 z3="12.485224"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8665,1.9398,10.3238;5.5656,4.7161,10.4594;5.4382,9.6787,14.4558;4.4368,5.8936,9.6473;6.6133,4.0791,9.3393;3.244,2.4926,8.8892;5.0303,.7998,10.0158;6.4264,5.4834,11.6453;6.6132,10.0629,13.3524;5.7902,7.9855,15.0837;5.4774,10.776,15.7051;4.5937,3.3563,11.2636;2.4882,1.2147,11.2763;1.717,1.5418,15.6101;2.9824,4.5662,14.8467;5.0603,6.884,16.3065;1.6596,5.3538,15.3695;2.8833,4.6089,13.0573;2.3371,.3722,16.6054;.3361,2.1565,16.2823;4.4529,5.3274,15.4597;3.8124,7.6161,17.1018;2.9833,2.8995,15.4451;6.2282,6.4358,17.3996;2.4288,.1275,12.7436;1.8228,-1.3548,12.2903;3.9297,-.0624,13.4094;1.2879,.8706,13.9769;3.2619,9.8711,11.9399;1.5993,9.794,11.9251;3.7435,11.3276,11.3003;3.7951,9.7285,13.6857;4.4071,7.702,9.4126;5.8951,8.2441,8.9051;3.9419,8.4984,10.9766;3.2701,8.0468,8.247;3.5617,4.1337,12.4852;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95923481</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00405221</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">0.00114180</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">0.00405221</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00114180</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05284467</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">0.01971446</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="3.86188"
                                 y3="1.941584"
                                 z3="10.327666"/>
                           <atom elementType="V"
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                                 x3="5.563206"
                                 y3="4.723867"
                                 z3="10.459248"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.420348"
                                 y3="9.681496"
                                 z3="14.458465"/>
                           <atom elementType="O"
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                                 x3="4.449173"
                                 y3="5.903565"
                                 z3="9.631643"/>
                           <atom elementType="O"
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                                 x3="6.618078"
                                 y3="4.075328"
                                 z3="9.352144"/>
                           <atom elementType="O"
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                                 z3="8.887805"/>
                           <atom elementType="O"
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                                 x3="5.036235"
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                                 z3="10.030717"/>
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                                 z3="11.650845"/>
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                                 z3="13.359481"/>
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                                 z3="15.073815"/>
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                                 y3="2.905337"
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                                 id="a24"
                                 x3="6.275903"
                                 y3="6.406922"
                                 z3="17.365369"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.425991"
                                 y3="0.118352"
                                 z3="12.749442"/>
                           <atom elementType="O"
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                                 x3="1.81044"
                                 y3="-1.360381"
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                           <atom elementType="O"
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                                 x3="3.928071"
                                 y3="-0.076218"
                                 z3="13.412829"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.289073"
                                 y3="0.874734"
                                 z3="13.979427"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.236508"
                                 y3="9.85231"
                                 z3="11.944156"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.575268"
                                 y3="9.743838"
                                 z3="11.933038"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.690651"
                                 y3="11.318972"
                                 z3="11.30853"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.774808"
                                 y3="9.715675"
                                 z3="13.689945"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.42629"
                                 y3="7.713695"
                                 z3="9.412044"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="5.923552"
                                 y3="8.258761"
                                 z3="8.936884"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.938537"
                                 y3="8.493018"
                                 z3="10.97798"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.310186"
                                 y3="8.072629"
                                 z3="8.230987"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.569195"
                                 y3="4.098464"
                                 z3="12.489758"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8619,1.9416,10.3277;5.5632,4.7239,10.4592;5.4203,9.6815,14.4585;4.4492,5.9036,9.6316;6.6181,4.0753,9.3521;3.2334,2.4746,8.8878;5.0362,.8105,10.0307;6.4167,5.4885,11.6508;6.5895,10.0947,13.3595;5.8017,7.9895,15.0738;5.4391,10.767,15.7184;4.5746,3.3728,11.2573;2.4915,1.2086,11.2855;1.7005,1.5659,15.6093;3.0011,4.5701,14.8385;5.0952,6.8673,16.2916;1.6896,5.3745,15.3639;2.897,4.599,13.0494;2.289,.4038,16.6318;.3167,2.2092,16.2477;4.4825,5.3235,15.4293;3.8541,7.586,17.1101;2.9857,2.9053,15.4445;6.2759,6.4069,17.3654;2.426,.1184,12.7494;1.8104,-1.3604,12.2996;3.9281,-.0762,13.4128;1.2891,.8747,13.9794;3.2365,9.8523,11.9442;1.5753,9.7438,11.933;3.6907,11.319,11.3085;3.7748,9.7157,13.6899;4.4263,7.7137,9.412;5.9236,8.2588,8.9369;3.9385,8.493,10.978;3.3102,8.0726,8.231;3.5692,4.0985,12.4898;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">34</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95943853</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00417069</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">0.00084279</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">0.00417069</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00084279</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08002352</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">0.01963886</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="V"
                                 id="a1"
                                 x3="3.837506"
                                 y3="1.951574"
                                 z3="10.332012"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.565925"
                                 y3="4.717376"
                                 z3="10.462957"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.40267"
                                 y3="9.694281"
                                 z3="14.459039"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.474447"
                                 y3="5.91169"
                                 z3="9.627183"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.611631"
                                 y3="4.048413"
                                 z3="9.359282"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.19208"
                                 y3="2.48621"
                                 z3="8.900063"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.01333"
                                 y3="0.826593"
                                 z3="10.019111"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.428732"
                                 y3="5.470684"
                                 z3="11.655146"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.565918"
                                 y3="10.129225"
                                 z3="13.361917"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.803211"
                                 y3="8.001826"
                                 z3="15.062026"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.40991"
                                 y3="10.771256"
                                 z3="15.726327"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.552262"
                                 y3="3.384327"
                                 z3="11.258263"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.48034"
                                 y3="1.208343"
                                 z3="11.299908"/>
                           <atom elementType="V"
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                                 x3="1.711129"
                                 y3="1.56916"
                                 z3="15.618639"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.998517"
                                 y3="4.573823"
                                 z3="14.820261"/>
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                                 id="a16"
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                                 y3="6.862655"
                                 z3="16.270311"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.691691"
                                 y3="5.377424"
                                 z3="15.357646"/>
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                                 id="a18"
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                                 y3="4.595737"
                                 z3="13.032781"/>
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                                 y3="0.417643"
                                 z3="16.646374"/>
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                                 y3="2.212822"
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                                 y3="5.330733"
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                                 y3="7.569885"
                                 z3="17.112548"/>
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                                 x3="2.991229"
                                 y3="2.910059"
                                 z3="15.430312"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.299311"
                                 y3="6.387261"
                                 z3="17.325189"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.421744"
                                 y3="0.111766"
                                 z3="12.758738"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.8028"
                                 y3="-1.364412"
                                 z3="12.304582"/>
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                                 id="a27"
                                 x3="3.926745"
                                 y3="-0.087645"
                                 z3="13.413713"/>
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                                 id="a28"
                                 x3="1.291498"
                                 y3="0.861941"
                                 z3="13.998331"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.217677"
                                 y3="9.837812"
                                 z3="11.94652"/>
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                                 id="a30"
                                 x3="1.559014"
                                 y3="9.6970"
                                 z3="11.931624"/>
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                                 id="a31"
                                 x3="3.644691"
                                 y3="11.312375"
                                 z3="11.310193"/>
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                                 id="a32"
                                 x3="3.756018"
                                 y3="9.713627"
                                 z3="13.693084"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.471706"
                                 y3="7.72437"
                                 z3="9.424202"/>
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                                 id="a34"
                                 x3="5.985104"
                                 y3="8.261468"
                                 z3="8.993829"/>
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                                 id="a35"
                                 x3="3.949672"
                                 y3="8.491138"
                                 z3="10.985019"/>
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                                 id="a36"
                                 x3="3.39021"
                                 y3="8.103584"
                                 z3="8.21748"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.547884"
                                 y3="4.095469"
                                 z3="12.471223"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8375,1.9516,10.332;5.5659,4.7174,10.463;5.4027,9.6943,14.459;4.4744,5.9117,9.6272;6.6116,4.0484,9.3593;3.1921,2.4862,8.9001;5.0133,.8266,10.0191;6.4287,5.4707,11.6551;6.5659,10.1292,13.3619;5.8032,8.0018,15.062;5.4099,10.7713,15.7263;4.5523,3.3843,11.2583;2.4803,1.2083,11.2999;1.7111,1.5692,15.6186;2.9985,4.5738,14.8203;5.1073,6.8627,16.2703;1.6917,5.3774,15.3576;2.8756,4.5957,13.0328;2.3118,.4176,16.6464;.3296,2.2128,16.2619;4.4866,5.3307,15.3915;3.8756,7.5699,17.1125;2.9912,2.9101,15.4303;6.2993,6.3873,17.3252;2.4217,.1118,12.7587;1.8028,-1.3644,12.3046;3.9267,-.0876,13.4137;1.2915,.8619,13.9983;3.2177,9.8378,11.9465;1.559,9.697,11.9316;3.6447,11.3124,11.3102;3.756,9.7136,13.6931;4.4717,7.7244,9.4242;5.9851,8.2615,8.9938;3.9497,8.4911,10.985;3.3902,8.1036,8.2175;3.5479,4.0955,12.4712;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95960546</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00329357</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">0.00082245</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">0.00329357</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00082245</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08319187</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">0.01956873</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="V"
                                 id="a1"
                                 x3="3.810719"
                                 y3="1.962576"
                                 z3="10.33449"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.568031"
                                 y3="4.709926"
                                 z3="10.463534"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.384852"
                                 y3="9.70672"
                                 z3="14.459608"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.499696"
                                 y3="5.919838"
                                 z3="9.621412"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.602545"
                                 y3="4.020734"
                                 z3="9.361744"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.145862"
                                 y3="2.500272"
                                 z3="8.912379"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.986447"
                                 y3="0.843242"
                                 z3="10.002331"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.441501"
                                 y3="5.451412"
                                 z3="11.655779"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.543871"
                                 y3="10.160224"
                                 z3="13.365253"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.801981"
                                 y3="8.014449"
                                 z3="15.053176"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.380501"
                                 y3="10.776796"
                                 z3="15.732725"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.53031"
                                 y3="3.395604"
                                 z3="11.256568"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.46853"
                                 y3="1.208655"
                                 z3="11.314182"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.725865"
                                 y3="1.569883"
                                 z3="15.629474"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.993565"
                                 y3="4.577499"
                                 z3="14.806156"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.114783"
                                 y3="6.8604"
                                 z3="16.252442"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.690588"
                                 y3="5.37689"
                                 z3="15.357775"/>
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                                 x3="2.850566"
                                 y3="4.594478"
                                 z3="13.020375"/>
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                                 x3="2.341468"
                                 y3="0.429396"
                                 z3="16.660899"/>
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                                 id="a20"
                                 x3="0.346129"
                                 y3="2.21134"
                                 z3="16.278972"/>
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                                 id="a21"
                                 x3="4.487088"
                                 y3="5.340114"
                                 z3="15.357404"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.891615"
                                 y3="7.557127"
                                 z3="17.115475"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.99846"
                                 y3="2.914046"
                                 z3="15.417546"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.316221"
                                 y3="6.371147"
                                 z3="17.290404"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.41906"
                                 y3="0.104533"
                                 z3="12.766919"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.795157"
                                 y3="-1.368346"
                                 z3="12.308267"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.927939"
                                 y3="-0.101002"
                                 z3="13.410754"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.297979"
                                 y3="0.84792"
                                 z3="14.018515"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.20237"
                                 y3="9.823723"
                                 z3="11.946129"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.546859"
                                 y3="9.652524"
                                 z3="11.925901"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.604517"
                                 y3="11.304739"
                                 z3="11.308431"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.738339"
                                 y3="9.712551"
                                 z3="13.694034"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.518897"
                                 y3="7.734722"
                                 z3="9.435943"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.04783"
                                 y3="8.261656"
                                 z3="9.051099"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.963507"
                                 y3="8.488619"
                                 z3="10.991253"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.473402"
                                 y3="8.135981"
                                 z3="8.204829"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.52418"
                                 y3="4.097105"
                                 z3="12.456973"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95949074</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00313526</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">0.00093929</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">0.00313526</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00093929</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07342463</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">0.02935332</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="V"
                                 id="a1"
                                 x3="3.813134"
                                 y3="1.942777"
                                 z3="10.341493"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.561211"
                                 y3="4.71034"
                                 z3="10.502665"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.381656"
                                 y3="9.722661"
                                 z3="14.466288"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.500469"
                                 y3="5.913823"
                                 z3="9.640343"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.61909"
                                 y3="4.026812"
                                 z3="9.419466"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.158628"
                                 y3="2.462172"
                                 z3="8.907598"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.001179"
                                 y3="0.83097"
                                 z3="10.033418"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.410357"
                                 y3="5.443575"
                                 z3="11.714184"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.521795"
                                 y3="10.217733"
                                 z3="13.370558"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.832692"
                                 y3="8.027506"
                                 z3="15.026829"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.368799"
                                 y3="10.769166"
                                 z3="15.759197"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.507655"
                                 y3="3.389016"
                                 z3="11.267293"/>
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                                 id="a13"
                                 x3="2.470788"
                                 y3="1.186867"
                                 z3="11.316403"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.710108"
                                 y3="1.60857"
                                 z3="15.612201"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="3.009459"
                                 y3="4.597712"
                                 z3="14.749099"/>
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                                 y3="5.346709"
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                                 y3="7.525707"
                                 z3="17.105491"/>
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                                 id="a23"
                                 x3="2.9929"
                                 y3="2.93713"
                                 z3="15.376951"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.372173"
                                 y3="6.329246"
                                 z3="17.21698"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.411928"
                                 y3="0.088586"
                                 z3="12.772486"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.784932"
                                 y3="-1.387127"
                                 z3="12.327914"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.920212"
                                 y3="-0.11454"
                                 z3="13.41904"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.293772"
                                 y3="0.855017"
                                 z3="14.011743"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.170621"
                                 y3="9.804042"
                                 z3="11.973692"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.517057"
                                 y3="9.603513"
                                 z3="11.968137"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.543091"
                                 y3="11.288814"
                                 z3="11.326394"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.725726"
                                 y3="9.710621"
                                 z3="13.718016"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.519177"
                                 y3="7.731048"
                                 z3="9.468888"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.05067"
                                 y3="8.263236"
                                 z3="9.102068"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.949195"
                                 y3="8.476456"
                                 z3="11.022447"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.484459"
                                 y3="8.13774"
                                 z3="8.230268"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.540076"
                                 y3="4.099838"
                                 z3="12.399266"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8131,1.9428,10.3415;5.5612,4.7103,10.5027;5.3817,9.7227,14.4663;4.5005,5.9138,9.6403;6.6191,4.0268,9.4195;3.1586,2.4622,8.9076;5.0012,.831,10.0334;6.4104,5.4436,11.7142;6.5218,10.2177,13.3706;5.8327,8.0275,15.0268;5.3688,10.7692,15.7592;4.5077,3.389,11.2673;2.4708,1.1869,11.3164;1.7101,1.6086,15.6122;3.0095,4.5977,14.7491;5.1576,6.845,16.2074;1.7153,5.4174,15.2968;2.8653,4.6032,12.9661;2.3095,.4846,16.6715;.3287,2.2717,16.2364;4.5117,5.3467,15.2942;3.9501,7.5257,17.1055;2.9929,2.9371,15.377;6.3722,6.3292,17.217;2.4119,.0886,12.7725;1.7849,-1.3871,12.3279;3.9202,-.1145,13.419;1.2938,.855,14.0117;3.1706,9.804,11.9737;1.5171,9.6035,11.9681;3.5431,11.2888,11.3264;3.7257,9.7106,13.718;4.5192,7.731,9.4689;6.0507,8.2632,9.1021;3.9492,8.4765,11.0224;3.4845,8.1377,8.2303;3.5401,4.0998,12.3993;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95869141</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00455267</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">0.00090477</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">0.00455267</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00090477</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03974881</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">0.01464505</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="V"
                                 id="a1"
                                 x3="3.815543"
                                 y3="1.934342"
                                 z3="10.343778"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.563411"
                                 y3="4.710487"
                                 z3="10.491423"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.384041"
                                 y3="9.732261"
                                 z3="14.476203"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.505412"
                                 y3="5.917382"
                                 z3="9.630605"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.614971"
                                 y3="4.021732"
                                 z3="9.405298"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.15439"
                                 y3="2.435506"
                                 z3="8.906324"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.012093"
                                 y3="0.829864"
                                 z3="10.042691"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.418003"
                                 y3="5.439547"
                                 z3="11.702048"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.518929"
                                 y3="10.242854"
                                 z3="13.381904"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.847525"
                                 y3="8.034598"
                                 z3="15.02138"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.370285"
                                 y3="10.767469"
                                 z3="15.778095"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.501538"
                                 y3="3.395092"
                                 z3="11.25355"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.482293"
                                 y3="1.173776"
                                 z3="11.326849"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.700815"
                                 y3="1.621353"
                                 z3="15.614308"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.992598"
                                 y3="4.610907"
                                 z3="14.727346"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.166322"
                                 y3="6.837584"
                                 z3="16.184522"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.705487"
                                 y3="5.435077"
                                 z3="15.283411"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.831069"
                                 y3="4.602588"
                                 z3="12.947202"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.303053"
                                 y3="0.516724"
                                 z3="16.692649"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.310922"
                                 y3="2.283069"
                                 z3="16.221526"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.502919"
                                 y3="5.356699"
                                 z3="15.256116"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.971867"
                                 y3="7.514549"
                                 z3="17.102546"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.976917"
                                 y3="2.951884"
                                 z3="15.361593"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.384131"
                                 y3="6.296555"
                                 z3="17.177231"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.424515"
                                 y3="0.080486"
                                 z3="12.786388"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.802705"
                                 y3="-1.398439"
                                 z3="12.343952"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.931998"
                                 y3="-0.11899"
                                 z3="13.435532"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.30133"
                                 y3="0.843971"
                                 z3="14.022058"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.16594"
                                 y3="9.792019"
                                 z3="11.988719"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.514131"
                                 y3="9.581528"
                                 z3="11.986732"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.526749"
                                 y3="11.27502"
                                 z3="11.330404"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.725883"
                                 y3="9.719166"
                                 z3="13.732881"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.528236"
                                 y3="7.737571"
                                 z3="9.483222"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.0629"
                                 y3="8.26943"
                                 z3="9.129437"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.953851"
                                 y3="8.466495"
                                 z3="11.042588"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.500322"
                                 y3="8.161015"
                                 z3="8.244374"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.508135"
                                 y3="4.096319"
                                 z3="12.384264"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8155,1.9343,10.3438;5.5634,4.7105,10.4914;5.384,9.7323,14.4762;4.5054,5.9174,9.6306;6.615,4.0217,9.4053;3.1544,2.4355,8.9063;5.0121,.8299,10.0427;6.418,5.4395,11.702;6.5189,10.2429,13.3819;5.8475,8.0346,15.0214;5.3703,10.7675,15.7781;4.5015,3.3951,11.2536;2.4823,1.1738,11.3268;1.7008,1.6214,15.6143;2.9926,4.6109,14.7273;5.1663,6.8376,16.1845;1.7055,5.4351,15.2834;2.8311,4.6026,12.9472;2.3031,.5167,16.6926;.3109,2.2831,16.2215;4.5029,5.3567,15.2561;3.9719,7.5145,17.1025;2.9769,2.9519,15.3616;6.3841,6.2966,17.1772;2.4245,.0805,12.7864;1.8027,-1.3984,12.344;3.932,-.119,13.4355;1.3013,.844,14.0221;3.1659,9.792,11.9887;1.5141,9.5815,11.9867;3.5267,11.275,11.3304;3.7259,9.7192,13.7329;4.5282,7.7376,9.4832;6.0629,8.2694,9.1294;3.9539,8.4665,11.0426;3.5003,8.161,8.2444;3.5081,4.0963,12.3843;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95870965</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00159540</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">0.00057886</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">0.00159540</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057886</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03791673</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">0.01520676</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">
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                                 z3="10.33243"/>
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                                 y3="4.701481"
                                 z3="10.478854"/>
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                                 x3="5.387179"
                                 y3="9.74964"
                                 z3="14.496663"/>
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                                 z3="9.617247"/>
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                                 y3="6.27594"
                                 z3="17.160404"/>
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                                 x3="2.43685"
                                 y3="0.064335"
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                                 x3="1.812942"
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                                 x3="3.947608"
                                 y3="-0.134684"
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                                 id="a28"
                                 x3="1.321166"
                                 y3="0.831218"
                                 z3="14.031933"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.173108"
                                 y3="9.77858"
                                 z3="12.001795"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.522392"
                                 y3="9.566855"
                                 z3="12.001838"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.530363"
                                 y3="11.254669"
                                 z3="11.326258"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.732718"
                                 y3="9.735555"
                                 z3="13.747288"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.536542"
                                 y3="7.738702"
                                 z3="9.497206"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.073197"
                                 y3="8.267993"
                                 z3="9.147719"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.965231"
                                 y3="8.4491"
                                 z3="11.065544"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.508662"
                                 y3="8.180777"
                                 z3="8.265173"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.486686"
                                 y3="4.120185"
                                 z3="12.368364"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.807,1.9137,10.3324;5.5553,4.7015,10.4789;5.3872,9.7496,14.4967;4.5058,5.9152,9.6172;6.6115,4.0161,9.3955;3.1392,2.3976,8.8921;5.0113,.8153,10.0392;6.4032,5.426,11.6986;6.5239,10.2684,13.4074;5.858,8.051,15.0335;5.3674,10.7785,15.8032;4.485,3.3863,11.2286;2.4847,1.1511,11.3283;1.7094,1.6346,15.6133;2.9774,4.633,14.7058;5.1638,6.8404,16.1755;1.6944,5.4535,15.2735;2.8016,4.6174,12.9277;2.326,.5545,16.7086;.31,2.2866,16.2091;4.4906,5.3776,15.2276;3.9737,7.513,17.1022;2.9703,2.9738,15.3409;6.3771,6.2759,17.1604;2.4369,.0643,12.7939;1.8129,-1.4164,12.36;3.9476,-.1347,13.4361;1.3212,.8312,14.0319;3.1731,9.7786,12.0018;1.5224,9.5669,12.0018;3.5304,11.2547,11.3263;3.7327,9.7356,13.7473;4.5365,7.7387,9.4972;6.0732,8.268,9.1477;3.9652,8.4491,11.0655;3.5087,8.1808,8.2652;3.4867,4.1202,12.3684;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">39</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95897693</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183844</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">0.00056235</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">0.00183844</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00056235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03406625</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">0.01500086</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="3.800783"
                                 y3="1.901706"
                                 z3="10.325837"/>
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                                 id="a2"
                                 x3="5.555185"
                                 y3="4.693068"
                                 z3="10.460221"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.393302"
                                 y3="9.765068"
                                 z3="14.515034"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.509302"
                                 y3="5.915211"
                                 z3="9.605307"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.598259"
                                 y3="4.00264"
                                 z3="9.36684"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.115833"
                                 y3="2.371859"
                                 z3="8.888715"/>
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                                 id="a7"
                                 x3="5.009994"
                                 y3="0.809947"
                                 z3="10.027611"/>
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                                 id="a8"
                                 x3="6.419978"
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                                 z3="11.676067"/>
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                                 id="a9"
                                 x3="6.531062"
                                 y3="10.288154"
                                 z3="13.428538"/>
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                                 id="a10"
                                 x3="5.8646"
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                                 z3="15.043132"/>
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                                 id="a11"
                                 x3="5.372745"
                                 y3="10.788129"
                                 z3="15.826115"/>
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                                 id="a12"
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                                 id="a24"
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                                 y3="6.255608"
                                 z3="17.142856"/>
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                                 y3="0.054062"
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                                 id="a26"
                                 x3="1.841829"
                                 y3="-1.431791"
                                 z3="12.378982"/>
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                                 id="a27"
                                 x3="3.968836"
                                 y3="-0.135259"
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                                 id="a28"
                                 x3="1.335574"
                                 y3="0.815553"
                                 z3="14.044367"/>
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                                 id="a29"
                                 x3="3.17754"
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                                 z3="12.017638"/>
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                                 id="a30"
                                 x3="1.526893"
                                 y3="9.554634"
                                 z3="12.022956"/>
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                                 id="a31"
                                 x3="3.528396"
                                 y3="11.24141"
                                 z3="11.325388"/>
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                                 id="a32"
                                 x3="3.741038"
                                 y3="9.754199"
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                                 id="a33"
                                 x3="4.540499"
                                 y3="7.741382"
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                                 id="a34"
                                 x3="6.076983"
                                 y3="8.27341"
                                 z3="9.166273"/>
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                                 x3="3.972444"
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                                 id="a36"
                                 x3="3.509988"
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                                 z3="8.289591"/>
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                                 id="a37"
                                 x3="3.475264"
                                 y3="4.113375"
                                 z3="12.352799"/>
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                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
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                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
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                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
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                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.8008,1.9017,10.3258;5.5552,4.6931,10.4602;5.3933,9.7651,14.515;4.5093,5.9152,9.6053;6.5983,4.0026,9.3668;3.1158,2.3719,8.8887;5.01,.8099,10.0276;6.42,5.4019,11.6761;6.5311,10.2882,13.4285;5.8646,8.0635,15.0431;5.3727,10.7881,15.8261;4.4766,3.3834,11.2091;2.4944,1.1366,11.3395;1.7048,1.6462,15.6156;2.9632,4.6483,14.6811;5.1591,6.8409,16.1662;1.6802,5.4769,15.2397;2.7855,4.6151,12.9032;2.327,.5886,16.7293;.2945,2.2914,16.1936;4.4778,5.3929,15.1997;3.9727,7.508,17.1018;2.9537,2.9937,15.3304;6.3692,6.2556,17.1429;2.4563,.0541,12.809;1.8418,-1.4318,12.379;3.9688,-.1353,13.4498;1.3356,.8156,14.0444;3.1775,9.7716,12.0176;1.5269,9.5546,12.023;3.5284,11.2414,11.3254;3.741,9.7542,13.7633;4.5405,7.7414,9.5138;6.077,8.2734,9.1663;3.9724,8.4375,11.0897;3.51,8.1986,8.2896;3.4753,4.1134,12.3528;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95923625</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00313982</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">0.00070330</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">0.00313982</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00070330</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04034060</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">0.01438759</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="V"
                                 id="a1"
                                 x3="3.800171"
                                 y3="1.89151"
                                 z3="10.324933"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.550754"
                                 y3="4.687418"
                                 z3="10.44223"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.399303"
                                 y3="9.770783"
                                 z3="14.528704"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.507267"
                                 y3="5.917701"
                                 z3="9.596308"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.5806"
                                 y3="3.99374"
                                 z3="9.338736"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.098976"
                                 y3="2.34961"
                                 z3="8.891367"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.015941"
                                 y3="0.808709"
                                 z3="10.020581"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.430326"
                                 y3="5.389762"
                                 z3="11.652238"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.536862"
                                 y3="10.293206"
                                 z3="13.441233"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.870159"
                                 y3="8.068513"
                                 z3="15.05345"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.381725"
                                 y3="10.791958"
                                 z3="15.841327"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.471651"
                                 y3="3.381765"
                                 z3="11.195639"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.507627"
                                 y3="1.120054"
                                 z3="11.351099"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.69891"
                                 y3="1.664492"
                                 z3="15.613468"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.955076"
                                 y3="4.660354"
                                 z3="14.656798"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.155316"
                                 y3="6.834636"
                                 z3="16.158553"/>
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                                 x3="1.674439"
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                                 y3="4.61833"
                                 z3="12.878411"/>
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                                 y3="0.628935"
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                                 x3="0.281818"
                                 y3="2.315697"
                                 z3="16.167765"/>
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                                 x3="4.47162"
                                 y3="5.404237"
                                 z3="15.16912"/>
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                                 x3="3.967884"
                                 y3="7.495773"
                                 z3="17.0969"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.944369"
                                 y3="3.009699"
                                 z3="15.314797"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.358075"
                                 y3="6.230974"
                                 z3="17.132788"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.475734"
                                 y3="0.044362"
                                 z3="12.826148"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.870478"
                                 y3="-1.447053"
                                 z3="12.40245"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="3.988581"
                                 y3="-0.132599"
                                 z3="13.470363"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.347539"
                                 y3="0.803735"
                                 z3="14.054251"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.178987"
                                 y3="9.763513"
                                 z3="12.033496"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.530022"
                                 y3="9.53617"
                                 z3="12.047707"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.518866"
                                 y3="11.229181"
                                 z3="11.328149"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.747633"
                                 y3="9.765826"
                                 z3="13.777581"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.541131"
                                 y3="7.745306"
                                 z3="9.528492"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.079411"
                                 y3="8.276306"
                                 z3="9.187295"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.9774"
                                 y3="8.425869"
                                 z3="11.11322"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.512278"
                                 y3="8.2200"
                                 z3="8.310158"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.463425"
                                 y3="4.117163"
                                 z3="12.32867"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95901900</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00196329</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">0.00049654</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">0.00196329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049654</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05986754</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">0.02021277</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="V"
                                 id="a1"
                                 x3="3.79614"
                                 y3="1.871602"
                                 z3="10.317693"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.53609"
                                 y3="4.678038"
                                 z3="10.422201"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.417994"
                                 y3="9.781833"
                                 z3="14.550741"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.491646"
                                 y3="5.918572"
                                 z3="9.590782"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.551314"
                                 y3="3.988005"
                                 z3="9.303623"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.077367"
                                 y3="2.316709"
                                 z3="8.888407"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.018443"
                                 y3="0.797676"
                                 z3="10.008002"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.432148"
                                 y3="5.366795"
                                 z3="11.62787"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.567516"
                                 y3="10.296156"
                                 z3="13.471761"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.871758"
                                 y3="8.075284"
                                 z3="15.075328"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.401993"
                                 y3="10.799827"
                                 z3="15.866179"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.46075"
                                 y3="3.370276"
                                 z3="11.178535"/>
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                                 id="a13"
                                 x3="2.521384"
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                                 id="a14"
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                                 x3="2.928425"
                                 y3="3.025842"
                                 z3="15.300517"/>
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                                 id="a24"
                                 x3="6.319365"
                                 y3="6.210824"
                                 z3="17.138489"/>
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                                 id="a25"
                                 x3="2.509072"
                                 y3="0.030988"
                                 z3="12.845484"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.930345"
                                 y3="-1.47393"
                                 z3="12.43356"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.025314"
                                 y3="-0.113301"
                                 z3="13.4908"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.367392"
                                 y3="0.780096"
                                 z3="14.065982"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.201804"
                                 y3="9.778155"
                                 z3="12.04505"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.551116"
                                 y3="9.563058"
                                 z3="12.06694"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.551939"
                                 y3="11.230727"
                                 z3="11.319235"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.772475"
                                 y3="9.798296"
                                 z3="13.788819"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.526316"
                                 y3="7.747483"
                                 z3="9.544131"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.060649"
                                 y3="8.27823"
                                 z3="9.18555"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="3.986205"
                                 y3="8.419426"
                                 z3="11.141979"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.481047"
                                 y3="8.235282"
                                 z3="8.345777"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.457015"
                                 y3="4.110944"
                                 z3="12.30281"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7961,1.8716,10.3177;5.5361,4.678,10.4222;5.418,9.7818,14.5507;4.4916,5.9186,9.5908;6.5513,3.988,9.3036;3.0774,2.3167,8.8884;5.0184,.7977,10.008;6.4321,5.3668,11.6279;6.5675,10.2962,13.4718;5.8718,8.0753,15.0753;5.402,10.7998,15.8662;4.4607,3.3703,11.1785;2.5214,1.0954,11.3612;1.6956,1.674,15.6122;2.9407,4.6702,14.6281;5.1336,6.8329,16.1555;1.6573,5.5059,15.173;2.7663,4.6123,12.8487;2.315,.6655,16.7722;.2671,2.3197,16.1432;4.4542,5.4171,15.1427;3.9383,7.4915,17.0859;2.9284,3.0258,15.3005;6.3194,6.2108,17.1385;2.5091,.031,12.8455;1.9303,-1.4739,12.4336;4.0253,-.1133,13.4908;1.3674,.7801,14.066;3.2018,9.7782,12.045;1.5511,9.5631,12.0669;3.5519,11.2307,11.3192;3.7725,9.7983,13.7888;4.5263,7.7475,9.5441;6.0606,8.2782,9.1855;3.9862,8.4194,11.142;3.481,8.2353,8.3458;3.457,4.1109,12.3028;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95946874</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00221976</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">0.00057312</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">0.00221976</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057312</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07414861</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">0.02395243</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="V"
                                 id="a1"
                                 x3="3.779577"
                                 y3="1.862213"
                                 z3="10.308702"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.532398"
                                 y3="4.664462"
                                 z3="10.406085"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.438917"
                                 y3="9.796029"
                                 z3="14.56519"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.497764"
                                 y3="5.922881"
                                 z3="9.588428"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.529987"
                                 y3="3.970559"
                                 z3="9.275219"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.031302"
                                 y3="2.302333"
                                 z3="8.89276"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.003423"
                                 y3="0.796704"
                                 z3="9.977689"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.444094"
                                 y3="5.334079"
                                 z3="11.611686"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.593083"
                                 y3="10.30161"
                                 z3="13.487116"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.877861"
                                 y3="8.086357"
                                 z3="15.093648"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.429715"
                                 y3="10.812511"
                                 z3="15.882054"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.444746"
                                 y3="3.365783"
                                 z3="11.160159"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.530832"
                                 y3="1.078516"
                                 z3="11.376245"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.697079"
                                 y3="1.687951"
                                 z3="15.615953"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.915776"
                                 y3="4.682955"
                                 z3="14.592119"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.110919"
                                 y3="6.829439"
                                 z3="16.136793"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.631189"
                                 y3="5.517957"
                                 z3="15.134687"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.732203"
                                 y3="4.602801"
                                 z3="12.814665"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.318502"
                                 y3="0.716857"
                                 z3="16.806749"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.256774"
                                 y3="2.330275"
                                 z3="16.118038"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.42919"
                                 y3="5.443396"
                                 z3="15.085224"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.912283"
                                 y3="7.483719"
                                 z3="17.066098"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.914429"
                                 y3="3.04475"
                                 z3="15.277564"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.276835"
                                 y3="6.173231"
                                 z3="17.12084"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.547791"
                                 y3="0.025335"
                                 z3="12.868317"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.004494"
                                 y3="-1.495066"
                                 z3="12.465648"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.069803"
                                 y3="-0.078564"
                                 z3="13.508437"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.391961"
                                 y3="0.74786"
                                 z3="14.091425"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.212985"
                                 y3="9.771388"
                                 z3="12.063933"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.564587"
                                 y3="9.543055"
                                 z3="12.100822"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.546556"
                                 y3="11.212195"
                                 z3="11.307876"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.794736"
                                 y3="9.828745"
                                 z3="13.80341"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.535084"
                                 y3="7.752683"
                                 z3="9.573489"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.067638"
                                 y3="8.286725"
                                 z3="9.213393"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.006133"
                                 y3="8.399285"
                                 z3="11.187152"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.483202"
                                 y3="8.262279"
                                 z3="8.390554"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.427383"
                                 y3="4.104202"
                                 z3="12.270984"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7796,1.8622,10.3087;5.5324,4.6645,10.4061;5.4389,9.796,14.5652;4.4978,5.9229,9.5884;6.53,3.9706,9.2752;3.0313,2.3023,8.8928;5.0034,.7967,9.9777;6.4441,5.3341,11.6117;6.5931,10.3016,13.4871;5.8779,8.0864,15.0936;5.4297,10.8125,15.8821;4.4447,3.3658,11.1602;2.5308,1.0785,11.3762;1.6971,1.688,15.616;2.9158,4.683,14.5921;5.1109,6.8294,16.1368;1.6312,5.518,15.1347;2.7322,4.6028,12.8147;2.3185,.7169,16.8067;.2568,2.3303,16.118;4.4292,5.4434,15.0852;3.9123,7.4837,17.0661;2.9144,3.0448,15.2776;6.2768,6.1732,17.1208;2.5478,.0253,12.8683;2.0045,-1.4951,12.4656;4.0698,-.0786,13.5084;1.392,.7479,14.0914;3.213,9.7714,12.0639;1.5646,9.5431,12.1008;3.5466,11.2122,11.3079;3.7947,9.8287,13.8034;4.5351,7.7527,9.5735;6.0676,8.2867,9.2134;4.0061,8.3993,11.1872;3.4832,8.2623,8.3906;3.4274,4.1042,12.271;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95896673</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00150298</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">0.00052697</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">0.00150298</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052697</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03338965</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">0.01315574</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="V"
                                 id="a1"
                                 x3="3.766203"
                                 y3="1.861783"
                                 z3="10.304374"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.535599"
                                 y3="4.654702"
                                 z3="10.396841"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.448795"
                                 y3="9.804341"
                                 z3="14.571543"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.505278"
                                 y3="5.923765"
                                 z3="9.590158"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.518674"
                                 y3="3.956887"
                                 z3="9.255997"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.999071"
                                 y3="2.304968"
                                 z3="8.899405"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.98548"
                                 y3="0.796841"
                                 z3="9.955075"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.461323"
                                 y3="5.312594"
                                 z3="11.598564"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.606784"
                                 y3="10.302386"
                                 z3="13.493958"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.876409"
                                 y3="8.092882"
                                 z3="15.103623"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.444595"
                                 y3="10.821449"
                                 z3="15.88807"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.439787"
                                 y3="3.36373"
                                 z3="11.151832"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.532097"
                                 y3="1.076399"
                                 z3="11.386742"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.705758"
                                 y3="1.689531"
                                 z3="15.622036"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.899954"
                                 y3="4.688667"
                                 z3="14.574364"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.090927"
                                 y3="6.832679"
                                 z3="16.128629"/>
                           <atom elementType="O"
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                                 x3="1.611665"
                                 y3="5.51931"
                                 z3="15.114982"/>
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                                 x3="2.713855"
                                 y3="4.596427"
                                 z3="12.797768"/>
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                                 x3="2.336842"
                                 y3="0.736847"
                                 z3="16.822705"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.259334"
                                 y3="2.322931"
                                 z3="16.117704"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.410464"
                                 y3="5.459823"
                                 z3="15.058578"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.888373"
                                 y3="7.487748"
                                 z3="17.052445"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.909472"
                                 y3="3.054059"
                                 z3="15.268111"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.243445"
                                 y3="6.160903"
                                 z3="17.117908"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.565822"
                                 y3="0.022238"
                                 z3="12.877561"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.036428"
                                 y3="-1.502995"
                                 z3="12.474914"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.091863"
                                 y3="-0.06764"
                                 z3="13.510473"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.408527"
                                 y3="0.729941"
                                 z3="14.107833"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.221421"
                                 y3="9.769206"
                                 z3="12.0715"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.573433"
                                 y3="9.539225"
                                 z3="12.112133"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.552575"
                                 y3="11.20182"
                                 z3="11.298823"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.805701"
                                 y3="9.847065"
                                 z3="13.809298"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.542301"
                                 y3="7.753708"
                                 z3="9.591053"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.073704"
                                 y3="8.290656"
                                 z3="9.230552"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.017901"
                                 y3="8.387788"
                                 z3="11.211818"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.487093"
                                 y3="8.272458"
                                 z3="8.415191"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.414275"
                                 y3="4.102369"
                                 z3="12.256583"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7662,1.8618,10.3044;5.5356,4.6547,10.3968;5.4488,9.8043,14.5715;4.5053,5.9238,9.5902;6.5187,3.9569,9.256;2.9991,2.305,8.8994;4.9855,.7968,9.9551;6.4613,5.3126,11.5986;6.6068,10.3024,13.494;5.8764,8.0929,15.1036;5.4446,10.8214,15.8881;4.4398,3.3637,11.1518;2.5321,1.0764,11.3867;1.7058,1.6895,15.622;2.9,4.6887,14.5744;5.0909,6.8327,16.1286;1.6117,5.5193,15.115;2.7139,4.5964,12.7978;2.3368,.7368,16.8227;.2593,2.3229,16.1177;4.4105,5.4598,15.0586;3.8884,7.4877,17.0524;2.9095,3.0541,15.2681;6.2434,6.1609,17.1179;2.5658,.0222,12.8776;2.0364,-1.503,12.4749;4.0919,-.0676,13.5105;1.4085,.7299,14.1078;3.2214,9.7692,12.0715;1.5734,9.5392,12.1121;3.5526,11.2018,11.2988;3.8057,9.8471,13.8093;4.5423,7.7537,9.5911;6.0737,8.2907,9.2306;4.0179,8.3878,11.2118;3.4871,8.2725,8.4152;3.4143,4.1024,12.2566;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95886701</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00166607</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">0.00057046</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">0.00166607</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00057046</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05718390</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">0.01854889</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="V"
                                 id="a1"
                                 x3="3.742847"
                                 y3="1.871641"
                                 z3="10.30313"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.550895"
                                 y3="4.64041"
                                 z3="10.400756"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.458806"
                                 y3="9.814059"
                                 z3="14.570003"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.52543"
                                 y3="5.922076"
                                 z3="9.608136"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.518351"
                                 y3="3.937603"
                                 z3="9.24961"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.954816"
                                 y3="2.333765"
                                 z3="8.916026"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.94662"
                                 y3="0.799533"
                                 z3="9.923074"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.491653"
                                 y3="5.28179"
                                 z3="11.599502"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.621934"
                                 y3="10.299525"
                                 z3="13.49226"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.866875"
                                 y3="8.099481"
                                 z3="15.106194"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.464213"
                                 y3="10.832486"
                                 z3="15.885685"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.440096"
                                 y3="3.361139"
                                 z3="11.154118"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.521212"
                                 y3="1.087725"
                                 z3="11.399864"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.730758"
                                 y3="1.676801"
                                 z3="15.633439"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.879109"
                                 y3="4.690846"
                                 z3="14.556073"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.057909"
                                 y3="6.842553"
                                 z3="16.115102"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.584184"
                                 y3="5.511167"
                                 z3="15.098508"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.689621"
                                 y3="4.589399"
                                 z3="12.780947"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.394025"
                                 y3="0.736887"
                                 z3="16.82692"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.282519"
                                 y3="2.288736"
                                 z3="16.149866"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.384067"
                                 y3="5.477718"
                                 z3="15.02939"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.846436"
                                 y3="7.503584"
                                 z3="17.023236"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.908853"
                                 y3="3.059156"
                                 z3="15.257442"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.19082"
                                 y3="6.160237"
                                 z3="17.119837"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.576147"
                                 y3="0.020274"
                                 z3="12.879939"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.059224"
                                 y3="-1.506579"
                                 z3="12.468019"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.108548"
                                 y3="-0.060265"
                                 z3="13.498877"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.423205"
                                 y3="0.706362"
                                 z3="14.127647"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.233308"
                                 y3="9.774191"
                                 z3="12.072634"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.584096"
                                 y3="9.551997"
                                 z3="12.108059"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.574293"
                                 y3="11.19499"
                                 z3="11.28192"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.815239"
                                 y3="9.870724"
                                 z3="13.810017"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.553964"
                                 y3="7.751514"
                                 z3="9.61536"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.081148"
                                 y3="8.298064"
                                 z3="9.251347"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.031705"
                                 y3="8.376344"
                                 z3="11.241194"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.491794"
                                 y3="8.268637"
                                 z3="8.444831"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.396511"
                                 y3="4.10292"
                                 z3="12.240185"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95885847</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00179685</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">0.00058734</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">0.00179685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058734</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08376718</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">0.02202608</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="V"
                                 id="a1"
                                 x3="3.726554"
                                 y3="1.893188"
                                 z3="10.320227"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.580634"
                                 y3="4.634826"
                                 z3="10.418658"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.459095"
                                 y3="9.818893"
                                 z3="14.554958"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.559542"
                                 y3="5.92286"
                                 z3="9.635296"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.539534"
                                 y3="3.922229"
                                 z3="9.265095"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.939894"
                                 y3="2.373637"
                                 z3="8.938925"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.912714"
                                 y3="0.806033"
                                 z3="9.927509"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.530068"
                                 y3="5.271779"
                                 z3="11.612575"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.616061"
                                 y3="10.303006"
                                 z3="13.469955"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.862122"
                                 y3="8.101916"
                                 z3="15.085905"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.478144"
                                 y3="10.834911"
                                 z3="15.872219"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.451964"
                                 y3="3.370786"
                                 z3="11.170677"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.496715"
                                 y3="1.117803"
                                 z3="11.414348"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.765872"
                                 y3="1.657417"
                                 z3="15.644798"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.862861"
                                 y3="4.689603"
                                 z3="14.539939"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.033803"
                                 y3="6.851578"
                                 z3="16.085053"/>
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                                 y3="5.493774"
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                                 x3="2.657948"
                                 y3="4.587882"
                                 z3="12.770572"/>
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                                 y3="0.713726"
                                 z3="16.80701"/>
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                                 y3="2.249223"
                                 z3="16.216777"/>
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                                 id="a21"
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                                 y3="5.4904"
                                 z3="14.990739"/>
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                                 id="a22"
                                 x3="3.813855"
                                 y3="7.520164"
                                 z3="16.976012"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.918092"
                                 y3="3.055213"
                                 z3="15.23908"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.149158"
                                 y3="6.164947"
                                 z3="17.107293"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.554139"
                                 y3="0.024056"
                                 z3="12.873508"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.026187"
                                 y3="-1.493342"
                                 z3="12.440187"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.090168"
                                 y3="-0.076747"
                                 z3="13.479471"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.41385"
                                 y3="0.694778"
                                 z3="14.143637"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.231851"
                                 y3="9.766395"
                                 z3="12.073586"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.582202"
                                 y3="9.545422"
                                 z3="12.097365"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.578931"
                                 y3="11.181652"
                                 z3="11.273598"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.806286"
                                 y3="9.878256"
                                 z3="13.811815"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.574044"
                                 y3="7.750602"
                                 z3="9.639457"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.098262"
                                 y3="8.312214"
                                 z3="9.284881"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.040883"
                                 y3="8.36177"
                                 z3="11.266378"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.513011"
                                 y3="8.258429"
                                 z3="8.462645"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.375993"
                                 y3="4.11821"
                                 z3="12.226655"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95861856</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00401208</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">0.00079224</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">0.00401208</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00079224</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06629218</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">0.01799442</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="V"
                                 id="a1"
                                 x3="3.711744"
                                 y3="1.89055"
                                 z3="10.318516"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.581335"
                                 y3="4.625429"
                                 z3="10.411702"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.477009"
                                 y3="9.826955"
                                 z3="14.561775"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.561066"
                                 y3="5.923897"
                                 z3="9.645198"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.524494"
                                 y3="3.914585"
                                 z3="9.244197"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.908564"
                                 y3="2.376388"
                                 z3="8.948551"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.890388"
                                 y3="0.801856"
                                 z3="9.90803"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.547079"
                                 y3="5.247363"
                                 z3="11.600727"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.640354"
                                 y3="10.291432"
                                 z3="13.475009"/>
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                                 id="a10"
                                 x3="5.855624"
                                 y3="8.106092"
                                 z3="15.097577"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.511226"
                                 y3="10.845254"
                                 z3="15.876874"/>
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                                 id="a12"
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                                 y3="3.364153"
                                 z3="11.164668"/>
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                                 id="a13"
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                                 y3="1.116668"
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                                 id="a24"
                                 x3="6.082866"
                                 y3="6.165953"
                                 z3="17.122965"/>
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                                 id="a25"
                                 x3="2.571269"
                                 y3="0.016316"
                                 z3="12.881345"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.053147"
                                 y3="-1.503684"
                                 z3="12.445279"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.111485"
                                 y3="-0.073916"
                                 z3="13.478535"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.4328"
                                 y3="0.674133"
                                 z3="14.159458"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.251562"
                                 y3="9.777262"
                                 z3="12.080659"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.599931"
                                 y3="9.571105"
                                 z3="12.106539"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.612463"
                                 y3="11.177461"
                                 z3="11.261012"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.825792"
                                 y3="9.909634"
                                 z3="13.817712"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.569536"
                                 y3="7.751496"
                                 z3="9.661148"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.088702"
                                 y3="8.319347"
                                 z3="9.294883"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.050782"
                                 y3="8.353766"
                                 z3="11.296549"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.495527"
                                 y3="8.262607"
                                 z3="8.49779"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.378725"
                                 y3="4.109798"
                                 z3="12.212314"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7117,1.8905,10.3185;5.5813,4.6254,10.4117;5.477,9.827,14.5618;4.5611,5.9239,9.6452;6.5245,3.9146,9.2442;2.9086,2.3764,8.9486;4.8904,.8019,9.908;6.5471,5.2474,11.6007;6.6404,10.2914,13.475;5.8556,8.1061,15.0976;5.5112,10.8453,15.8769;4.4502,3.3642,11.1647;2.4952,1.1167,11.4279;1.7843,1.6523,15.651;2.8482,4.6897,14.5173;4.9955,6.8614,16.0771;1.5421,5.4862,15.0702;2.6506,4.5729,12.7487;2.5155,.7266,16.8156;.3448,2.2304,16.2279;4.3441,5.5072,14.9661;3.7608,7.5385,16.9408;2.9164,3.0604,15.2276;6.0829,6.166,17.123;2.5713,.0163,12.8813;2.0531,-1.5037,12.4453;4.1115,-.0739,13.4785;1.4328,.6741,14.1595;3.2516,9.7773,12.0807;1.5999,9.5711,12.1065;3.6125,11.1775,11.261;3.8258,9.9096,13.8177;4.5695,7.7515,9.6611;6.0887,8.3193,9.2949;4.0508,8.3538,11.2965;3.4955,8.2626,8.4978;3.3787,4.1098,12.2123;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95867119</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00327508</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">0.00072612</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">0.00327508</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00072612</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01161279</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">0.00379982</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.70926"
                                 y3="1.886856"
                                 z3="10.317884"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.581178"
                                 y3="4.623095"
                                 z3="10.407129"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.475073"
                                 y3="9.827686"
                                 z3="14.567634"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.563732"
                                 y3="5.92442"
                                 z3="9.642949"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.522831"
                                 y3="3.912548"
                                 z3="9.238155"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.904466"
                                 y3="2.369281"
                                 z3="8.947688"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.887658"
                                 y3="0.797295"
                                 z3="9.90932"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.548668"
                                 y3="5.242125"
                                 z3="11.596432"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.639101"
                                 y3="10.296224"
                                 z3="13.483305"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.856117"
                                 y3="8.106011"
                                 z3="15.098144"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.506759"
                                 y3="10.842685"
                                 z3="15.885285"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.449673"
                                 y3="3.362007"
                                 z3="11.15949"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.493601"
                                 y3="1.117098"
                                 z3="11.431621"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.789542"
                                 y3="1.654155"
                                 z3="15.651756"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.847684"
                                 y3="4.692151"
                                 z3="14.511449"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="4.991637"
                                 y3="6.863246"
                                 z3="16.075831"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.540342"
                                 y3="5.487863"
                                 z3="15.062511"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.652098"
                                 y3="4.574209"
                                 z3="12.741907"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.527137"
                                 y3="0.730634"
                                 z3="16.813945"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.351045"
                                 y3="2.229775"
                                 z3="16.233889"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.341801"
                                 y3="5.512619"
                                 z3="14.959639"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.755228"
                                 y3="7.541626"
                                 z3="16.935663"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.91752"
                                 y3="3.06465"
                                 z3="15.225342"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.074601"
                                 y3="6.165331"
                                 z3="17.124801"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.571056"
                                 y3="0.014787"
                                 z3="12.883697"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.050006"
                                 y3="-1.50423"
                                 z3="12.447788"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.111719"
                                 y3="-0.077357"
                                 z3="13.479589"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.434501"
                                 y3="0.674132"
                                 z3="14.162643"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.255649"
                                 y3="9.776489"
                                 z3="12.082177"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.603088"
                                 y3="9.576679"
                                 z3="12.104472"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.623807"
                                 y3="11.173966"
                                 z3="11.261538"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.824781"
                                 y3="9.911545"
                                 z3="13.820939"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.568593"
                                 y3="7.752064"
                                 z3="9.663585"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.086578"
                                 y3="8.32357"
                                 z3="9.298193"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.050019"
                                 y3="8.348829"
                                 z3="11.300864"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.493222"
                                 y3="8.264584"
                                 z3="8.50227"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.381455"
                                 y3="4.108847"
                                 z3="12.209624"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7093,1.8869,10.3179;5.5812,4.6231,10.4071;5.4751,9.8277,14.5676;4.5637,5.9244,9.6429;6.5228,3.9125,9.2382;2.9045,2.3693,8.9477;4.8877,.7973,9.9093;6.5487,5.2421,11.5964;6.6391,10.2962,13.4833;5.8561,8.106,15.0981;5.5068,10.8427,15.8853;4.4497,3.362,11.1595;2.4936,1.1171,11.4316;1.7895,1.6542,15.6518;2.8477,4.6922,14.5114;4.9916,6.8632,16.0758;1.5403,5.4879,15.0625;2.6521,4.5742,12.7419;2.5271,.7306,16.8139;.351,2.2298,16.2339;4.3418,5.5126,14.9596;3.7552,7.5416,16.9357;2.9175,3.0646,15.2253;6.0746,6.1653,17.1248;2.5711,.0148,12.8837;2.05,-1.5042,12.4478;4.1117,-.0774,13.4796;1.4345,.6741,14.1626;3.2556,9.7765,12.0822;1.6031,9.5767,12.1045;3.6238,11.174,11.2615;3.8248,9.9115,13.8209;4.5686,7.7521,9.6636;6.0866,8.3236,9.2982;4.05,8.3488,11.3009;3.4932,8.2646,8.5023;3.3815,4.1088,12.2096;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95864458</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00230763</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">0.00061832</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">0.00230763</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00061832</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05947909</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">0.01815376</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">
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                                 y3="1.868491"
                                 z3="10.309875"/>
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                                 y3="4.617738"
                                 z3="10.385991"/>
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                                 x3="5.44779"
                                 y3="9.829585"
                                 z3="14.590682"/>
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                                 z3="9.618614"/>
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                                 x3="6.116934"
                                 y3="6.165511"
                                 z3="17.123711"/>
                           <atom elementType="V"
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                                 x3="2.550723"
                                 y3="0.023063"
                                 z3="12.883334"/>
                           <atom elementType="O"
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                                 x3="2.009567"
                                 y3="-1.491627"
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                                 id="a27"
                                 x3="4.088921"
                                 y3="-0.083376"
                                 z3="13.483147"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.419141"
                                 y3="0.703193"
                                 z3="14.155264"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.247019"
                                 y3="9.755132"
                                 z3="12.085764"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.594986"
                                 y3="9.546952"
                                 z3="12.105054"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.607068"
                                 y3="11.160165"
                                 z3="11.276615"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.801524"
                                 y3="9.88637"
                                 z3="13.83062"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.571112"
                                 y3="7.751035"
                                 z3="9.650634"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.090854"
                                 y3="8.325409"
                                 z3="9.298027"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.039189"
                                 y3="8.336423"
                                 z3="11.286453"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.502895"
                                 y3="8.27037"
                                 z3="8.486221"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.403495"
                                 y3="4.107565"
                                 z3="12.21638"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.7155,1.8685,10.3099;5.5769,4.6177,10.386;5.4478,9.8296,14.5907;4.5688,5.9226,9.6186;6.5216,3.9078,9.219;2.9274,2.3311,8.9233;4.9,.7747,9.9322;6.5421,5.2331,11.5792;6.6072,10.335,13.5181;5.8701,8.112,15.1025;5.4473,10.8333,15.9174;4.4499,3.3531,11.1385;2.4862,1.1174,11.4233;1.7856,1.6757,15.646;2.8709,4.7029,14.5145;5.0212,6.8636,16.088;1.5652,5.5052,15.058;2.6814,4.5916,12.7405;2.5144,.7406,16.8038;.3541,2.2662,16.2315;4.3659,5.5192,14.9683;3.7907,7.5339,16.962;2.9277,3.0766,15.2296;6.1169,6.1655,17.1237;2.5507,.0231,12.8833;2.0096,-1.4916,12.4568;4.0889,-.0834,13.4831;1.4191,.7032,14.1553;3.247,9.7551,12.0858;1.595,9.547,12.1051;3.6071,11.1602,11.2766;3.8015,9.8864,13.8306;4.5711,7.751,9.6506;6.0909,8.3254,9.298;4.0392,8.3364,11.2865;3.5029,8.2704,8.4862;3.4035,4.1076,12.2164;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">49</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95866866</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00117082</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">0.00039217</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">0.00117082</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00039217</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05267740</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">0.01547154</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="3.694605"
                                 y3="1.869883"
                                 z3="10.308574"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.581825"
                                 y3="4.606264"
                                 z3="10.386289"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.441764"
                                 y3="9.841304"
                                 z3="14.598457"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.590488"
                                 y3="5.924271"
                                 z3="9.620906"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.520819"
                                 y3="3.890136"
                                 z3="9.218654"/>
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                                 id="a6"
                                 x3="2.892756"
                                 y3="2.336184"
                                 z3="8.93103"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.871515"
                                 y3="0.772983"
                                 z3="9.917416"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.550986"
                                 y3="5.207576"
                                 z3="11.583926"/>
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                                 id="a9"
                                 x3="6.600762"
                                 y3="10.355488"
                                 z3="13.529542"/>
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                                 id="a10"
                                 x3="5.868133"
                                 y3="8.121653"
                                 z3="15.1003"/>
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                                 id="a11"
                                 x3="5.437654"
                                 y3="10.837061"
                                 z3="15.931111"/>
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                                 id="a12"
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                                 y3="3.351275"
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                                 id="a13"
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                                 y3="1.122479"
                                 z3="11.435328"/>
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                                 y3="1.678644"
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                                 x3="2.859188"
                                 y3="4.708834"
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                                 y3="6.867688"
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                                 y3="4.587177"
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                                 y3="3.085907"
                                 z3="15.214114"/>
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                                 id="a24"
                                 x3="6.091541"
                                 y3="6.15368"
                                 z3="17.103983"/>
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                                 id="a25"
                                 x3="2.552109"
                                 y3="0.019092"
                                 z3="12.888049"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="2.004599"
                                 y3="-1.492456"
                                 z3="12.458851"/>
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                                 id="a27"
                                 x3="4.09567"
                                 y3="-0.091816"
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                                 id="a28"
                                 x3="1.433992"
                                 y3="0.695332"
                                 z3="14.173789"/>
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                                 id="a29"
                                 x3="3.250391"
                                 y3="9.747825"
                                 z3="12.090005"/>
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                                 id="a30"
                                 x3="1.598654"
                                 y3="9.538173"
                                 z3="12.104189"/>
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                                 id="a31"
                                 x3="3.613703"
                                 y3="11.145336"
                                 z3="11.269528"/>
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                                 id="a32"
                                 x3="3.796392"
                                 y3="9.898115"
                                 z3="13.836294"/>
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                                 id="a33"
                                 x3="4.593333"
                                 y3="7.752533"
                                 z3="9.670478"/>
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                                 id="a34"
                                 x3="6.116801"
                                 y3="8.328401"
                                 z3="9.337094"/>
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                                 id="a35"
                                 x3="4.04789"
                                 y3="8.32246"
                                 z3="11.307375"/>
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                                 id="a36"
                                 x3="3.536134"
                                 y3="8.283865"
                                 z3="8.501599"/>
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                                 id="a37"
                                 x3="3.381134"
                                 y3="4.108521"
                                 z3="12.196417"/>
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                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95875385</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00133329</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">0.00040331</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">0.00133329</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00040331</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02973752</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">0.01169973</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="V"
                                 id="a1"
                                 x3="3.693293"
                                 y3="1.877984"
                                 z3="10.310951"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.586011"
                                 y3="4.607316"
                                 z3="10.391364"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.426655"
                                 y3="9.843134"
                                 z3="14.593802"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.598953"
                                 y3="5.924016"
                                 z3="9.617164"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.528172"
                                 y3="3.884594"
                                 z3="9.230306"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.901692"
                                 y3="2.348655"
                                 z3="8.928942"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.867173"
                                 y3="0.775972"
                                 z3="9.924701"/>
                           <atom elementType="O"
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                                 x3="6.551662"
                                 y3="5.212091"
                                 z3="11.589837"/>
                           <atom elementType="O"
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                                 x3="6.579731"
                                 y3="10.370868"
                                 z3="13.525094"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.872676"
                                 y3="8.127033"
                                 z3="15.093571"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.411564"
                                 y3="10.837693"
                                 z3="15.927248"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.440509"
                                 y3="3.356363"
                                 z3="11.139692"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.464276"
                                 y3="1.133128"
                                 z3="11.428576"/>
                           <atom elementType="V"
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                                 x3="1.814573"
                                 y3="1.675542"
                                 z3="15.655223"/>
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                                 id="a15"
                                 x3="2.873529"
                                 y3="4.701893"
                                 z3="14.506921"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.022492"
                                 y3="6.870036"
                                 z3="16.07018"/>
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                                 y3="5.533896"
                                 z3="14.943778"/>
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                                 x3="3.794298"
                                 y3="7.535152"
                                 z3="16.951601"/>
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                                 id="a23"
                                 x3="2.949272"
                                 y3="3.075258"
                                 z3="15.219758"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.119774"
                                 y3="6.164464"
                                 z3="17.099043"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.531793"
                                 y3="0.027809"
                                 z3="12.880329"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.974862"
                                 y3="-1.479311"
                                 z3="12.447497"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.074095"
                                 y3="-0.095243"
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                           <atom elementType="O"
                                 id="a28"
                                 x3="1.4173"
                                 y3="0.709335"
                                 z3="14.167061"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.235738"
                                 y3="9.738595"
                                 z3="12.08489"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.585885"
                                 y3="9.514913"
                                 z3="12.096687"/>
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                                 id="a31"
                                 x3="3.587536"
                                 y3="11.145185"
                                 z3="11.274449"/>
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                                 id="a32"
                                 x3="3.77998"
                                 y3="9.880007"
                                 z3="13.832645"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.607323"
                                 y3="7.752596"
                                 z3="9.660534"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.135879"
                                 y3="8.323116"
                                 z3="9.341747"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.044903"
                                 y3="8.326181"
                                 z3="11.29027"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.563692"
                                 y3="8.282869"
                                 z3="8.478698"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.389669"
                                 y3="4.107977"
                                 z3="12.205515"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95875228</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00099692</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">0.00029781</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">0.00099692</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00029781</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06307176</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">0.01605118</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="V"
                                 id="a1"
                                 x3="3.676493"
                                 y3="1.885726"
                                 z3="10.305449"/>
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                                 id="a2"
                                 x3="5.586264"
                                 y3="4.602547"
                                 z3="10.393345"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.400135"
                                 y3="9.847738"
                                 z3="14.595949"/>
                           <atom elementType="O"
                                 id="a4"
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                                 y3="5.925568"
                                 z3="9.602004"/>
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                                 id="a5"
                                 x3="6.534369"
                                 y3="3.867904"
                                 z3="9.244801"/>
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                                 id="a6"
                                 x3="2.883329"
                                 y3="2.360576"
                                 z3="8.925564"/>
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                                 id="a7"
                                 x3="4.845988"
                                 y3="0.780308"
                                 z3="9.915533"/>
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                                 id="a8"
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                                 y3="5.205192"
                                 z3="11.599105"/>
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                                 id="a9"
                                 x3="6.549234"
                                 y3="10.396493"
                                 z3="13.533249"/>
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                                 id="a10"
                                 x3="5.872246"
                                 y3="8.134768"
                                 z3="15.085916"/>
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                                 id="a11"
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                                 y3="10.836579"
                                 z3="15.932969"/>
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                                 id="a12"
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                                 x3="6.154952"
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                                 x3="2.517994"
                                 y3="0.035863"
                                 z3="12.876036"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.9530"
                                 y3="-1.469005"
                                 z3="12.446201"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.062666"
                                 y3="-0.093216"
                                 z3="13.454398"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.413853"
                                 y3="0.724428"
                                 z3="14.167886"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.220122"
                                 y3="9.723698"
                                 z3="12.076442"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.573687"
                                 y3="9.478304"
                                 z3="12.08254"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.556302"
                                 y3="11.140654"
                                 z3="11.27741"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.757015"
                                 y3="9.856942"
                                 z3="13.827421"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.641352"
                                 y3="7.754822"
                                 z3="9.651687"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.180557"
                                 y3="8.314457"
                                 z3="9.367086"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.047897"
                                 y3="8.327128"
                                 z3="11.271053"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.626763"
                                 y3="8.296361"
                                 z3="8.449893"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.382386"
                                 y3="4.110394"
                                 z3="12.20918"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6765,1.8857,10.3054;5.5863,4.6025,10.3933;5.4001,9.8477,14.5959;4.6198,5.9256,9.602;6.5344,3.8679,9.2448;2.8833,2.3606,8.9256;4.846,.7803,9.9155;6.5439,5.2052,11.5991;6.5492,10.3965,13.5332;5.8722,8.1348,15.0859;5.3645,10.8366,15.933;4.4267,3.361,11.137;2.4486,1.1413,11.4241;1.8254,1.6773,15.6614;2.8828,4.7009,14.517;5.0404,6.8699,16.071;1.5773,5.4894,15.0812;2.6648,4.5856,12.7479;2.5752,.7262,16.7927;.4129,2.2706,16.2877;4.3755,5.5342,14.9497;3.8215,7.5272,16.971;2.9653,3.0728,15.225;6.155,6.1667,17.0823;2.518,.0359,12.876;1.953,-1.469,12.4462;4.0627,-.0932,13.4544;1.4139,.7244,14.1679;3.2201,9.7237,12.0764;1.5737,9.4783,12.0825;3.5563,11.1407,11.2774;3.757,9.8569,13.8274;4.6414,7.7548,9.6517;6.1806,8.3145,9.3671;4.0479,8.3271,11.2711;3.6268,8.2964,8.4499;3.3824,4.1104,12.2092;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95887952</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00097295</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">0.00025199</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">0.00097295</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025199</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04557590</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">0.01249509</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="V"
                                 id="a1"
                                 x3="3.659797"
                                 y3="1.895173"
                                 z3="10.301045"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.588901"
                                 y3="4.597082"
                                 z3="10.392304"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.380552"
                                 y3="9.848603"
                                 z3="14.597445"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.637202"
                                 y3="5.925668"
                                 z3="9.591081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.537384"
                                 y3="3.852172"
                                 z3="9.250606"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.863489"
                                 y3="2.37826"
                                 z3="8.925657"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.823723"
                                 y3="0.786927"
                                 z3="9.902337"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.544388"
                                 y3="5.196055"
                                 z3="11.601279"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.528886"
                                 y3="10.410457"
                                 z3="13.540742"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.870628"
                                 y3="8.140219"
                                 z3="15.088315"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.326875"
                                 y3="10.837397"
                                 z3="15.933777"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.417604"
                                 y3="3.365384"
                                 z3="11.134199"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.433715"
                                 y3="1.149536"
                                 z3="11.420843"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.835104"
                                 y3="1.676581"
                                 z3="15.665575"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.889522"
                                 y3="4.700885"
                                 z3="14.526952"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.050025"
                                 y3="6.871659"
                                 z3="16.07855"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.583298"
                                 y3="5.484727"
                                 z3="15.096236"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.667812"
                                 y3="4.590965"
                                 z3="12.757642"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.588903"
                                 y3="0.717007"
                                 z3="16.787017"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.429429"
                                 y3="2.272013"
                                 z3="16.304701"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.380689"
                                 y3="5.536486"
                                 z3="14.959238"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.835812"
                                 y3="7.524502"
                                 z3="16.987985"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.978065"
                                 y3="3.070552"
                                 z3="15.228625"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.17396"
                                 y3="6.170158"
                                 z3="17.08053"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.50828"
                                 y3="0.044306"
                                 z3="12.872668"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.940318"
                                 y3="-1.460113"
                                 z3="12.445005"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.055224"
                                 y3="-0.085952"
                                 z3="13.444194"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.41014"
                                 y3="0.733267"
                                 z3="14.169738"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.210407"
                                 y3="9.710185"
                                 z3="12.067367"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.567235"
                                 y3="9.444945"
                                 z3="12.069256"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.530145"
                                 y3="11.136091"
                                 z3="11.277803"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.741874"
                                 y3="9.83656"
                                 z3="13.82062"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.668034"
                                 y3="7.75509"
                                 z3="9.642251"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.213356"
                                 y3="8.308117"
                                 z3="9.379197"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.054696"
                                 y3="8.327174"
                                 z3="11.254646"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.672339"
                                 y3="8.302929"
                                 z3="8.427577"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.383416"
                                 y3="4.116427"
                                 z3="12.216145"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6598,1.8952,10.301;5.5889,4.5971,10.3923;5.3806,9.8486,14.5974;4.6372,5.9257,9.5911;6.5374,3.8522,9.2506;2.8635,2.3783,8.9257;4.8237,.7869,9.9023;6.5444,5.1961,11.6013;6.5289,10.4105,13.5407;5.8706,8.1402,15.0883;5.3269,10.8374,15.9338;4.4176,3.3654,11.1342;2.4337,1.1495,11.4208;1.8351,1.6766,15.6656;2.8895,4.7009,14.527;5.05,6.8717,16.0785;1.5833,5.4847,15.0962;2.6678,4.591,12.7576;2.5889,.717,16.787;.4294,2.272,16.3047;4.3807,5.5365,14.9592;3.8358,7.5245,16.988;2.9781,3.0706,15.2286;6.174,6.1702,17.0805;2.5083,.0443,12.8727;1.9403,-1.4601,12.445;4.0552,-.086,13.4442;1.4101,.7333,14.1697;3.2104,9.7102,12.0674;1.5672,9.4449,12.0693;3.5301,11.1361,11.2778;3.7419,9.8366,13.8206;4.668,7.7551,9.6423;6.2134,8.3081,9.3792;4.0547,8.3272,11.2546;3.6723,8.3029,8.4276;3.3834,4.1164,12.2161;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95893835</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00089439</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">0.00025476</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">0.00089439</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00025476</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01179331</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">0.00438160</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.653547"
                                 y3="1.897786"
                                 z3="10.300474"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.590114"
                                 y3="4.594627"
                                 z3="10.392633"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.378992"
                                 y3="9.846332"
                                 z3="14.600404"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.639245"
                                 y3="5.923849"
                                 z3="9.591053"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.537521"
                                 y3="3.849048"
                                 z3="9.250407"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.854328"
                                 y3="2.386449"
                                 z3="8.928743"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.814492"
                                 y3="0.788971"
                                 z3="9.894708"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.547088"
                                 y3="5.191797"
                                 z3="11.601107"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.531391"
                                 y3="10.407166"
                                 z3="13.54764"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.867212"
                                 y3="8.138692"
                                 z3="15.095425"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.320841"
                                 y3="10.836702"
                                 z3="15.935427"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.416798"
                                 y3="3.364743"
                                 z3="11.134279"/>
                           <atom elementType="O"
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                                 x3="2.429497"
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                                 z3="11.421882"/>
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                                 y3="1.673681"
                                 z3="15.666776"/>
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                                 x3="2.888764"
                                 y3="4.700498"
                                 z3="14.526913"/>
                           <atom elementType="V"
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                                 x3="5.044874"
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                                 y3="2.26695"
                                 z3="16.311182"/>
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                                 x3="4.378335"
                                 y3="5.536267"
                                 z3="14.962586"/>
                           <atom elementType="O"
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                                 x3="3.826831"
                                 y3="7.523933"
                                 z3="16.988259"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.979676"
                                 y3="3.070046"
                                 z3="15.228264"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.165365"
                                 y3="6.16993"
                                 z3="17.090321"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.510945"
                                 y3="0.046194"
                                 z3="12.873533"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.949299"
                                 y3="-1.461105"
                                 z3="12.447727"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.059301"
                                 y3="-0.076218"
                                 z3="13.442932"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.411428"
                                 y3="0.731394"
                                 z3="14.171402"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.216491"
                                 y3="9.713631"
                                 z3="12.062193"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.572501"
                                 y3="9.452981"
                                 z3="12.059308"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.541938"
                                 y3="11.139723"
                                 z3="11.275457"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.743765"
                                 y3="9.835218"
                                 z3="13.817031"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.667638"
                                 y3="7.753238"
                                 z3="9.638206"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.210622"
                                 y3="8.309288"
                                 z3="9.367481"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.058977"
                                 y3="8.328336"
                                 z3="11.25155"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.665802"
                                 y3="8.296782"
                                 z3="8.426781"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.384274"
                                 y3="4.11838"
                                 z3="12.215158"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6535,1.8978,10.3005;5.5901,4.5946,10.3926;5.379,9.8463,14.6004;4.6392,5.9238,9.5911;6.5375,3.849,9.2504;2.8543,2.3864,8.9287;4.8145,.789,9.8947;6.5471,5.1918,11.6011;6.5314,10.4072,13.5476;5.8672,8.1387,15.0954;5.3208,10.8367,15.9354;4.4168,3.3647,11.1343;2.4295,1.1511,11.4219;1.8393,1.6737,15.6668;2.8888,4.7005,14.5269;5.0449,6.8709,16.0841;1.5814,5.4828,15.0962;2.6694,4.5934,12.7569;2.5981,.714,16.7847;.4351,2.267,16.3112;4.3783,5.5363,14.9626;3.8268,7.5239,16.9883;2.9797,3.07,15.2283;6.1654,6.1699,17.0903;2.5109,.0462,12.8735;1.9493,-1.4611,12.4477;4.0593,-.0762,13.4429;1.4114,.7314,14.1714;3.2165,9.7136,12.0622;1.5725,9.453,12.0593;3.5419,11.1397,11.2755;3.7438,9.8352,13.817;4.6676,7.7532,9.6382;6.2106,8.3093,9.3675;4.059,8.3283,11.2515;3.6658,8.2968,8.4268;3.3843,4.1184,12.2152;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95903186</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00069514</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">0.00021353</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">0.00069514</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00021353</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03098157</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">0.00717949</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="V"
                                 id="a1"
                                 x3="3.648395"
                                 y3="1.897357"
                                 z3="10.302273"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.589605"
                                 y3="4.592269"
                                 z3="10.393349"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.380249"
                                 y3="9.845887"
                                 z3="14.605078"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.637369"
                                 y3="5.922023"
                                 z3="9.594812"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.53443"
                                 y3="3.847924"
                                 z3="9.248291"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.845008"
                                 y3="2.389248"
                                 z3="8.934249"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.808362"
                                 y3="0.790092"
                                 z3="9.890068"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.550125"
                                 y3="5.187237"
                                 z3="11.600286"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.538045"
                                 y3="10.402577"
                                 z3="13.556042"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.861995"
                                 y3="8.138166"
                                 z3="15.105234"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.320824"
                                 y3="10.837358"
                                 z3="15.939294"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.415636"
                                 y3="3.363223"
                                 z3="11.134508"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.42704"
                                 y3="1.148763"
                                 z3="11.425721"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.847622"
                                 y3="1.669538"
                                 z3="15.667516"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.884257"
                                 y3="4.70034"
                                 z3="14.521943"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.033458"
                                 y3="6.869594"
                                 z3="16.086155"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.575733"
                                 y3="5.478892"
                                 z3="15.093557"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.665529"
                                 y3="4.596113"
                                 z3="12.75177"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.615302"
                                 y3="0.714312"
                                 z3="16.783027"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.444285"
                                 y3="2.258758"
                                 z3="16.317744"/>
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                                 id="a21"
                                 x3="4.371876"
                                 y3="5.538704"
                                 z3="14.958115"/>
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                                 id="a22"
                                 x3="3.809275"
                                 y3="7.521864"
                                 z3="16.982698"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.981012"
                                 y3="3.069879"
                                 z3="15.222897"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.146738"
                                 y3="6.16617"
                                 z3="17.098879"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.516395"
                                 y3="0.042779"
                                 z3="12.875974"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.959973"
                                 y3="-1.466834"
                                 z3="12.451567"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.066393"
                                 y3="-0.072801"
                                 z3="13.442366"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.416577"
                                 y3="0.723932"
                                 z3="14.175604"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.228712"
                                 y3="9.723608"
                                 z3="12.057497"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.582191"
                                 y3="9.479298"
                                 z3="12.045336"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.572919"
                                 y3="11.145731"
                                 z3="11.27146"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.748587"
                                 y3="9.843114"
                                 z3="13.814576"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.661604"
                                 y3="7.751133"
                                 z3="9.638217"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.201435"
                                 y3="8.310732"
                                 z3="9.356246"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.063393"
                                 y3="8.329841"
                                 z3="11.254205"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.650624"
                                 y3="8.290122"
                                 z3="8.432544"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.380256"
                                 y3="4.120547"
                                 z3="12.210053"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6484,1.8974,10.3023;5.5896,4.5923,10.3933;5.3802,9.8459,14.6051;4.6374,5.922,9.5948;6.5344,3.8479,9.2483;2.845,2.3892,8.9342;4.8084,.7901,9.8901;6.5501,5.1872,11.6003;6.538,10.4026,13.556;5.862,8.1382,15.1052;5.3208,10.8374,15.9393;4.4156,3.3632,11.1345;2.427,1.1488,11.4257;1.8476,1.6695,15.6675;2.8843,4.7003,14.5219;5.0335,6.8696,16.0862;1.5757,5.4789,15.0936;2.6655,4.5961,12.7518;2.6153,.7143,16.783;.4443,2.2588,16.3177;4.3719,5.5387,14.9581;3.8093,7.5219,16.9827;2.981,3.0699,15.2229;6.1467,6.1662,17.0989;2.5164,.0428,12.876;1.96,-1.4668,12.4516;4.0664,-.0728,13.4424;1.4166,.7239,14.1756;3.2287,9.7236,12.0575;1.5822,9.4793,12.0453;3.5729,11.1457,11.2715;3.7486,9.8431,13.8146;4.6616,7.7511,9.6382;6.2014,8.3107,9.3562;4.0634,8.3298,11.2542;3.6506,8.2901,8.4325;3.3803,4.1205,12.2101;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95919526</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041638</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">0.00014796</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">0.00041638</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00014796</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01823638</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">0.00518231</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="3.642089"
                                 y3="1.897709"
                                 z3="10.301635"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="5.587143"
                                 y3="4.590394"
                                 z3="10.392032"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="5.379436"
                                 y3="9.846505"
                                 z3="14.609292"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.636048"
                                 y3="5.921994"
                                 z3="9.595081"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.529678"
                                 y3="3.845895"
                                 z3="9.245443"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.83348"
                                 y3="2.392032"
                                 z3="8.937652"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.801251"
                                 y3="0.792237"
                                 z3="9.882693"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.550223"
                                 y3="5.182238"
                                 z3="11.598805"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.542604"
                                 y3="10.399722"
                                 z3="13.564397"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.856868"
                                 y3="8.139222"
                                 z3="15.115082"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.316076"
                                 y3="10.839754"
                                 z3="15.942004"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.411893"
                                 y3="3.362812"
                                 z3="11.132971"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.424658"
                                 y3="1.1458"
                                 z3="11.42741"/>
                           <atom elementType="V"
                                 id="a14"
                                 x3="1.853253"
                                 y3="1.666139"
                                 z3="15.669359"/>
                           <atom elementType="V"
                                 id="a15"
                                 x3="2.881264"
                                 y3="4.699169"
                                 z3="14.52125"/>
                           <atom elementType="V"
                                 id="a16"
                                 x3="5.025675"
                                 y3="6.868979"
                                 z3="16.090907"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.5711"
                                 y3="5.474408"
                                 z3="15.09349"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="2.663515"
                                 y3="4.596714"
                                 z3="12.75079"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="2.625433"
                                 y3="0.714109"
                                 z3="16.784499"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="0.449756"
                                 y3="2.252831"
                                 z3="16.321546"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="4.366792"
                                 y3="5.540673"
                                 z3="14.958599"/>
                           <atom elementType="O"
                                 id="a22"
                                 x3="3.798691"
                                 y3="7.519385"
                                 z3="16.985121"/>
                           <atom elementType="O"
                                 id="a23"
                                 x3="2.982448"
                                 y3="3.068607"
                                 z3="15.220923"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="6.136121"
                                 y3="6.163656"
                                 z3="17.105505"/>
                           <atom elementType="V"
                                 id="a25"
                                 x3="2.521823"
                                 y3="0.040757"
                                 z3="12.877907"/>
                           <atom elementType="O"
                                 id="a26"
                                 x3="1.970906"
                                 y3="-1.471408"
                                 z3="12.455454"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="4.073554"
                                 y3="-0.067841"
                                 z3="13.441005"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="1.42173"
                                 y3="0.718006"
                                 z3="14.179364"/>
                           <atom elementType="V"
                                 id="a29"
                                 x3="3.238067"
                                 y3="9.730833"
                                 z3="12.052128"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="1.590577"
                                 y3="9.493367"
                                 z3="12.033196"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="3.591156"
                                 y3="11.151751"
                                 z3="11.268046"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="3.751706"
                                 y3="9.847431"
                                 z3="13.811157"/>
                           <atom elementType="V"
                                 id="a33"
                                 x3="4.661432"
                                 y3="7.75104"
                                 z3="9.634946"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="6.200476"
                                 y3="8.309189"
                                 z3="9.345384"/>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.070754"
                                 y3="8.334212"
                                 z3="11.252132"/>
                           <atom elementType="O"
                                 id="a36"
                                 x3="3.645525"
                                 y3="8.288438"
                                 z3="8.432864"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.378029"
                                 y3="4.120734"
                                 z3="12.209081"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                        </bondArray>
                        <formula concise="HO27V9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">890.4573000000006</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6421,1.8977,10.3016;5.5871,4.5904,10.392;5.3794,9.8465,14.6093;4.636,5.922,9.5951;6.5297,3.8459,9.2454;2.8335,2.392,8.9377;4.8013,.7922,9.8827;6.5502,5.1822,11.5988;6.5426,10.3997,13.5644;5.8569,8.1392,15.1151;5.3161,10.8398,15.942;4.4119,3.3628,11.133;2.4247,1.1458,11.4274;1.8533,1.6661,15.6694;2.8813,4.6992,14.5213;5.0257,6.869,16.0909;1.5711,5.4744,15.0935;2.6635,4.5967,12.7508;2.6254,.7141,16.7845;.4498,2.2528,16.3215;4.3668,5.5407,14.9586;3.7987,7.5194,16.9851;2.9824,3.0686,15.2209;6.1361,6.1637,17.1055;2.5218,.0408,12.8779;1.9709,-1.4714,12.4555;4.0736,-.0678,13.441;1.4217,.718,14.1794;3.2381,9.7308,12.0521;1.5906,9.4934,12.0332;3.5912,11.1518,11.268;3.7517,9.8474,13.8112;4.6614,7.751,9.6349;6.2005,8.3092,9.3454;4.0708,8.3342,11.2521;3.6455,8.2884,8.4329;3.378,4.1207,12.2091;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.95931517</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058132</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">0.00015927</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">0.00058132</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00015927</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00979524</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">0.00330868</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">-8</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O H</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="37">50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 50.94396300 50.94396300 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 50.94396300 15.99491400 15.99491400 15.99491400 1.00782500</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">24741.4369 45504.1493 60497.4290</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">46.239</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">39.451</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">157.746</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">243.436</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">86.507</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">88.285</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">132.066</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">138.027</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">20773.33</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">455.58</scalar>
               </property>
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               <property>
                  <module cmlx:templateRef="scanfreq">
                     <list cmlx:templateRef="scanfreq">
                        <array dataType="xsd:double"
                               dictRef="a:oldfreq"
                               size="5"
                               units="nonsi:cm-1">-23.600 -18.736 -16.880 -10.275 -6.856</array>
                        <array dataType="xsd:double"
                               dictRef="a:newfreq"
                               size="5"
                               units="nonsi:cm-1">22.405 17.105 28.672 10.359 11.334</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivX"
                               size="5"
                               units="nonsi:hartree">0.001 0.011 0.012 -0.007 -0.026</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivY"
                               size="5"
                               units="nonsi:hartree">0.022 0.025 -0.004 -0.004 0.005</array>
                        <array dataType="xsd:double"
                               dictRef="a:dipolederivZ"
                               size="5"
                               units="nonsi:hartree">0.013 0.005 -0.007 0.033 -0.018</array>
                        <array dataType="xsd:double"
                               dictRef="cc:irintensity"
                               size="5"
                               units="nonsi2:km.mol-1">0.648 0.756 0.202 1.106 1.018</array>
                        <array dataType="xsd:double"
                               dictRef="cc:forceconst"
                               size="5"
                               units="nonsi:hartree">0.00042665 0.00027056 0.00085498 0.00010851 0.00013096</array>
                        <array dataType="xsd:double"
                               dictRef="cc:redmass"
                               size="5"
                               units="nonsi:hartree">22.459569 24.435976 27.482022 26.722310 26.936924</array>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi" size="3">24741.4369 45504.1493 60497.4290</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">46.239</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:rotat"
                                   units="nonsi2:cal.mol-1.K-1">39.451</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:vibrat"
                                   units="nonsi2:cal.mol-1.K-1">170.074</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">255.764</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">87.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">89.471</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">136.035</scalar>
                           <scalar dataType="xsd:double"
                                   dictRef="cc:total"
                                   units="nonsi2:cal.mol-1.K-1">141.997</scalar>
                        </list>
                     </module>
                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="3.642089"
                        y3="1.897709"
                        z3="10.301635"/>
                  <atom elementType="V"
                        id="a2"
                        x3="5.587143"
                        y3="4.590394"
                        z3="10.392032"/>
                  <atom elementType="V"
                        id="a3"
                        x3="5.379436"
                        y3="9.846505"
                        z3="14.609292"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.636048"
                        y3="5.921994"
                        z3="9.595081"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.529678"
                        y3="3.845895"
                        z3="9.245443"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.83348"
                        y3="2.392032"
                        z3="8.937652"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.801251"
                        y3="0.792237"
                        z3="9.882693"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.550223"
                        y3="5.182238"
                        z3="11.598805"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.542604"
                        y3="10.399722"
                        z3="13.564397"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.856868"
                        y3="8.139222"
                        z3="15.115082"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.316076"
                        y3="10.839754"
                        z3="15.942004"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.411893"
                        y3="3.362812"
                        z3="11.132971"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.424658"
                        y3="1.1458"
                        z3="11.42741"/>
                  <atom elementType="V"
                        id="a14"
                        x3="1.853253"
                        y3="1.666139"
                        z3="15.669359"/>
                  <atom elementType="V"
                        id="a15"
                        x3="2.881264"
                        y3="4.699169"
                        z3="14.52125"/>
                  <atom elementType="V"
                        id="a16"
                        x3="5.025675"
                        y3="6.868979"
                        z3="16.090907"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.5711"
                        y3="5.474408"
                        z3="15.09349"/>
                  <atom elementType="O"
                        id="a18"
                        x3="2.663515"
                        y3="4.596714"
                        z3="12.75079"/>
                  <atom elementType="O"
                        id="a19"
                        x3="2.625433"
                        y3="0.714109"
                        z3="16.784499"/>
                  <atom elementType="O"
                        id="a20"
                        x3="0.449756"
                        y3="2.252831"
                        z3="16.321546"/>
                  <atom elementType="O"
                        id="a21"
                        x3="4.366792"
                        y3="5.540673"
                        z3="14.958599"/>
                  <atom elementType="O"
                        id="a22"
                        x3="3.798691"
                        y3="7.519385"
                        z3="16.985121"/>
                  <atom elementType="O"
                        id="a23"
                        x3="2.982448"
                        y3="3.068607"
                        z3="15.220923"/>
                  <atom elementType="O"
                        id="a24"
                        x3="6.136121"
                        y3="6.163656"
                        z3="17.105505"/>
                  <atom elementType="V"
                        id="a25"
                        x3="2.521823"
                        y3="0.040757"
                        z3="12.877907"/>
                  <atom elementType="O"
                        id="a26"
                        x3="1.970906"
                        y3="-1.471408"
                        z3="12.455454"/>
                  <atom elementType="O"
                        id="a27"
                        x3="4.073554"
                        y3="-0.067841"
                        z3="13.441005"/>
                  <atom elementType="O"
                        id="a28"
                        x3="1.42173"
                        y3="0.718006"
                        z3="14.179364"/>
                  <atom elementType="V"
                        id="a29"
                        x3="3.238067"
                        y3="9.730833"
                        z3="12.052128"/>
                  <atom elementType="O"
                        id="a30"
                        x3="1.590577"
                        y3="9.493367"
                        z3="12.033196"/>
                  <atom elementType="O"
                        id="a31"
                        x3="3.591156"
                        y3="11.151751"
                        z3="11.268046"/>
                  <atom elementType="O"
                        id="a32"
                        x3="3.751706"
                        y3="9.847431"
                        z3="13.811157"/>
                  <atom elementType="V"
                        id="a33"
                        x3="4.661432"
                        y3="7.75104"
                        z3="9.634946"/>
                  <atom elementType="O"
                        id="a34"
                        x3="6.200476"
                        y3="8.309189"
                        z3="9.345384"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.070754"
                        y3="8.334212"
                        z3="11.252132"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.645525"
                        y3="8.288438"
                        z3="8.432864"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.378029"
                        y3="4.120734"
                        z3="12.209081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
               </bondArray>
               <formula concise="HO27V9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">890.4573000000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/H2O.26O.9V/h1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rHO27V9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:18;4;5;6;7;8;9;10;11;12;13;17;19;20;21;22;23;24;26;27;28;30;31;32;34;35;36;1;2;3;14;16;25;29;33;15/rA:37nVVVOO1O1O1O1O1OO1OOVVVO1OO1O1OO1OO1VO1O1OVO1O1OVO1OO1H/rB:;;s2;s2;s1;s1;s2;s3;s3;s3;s1s2;s1;;;s10;s15;s15;s14;s14;s15s16;s16;s14s15;s16;s13;s25;s25;s14s25;;s29;s29;s3s29;s4;s33;s29s33;s33;s18;/rC:3.6421,1.8977,10.3016;5.5871,4.5904,10.392;5.3794,9.8465,14.6093;4.636,5.922,9.5951;6.5297,3.8459,9.2454;2.8335,2.392,8.9377;4.8013,.7922,9.8827;6.5502,5.1822,11.5988;6.5426,10.3997,13.5644;5.8569,8.1392,15.1151;5.3161,10.8398,15.942;4.4119,3.3628,11.133;2.4247,1.1458,11.4274;1.8533,1.6661,15.6694;2.8813,4.6992,14.5213;5.0257,6.869,16.0909;1.5711,5.4744,15.0935;2.6635,4.5967,12.7508;2.6254,.7141,16.7845;.4498,2.2528,16.3215;4.3668,5.5407,14.9586;3.7987,7.5194,16.9851;2.9824,3.0686,15.2209;6.1361,6.1637,17.1055;2.5218,.0408,12.8779;1.9709,-1.4714,12.4555;4.0736,-.0678,13.441;1.4217,.718,14.1794;3.2381,9.7308,12.0521;1.5906,9.4934,12.0332;3.5912,11.1518,11.268;3.7517,9.8474,13.8112;4.6614,7.751,9.6349;6.2005,8.3092,9.3454;4.0708,8.3342,11.2521;3.6455,8.2884,8.4329;3.378,4.1207,12.2091;/R:/0/N:18,17,19,20,22,24,26,27,9,11,6,7,30,31,5,8,34,36,23,21,28,10,13,32,12,35,4,15,14,16,25,3,1,29,2,33/E:(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(29,30)(31,32)(33,34)(35,36)/CRV:2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1</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">135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.812 -5.716 -5.655 -5.597 -5.535 -5.488 -5.451 -5.417 -5.413 -5.310 -2.698 -2.591 -2.282 -2.225 -2.108 -2.053 -1.902 -1.817 -1.790 -1.763</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">0.00000000057225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00025843595742</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00013636734726</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">1.7519 1.7565 1.7344 -1.0195 -0.8492 -0.8499 -0.8340 -0.8226 -0.8419 -1.0123 -0.8600 -1.0921 -1.0197 1.7417 1.8917 1.7483 -0.7390 -0.7805 -0.8358 -0.8276 -0.9800 -0.8154 -0.9938 -0.8505 1.7389 -0.8618 -0.8212 -1.0179 1.7476 -0.8686 -0.8554 -1.0174 1.7354 -0.8595 -0.9902 -0.8619 0.3315</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="37">1.9844 1.9813 1.9843 1.9507 1.9649 1.9652 1.9651 1.9679 1.9643 1.9519 1.9624 1.9515 1.9513 1.9816 1.9557 1.9826 1.9816 1.8922 1.9657 1.9662 1.9572 1.9667 1.9549 1.9658 1.9819 1.9637 1.9653 1.9516 1.9846 1.9626 1.9623 1.9512 1.9856 1.9621 1.9530 1.9627 0.5096</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="37">6.1981 6.1934 6.2088 5.0464 4.8609 4.8614 4.8452 4.8305 4.8541 5.0373 4.8747 5.1162 5.0457 6.2009 6.1268 6.1950 4.7304 4.8606 4.8464 4.8374 4.9999 4.8244 5.0159 4.8613 6.2062 4.8750 4.8319 5.0427 6.2030 4.8833 4.8701 5.0431 6.2107 4.8745 5.0151 4.8763 0.1589</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="37">3.0656 3.0688 3.0726 0.0224 0.0234 0.0233 0.0237 0.0242 0.0235 0.0231 0.0229 0.0244 0.0226 3.0759 3.0258 3.0741 0.0270 0.0276 0.0237 0.0240 0.0229 0.0243 0.0230 0.0234 3.0730 0.0230 0.0240 0.0235 3.0648 0.0228 0.0230 0.0231 3.0684 0.0229 0.0221 0.0229 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="37">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="37">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="37">V V V O O O O O O O O O O V V V O O O O O O O O V O O O V O O O V O O O H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="37">2.001748 2.000098 2.000402 -1.041880 -0.969893 -0.968017 -0.957636 -0.944332 -0.962782 -1.034535 -0.976826 -0.953939 -1.037082 2.003711 2.046396 2.006135 -0.857621 -0.644729 -0.952844 -0.945796 -0.998014 -0.941144 -1.014533 -0.962728 1.999223 -0.975480 -0.951731 -1.039411 2.007333 -0.979562 -0.975868 -1.041981 2.005991 -0.978907 -1.026532 -0.979038 0.041803</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="37">1.601221 1.595127 1.614074 -0.847532 -0.879409 -0.868772 -0.854461 -0.836818 -0.859997 -0.855441 -0.882550 -0.763299 -0.861467 1.612012 1.631992 1.609557 -0.720005 -0.766042 -0.847437 -0.843132 -0.787704 -0.831202 -0.823652 -0.872692 1.613064 -0.880355 -0.835261 -0.875977 1.608701 -0.887075 -0.879051 -0.856434 1.602156 -0.877581 -0.771824 -0.888780 0.266048</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="37">1.676925 1.645131 1.662394 -0.906400 -0.878506 -0.867402 -0.869764 -0.838595 -0.855647 -0.918485 -0.879195 -0.849808 -0.899088 1.683782 1.674785 1.683882 -0.711080 -0.778426 -0.863196 -0.856727 -0.801969 -0.858709 -0.876978 -0.873068 1.657583 -0.883710 -0.833830 -0.906142 1.682847 -0.892050 -0.899007 -0.909592 1.684513 -0.890219 -0.828010 -0.892035 0.265797</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">-152.85646700 -207.18186075 -490.97239899</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">554.38553327</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2537.37623006 -1029.09500278 -2134.52022633 1454.76475908 -2950.54615663 -3992.14098915</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
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                     <scalar dataType="xsd:double"
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