<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        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:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <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">TURBOMOLE</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="programVersion">7.3</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">9 Jul 2018 at 10:31:25</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">node038.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Local memory allocated for RDGRAD: 8 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2024-01-24T04:20:55.980</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,4,37,39,41</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,5-12,38,40,42-48,73</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">3</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">13,17,21,25,29,33,49,53,57,61,65,69,74</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">v o ti c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="12.70466803"
                        y3="14.37430806"
                        z3="21.40986241"/>
                  <atom elementType="O"
                        id="a2"
                        x3="11.50985378"
                        y3="14.08013726"
                        z3="20.44729188"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="13.377853"
                        y3="16.4344475"
                        z3="23.78526286"/>
                  <atom elementType="V"
                        id="a4"
                        x3="15.50297479"
                        y3="16.16998884"
                        z3="21.36165775"/>
                  <atom elementType="O"
                        id="a5"
                        x3="16.20943178"
                        y3="17.09918255"
                        z3="20.32801953"/>
                  <atom elementType="O"
                        id="a6"
                        x3="12.01920718"
                        y3="15.92735706"
                        z3="22.4737671"/>
                  <atom elementType="O"
                        id="a7"
                        x3="13.85479399"
                        y3="15.6010574"
                        z3="20.3869951"/>
                  <atom elementType="O"
                        id="a8"
                        x3="14.32128827"
                        y3="17.42439043"
                        z3="22.3986468"/>
                  <atom elementType="O"
                        id="a9"
                        x3="14.04589395"
                        y3="12.90354166"
                        z3="20.95895234"/>
                  <atom elementType="O"
                        id="a10"
                        x3="16.27912328"
                        y3="14.33365574"
                        z3="20.93105001"/>
                  <atom elementType="O"
                        id="a11"
                        x3="16.76758709"
                        y3="16.20454209"
                        z3="22.9071027"/>
                  <atom elementType="O"
                        id="a12"
                        x3="14.35847455"
                        y3="14.74059826"
                        z3="23.03785543"/>
                  <atom elementType="C"
                        id="a13"
                        x3="10.75279125"
                        y3="16.49040622"
                        z3="22.18916668"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.57911796"
                        y3="17.35190563"
                        z3="22.83684841"/>
                  <atom elementType="H"
                        id="a15"
                        x3="9.96972843"
                        y3="15.74674668"
                        z3="22.35388777"/>
                  <atom elementType="H"
                        id="a16"
                        x3="10.7132693"
                        y3="16.809982"
                        z3="21.1459142"/>
                  <atom elementType="C"
                        id="a17"
                        x3="14.03348525"
                        y3="15.32783208"
                        z3="19.00400041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="14.45767863"
                        y3="16.20905629"
                        z3="18.5187317"/>
                  <atom elementType="H"
                        id="a19"
                        x3="13.06802018"
                        y3="15.09023864"
                        z3="18.55220712"/>
                  <atom elementType="H"
                        id="a20"
                        x3="14.71744333"
                        y3="14.48704198"
                        z3="18.85865065"/>
                  <atom elementType="C"
                        id="a21"
                        x3="13.66966167"
                        y3="18.42711953"
                        z3="21.63059165"/>
                  <atom elementType="H"
                        id="a22"
                        x3="14.4260584"
                        y3="19.03509657"
                        z3="21.13186362"/>
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                        id="a23"
                        x3="13.06692528"
                        y3="19.05789459"
                        z3="22.28724415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="13.02826785"
                        y3="17.96293236"
                        z3="20.87844948"/>
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                        id="a25"
                        x3="13.82680379"
                        y3="11.9454073"
                        z3="19.92586064"/>
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                        id="a26"
                        x3="13.81570252"
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                        z3="20.35415152"/>
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                        z3="19.44733226"/>
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                        x3="17.66192437"
                        y3="14.35564251"
                        z3="20.58379775"/>
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                        id="a30"
                        x3="17.9759835"
                        y3="13.35796717"
                        z3="20.27131921"/>
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                        id="a31"
                        x3="18.25036663"
                        y3="14.6799085"
                        z3="21.44446293"/>
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                        id="a32"
                        x3="17.80010316"
                        y3="15.06476765"
                        z3="19.76717524"/>
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                        x3="17.31188374"
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                        z3="23.21967005"/>
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                        z3="24.02236085"/>
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                        id="a35"
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                        y3="18.1691312"
                        z3="23.53539304"/>
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                        id="a36"
                        x3="17.79845131"
                        y3="17.88654369"
                        z3="22.33102651"/>
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                        z3="24.42017323"/>
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                        z3="25.44070379"/>
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                        z3="24.35874708"/>
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                        z3="23.34828462"/>
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                        z3="25.42837482"/>
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                        id="a45"
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                        z3="23.4019742"/>
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                        id="a78"
                        x3="12.1224868"
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                        z3="26.14340352"/>
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               <bondArray>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
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                  <bond atomRefs2="a21 a22" 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="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
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            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="120" startLine="120">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1533" startLine="1533">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2091" startLine="2091">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3504" startLine="3504">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node038.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 8 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node038.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-01-24T04:23:09.011</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 z3="20.44728442"/>
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                                 x3="13.37782974"
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                                 z3="23.78528263"/>
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                                 x3="15.5029758"
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                                 z3="21.36164634"/>
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                                 x3="16.20945351"
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                                 z3="20.32801386"/>
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                                 z3="25.20466782"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="12.17073622"
                                 y3="18.78828873"
                                 z3="26.25543791"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="12.14704282"
                                 y3="19.75610138"
                                 z3="24.76265983"/>
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                                 id="a77"
                                 x3="10.78350866"
                                 y3="18.67892484"
                                 z3="25.14518587"/>
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                                 id="a78"
                                 x3="12.12248896"
                                 y3="12.46578766"
                                 z3="26.14330459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" 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="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:12.7047,14.3743,21.4099;11.5098,14.0802,20.4473;13.3778,16.4345,23.7853;15.503,16.17,21.3616;16.2095,17.0992,20.328;12.0192,15.9274,22.4737;13.8548,15.6011,20.387;14.3213,17.4244,22.3986;14.0459,12.9036,20.9589;16.2791,14.3337,20.931;16.7676,16.2046,22.9071;14.3585,14.7406,23.0378;10.7528,16.4904,22.1892;10.5791,17.3518,22.8369;9.9698,15.7466,22.354;10.7131,16.8099,21.146;14.0336,15.3278,19.004;14.4578,16.209,18.5188;13.0681,15.0903,18.5521;14.7175,14.487,18.8587;13.6697,18.4271,21.6305;14.4261,19.035,21.1317;13.067,19.058,22.2871;13.0283,17.9629,20.8784;13.8267,11.9454,19.9259;13.8155,10.941,20.3542;14.6292,12.0098,19.1888;12.8702,12.1521,19.4473;17.6619,14.3557,20.5839;17.976,13.3581,20.2713;18.2503,14.6799,21.4446;17.8002,15.065,19.7674;17.3119,17.4795,23.2197;18.045,17.3746,24.0224;16.5244,18.1692,23.5354;17.7985,17.8866,22.331;16.2293,15.0671,24.4201;17.4038,15.2104,25.4407;15.6144,12.9117,22.0043;16.3884,11.7029,21.4382;13.4948,13.396,24.3587;12.7899,12.2074,25.4994;16.8322,13.4439,23.3482;15.0108,13.778,25.4284;14.5819,12.0248,23.402;14.9347,16.4958,24.966;12.5857,14.9638,25.0117;12.1978,13.1887,22.9971;18.0637,12.8229,23.7011;18.2518,11.9757,23.0406;18.871,13.5514,23.612;18.015,12.4836,24.737;14.9205,13.8819,26.8387;14.4917,12.9598,27.2365;15.919,14.0392,27.2481;14.2781,14.7257,27.1083;15.1195,10.9271,24.1249;14.312,10.4316,24.6637;15.5912,10.2317,23.4286;15.8595,11.2865,24.8444;15.1395,17.4176,26.0211;15.111,18.4403,25.6369;14.3576,17.2989,26.7764;16.1107,17.2367,26.483;11.2318,14.956,25.4032;10.8899,15.9795,25.567;10.6165,14.492,24.6265;11.1104,14.4046,26.3406;11.5984,11.9306,22.7247;10.8129,12.0694,21.9814;12.3517,11.2381,22.341;11.187,11.521,23.6484;12.5006,17.7578,24.5189;11.8693,18.7957,25.2047;12.1707,18.7883,26.2554;12.147,19.7561,24.7627;10.7835,18.6789,25.1452;12.1225,12.4658,26.1433;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.24185929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.90278235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.40300876</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.21252261</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.92520216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.43295301</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node038.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-01-24T04:23:11.077</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 x3="12.70466803"
                                 y3="14.37430806"
                                 z3="21.40986241"/>
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                                 x3="11.50985378"
                                 y3="14.08013726"
                                 z3="20.44729188"/>
                           <atom elementType="Ti"
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                                 x3="13.377853"
                                 y3="16.43444749"
                                 z3="23.78526286"/>
                           <atom elementType="V"
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                                 x3="15.50297479"
                                 y3="16.16998884"
                                 z3="21.36165775"/>
                           <atom elementType="O"
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                                 x3="16.20943178"
                                 y3="17.09918255"
                                 z3="20.32801953"/>
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                                 id="a6"
                                 x3="12.01920718"
                                 y3="15.92735706"
                                 z3="22.4737671"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="13.85479399"
                                 y3="15.6010574"
                                 z3="20.3869951"/>
                           <atom elementType="O"
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                                 x3="14.32128827"
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                                 z3="22.3986468"/>
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                                 x3="14.04589395"
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                                 x3="16.27912329"
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                                 z3="20.93105001"/>
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                                 z3="22.9071027"/>
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                                 x3="15.85969135"
                                 y3="11.28653588"
                                 z3="24.84427141"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="15.13948325"
                                 y3="17.41762675"
                                 z3="26.02106739"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="15.11096594"
                                 y3="18.44032565"
                                 z3="25.6368752"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="14.35759519"
                                 y3="17.29894713"
                                 z3="26.77642101"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="16.11069365"
                                 y3="17.2367925"
                                 z3="26.48298536"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="11.23173606"
                                 y3="14.95610945"
                                 z3="25.40312906"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="10.88995242"
                                 y3="15.97966512"
                                 z3="25.566921"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="10.61640534"
                                 y3="14.4922755"
                                 z3="24.62641551"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="11.11017821"
                                 y3="14.40467365"
                                 z3="26.34048428"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="11.59845814"
                                 y3="11.93056579"
                                 z3="22.72464077"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="10.81282557"
                                 y3="12.06936264"
                                 z3="21.9813762"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="12.3516624"
                                 y3="11.23811014"
                                 z3="22.34089353"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="11.18705455"
                                 y3="11.52093898"
                                 z3="23.64842618"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="12.50068342"
                                 y3="17.75775057"
                                 z3="24.51882927"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="11.86932444"
                                 y3="18.79560489"
                                 z3="25.20470617"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="12.17064474"
                                 y3="18.78807391"
                                 z3="26.25550268"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="12.14711165"
                                 y3="19.75607995"
                                 z3="24.76285258"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="10.78351519"
                                 y3="18.67888543"
                                 z3="25.14510634"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="12.1224868"
                                 y3="12.46575157"
                                 z3="26.14340352"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" 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="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:12.7047,14.3743,21.4099;11.5099,14.0801,20.4473;13.3779,16.4344,23.7853;15.503,16.17,21.3617;16.2094,17.0992,20.328;12.0192,15.9274,22.4738;13.8548,15.6011,20.387;14.3213,17.4244,22.3986;14.0459,12.9035,20.959;16.2791,14.3337,20.9311;16.7676,16.2045,22.9071;14.3585,14.7406,23.0379;10.7528,16.4904,22.1892;10.5791,17.3519,22.8368;9.9697,15.7467,22.3539;10.7133,16.81,21.1459;14.0335,15.3278,19.004;14.4577,16.2091,18.5187;13.068,15.0902,18.5522;14.7174,14.487,18.8587;13.6697,18.4271,21.6306;14.4261,19.0351,21.1319;13.0669,19.0579,22.2872;13.0283,17.9629,20.8784;13.8268,11.9454,19.9259;13.8157,10.9409,20.3542;14.6292,12.0099,19.1887;12.8702,12.1519,19.4473;17.6619,14.3556,20.5838;17.976,13.358,20.2713;18.2504,14.6799,21.4445;17.8001,15.0648,19.7672;17.3119,17.4794,23.2197;18.045,17.3746,24.0224;16.5244,18.1691,23.5354;17.7985,17.8865,22.331;16.2293,15.067,24.4202;17.4038,15.2104,25.4407;15.6144,12.9117,22.0043;16.3884,11.7029,21.4382;13.4948,13.3959,24.3587;12.7898,12.2074,25.4994;16.8322,13.4439,23.3483;15.0107,13.7781,25.4284;14.5819,12.0248,23.402;14.9347,16.4958,24.966;12.5857,14.9638,25.0117;12.1978,13.1886,22.997;18.0638,12.823,23.7011;18.2518,11.9757,23.0407;18.871,13.5515,23.6119;18.0151,12.4837,24.7371;14.9205,13.8819,26.8387;14.4917,12.9597,27.2366;15.9189,14.0392,27.2481;14.2781,14.7257,27.1083;15.1196,10.9271,24.1249;14.3121,10.4318,24.6639;15.5911,10.2316,23.4286;15.8597,11.2865,24.8443;15.1395,17.4176,26.0211;15.111,18.4403,25.6369;14.3576,17.2989,26.7764;16.1107,17.2368,26.483;11.2317,14.9561,25.4031;10.89,15.9797,25.5669;10.6164,14.4923,24.6264;11.1102,14.4047,26.3405;11.5985,11.9306,22.7246;10.8128,12.0694,21.9814;12.3517,11.2381,22.3409;11.1871,11.5209,23.6484;12.5007,17.7578,24.5188;11.8693,18.7956,25.2047;12.1706,18.7881,26.2555;12.1471,19.7561,24.7629;10.7835,18.6789,25.1451;12.1225,12.4658,26.1434;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.24185314</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.90275240</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.40302771</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.21251711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.92517537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.43296987</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="rdgrad">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">rdgrad</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node038.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-01-24T04:20:55.980</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node038.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-01-24T04:23:09.011</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="12.70466006"
                                 y3="14.37433187"
                                 z3="21.40985921"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="11.50984848"
                                 y3="14.08016341"
                                 z3="20.44728442"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="13.37782974"
                                 y3="16.43447628"
                                 z3="23.78528263"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="15.5029758"
                                 y3="16.17002766"
                                 z3="21.36164634"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="16.20945351"
                                 y3="17.0992101"
                                 z3="20.32801386"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="12.01923544"
                                 y3="15.92741891"
                                 z3="22.47372904"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="13.85480952"
                                 y3="15.60106113"
                                 z3="20.38698157"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="14.32126486"
                                 y3="17.42440966"
                                 z3="22.39864488"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="14.04587896"
                                 y3="12.90357929"
                                 z3="20.95892079"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="16.27911802"
                                 y3="14.33365538"
                                 z3="20.93103837"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="16.7675855"
                                 y3="16.20458573"
                                 z3="22.90707489"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="14.35851028"
                                 y3="14.74064042"
                                 z3="23.03783023"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="10.75275042"
                                 y3="16.49036322"
                                 z3="22.18922162"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="10.57905257"
                                 y3="17.35184598"
                                 z3="22.83691852"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="9.96976549"
                                 y3="15.7466331"
                                 z3="22.35399245"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="10.71313121"
                                 y3="16.80994179"
                                 z3="21.1459736"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="14.03357082"
                                 y3="15.32782259"
                                 z3="19.00399833"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="14.45783325"
                                 y3="16.20902678"
                                 z3="18.51875436"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="13.06812545"
                                 y3="15.09027324"
                                 z3="18.55214008"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="14.71750703"
                                 y3="14.4870079"
                                 z3="18.85869289"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="13.66967408"
                                 y3="18.42709"
                                 z3="21.63049237"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="14.42610014"
                                 y3="19.03498953"
                                 z3="21.13171611"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="13.06695211"
                                 y3="19.05795473"
                                 z3="22.28707249"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="13.02827978"
                                 y3="17.96285309"
                                 z3="20.87838314"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="13.82672855"
                                 y3="11.94541791"
                                 z3="19.92586586"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="13.81546901"
                                 y3="10.94095003"
                                 z3="20.35421723"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="14.62918483"
                                 y3="12.00979893"
                                 z3="19.18878181"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="12.87016668"
                                 y3="12.15205389"
                                 z3="19.44727204"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="17.66194205"
                                 y3="14.35570773"
                                 z3="20.58387981"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="17.97604187"
                                 y3="13.35808282"
                                 z3="20.27128173"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="18.25031398"
                                 y3="14.67986628"
                                 z3="21.44463167"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="17.80016218"
                                 y3="15.06495003"
                                 z3="19.76736585"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="17.31187027"
                                 y3="17.47948054"
                                 z3="23.21966753"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="18.04497028"
                                 y3="17.37464053"
                                 z3="24.02236846"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="16.52438778"
                                 y3="18.16916275"
                                 z3="23.53538816"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="17.79845203"
                                 y3="17.88659861"
                                 z3="22.33103787"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="16.22930353"
                                 y3="15.06705609"
                                 z3="24.420139"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="17.40378585"
                                 y3="15.21042761"
                                 z3="25.44067936"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="15.61438235"
                                 y3="12.91167728"
                                 z3="22.00430748"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="16.38840376"
                                 y3="11.7029021"
                                 z3="21.438201"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="13.49483422"
                                 y3="13.3959698"
                                 z3="24.35869903"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="12.78986711"
                                 y3="12.20740855"
                                 z3="25.49935887"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="16.83220826"
                                 y3="13.44390701"
                                 z3="23.34821716"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="15.01080472"
                                 y3="13.77804923"
                                 z3="25.42835182"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="14.58185443"
                                 y3="12.02482491"
                                 z3="23.401984"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="14.93472159"
                                 y3="16.4958344"
                                 z3="24.96601706"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="12.58570331"
                                 y3="14.96384756"
                                 z3="25.01166476"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="12.19775663"
                                 y3="13.18870074"
                                 z3="22.99705122"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="18.0637266"
                                 y3="12.8229441"
                                 z3="23.70105323"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="18.25178821"
                                 y3="11.97567736"
                                 z3="23.04061486"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="18.87103781"
                                 y3="13.55142315"
                                 z3="23.61199214"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="18.01497127"
                                 y3="12.48357703"
                                 z3="24.7370429"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="14.9205444"
                                 y3="13.88192926"
                                 z3="26.83868062"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="14.49168793"
                                 y3="12.95975261"
                                 z3="27.23654039"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="15.91896182"
                                 y3="14.03924908"
                                 z3="27.2481029"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="14.27811879"
                                 y3="14.72570968"
                                 z3="27.1082511"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="15.1195074"
                                 y3="10.92705419"
                                 z3="24.12490414"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="14.3119734"
                                 y3="10.43164259"
                                 z3="24.66366507"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="15.59121964"
                                 y3="10.23169514"
                                 z3="23.42863293"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="15.85948894"
                                 y3="11.28648902"
                                 z3="24.84441729"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="15.13948436"
                                 y3="17.41760221"
                                 z3="26.02108422"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="15.11098396"
                                 y3="18.44031833"
                                 z3="25.63693553"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="14.35757652"
                                 y3="17.29889614"
                                 z3="26.77641348"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="16.11068018"
                                 y3="17.23674089"
                                 z3="26.48302191"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="11.23180218"
                                 y3="14.95597385"
                                 z3="25.40320489"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="10.88988433"
                                 y3="15.97949012"
                                 z3="25.56696824"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="10.61650046"
                                 y3="14.49201453"
                                 z3="24.62654188"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="11.11036441"
                                 y3="14.40456501"
                                 z3="26.34059232"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="11.59844794"
                                 y3="11.93060909"
                                 z3="22.72467587"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="10.81286211"
                                 y3="12.06936678"
                                 z3="21.98135336"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="12.35168132"
                                 y3="11.23813526"
                                 z3="22.3410161"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="11.18698246"
                                 y3="11.52101882"
                                 z3="23.64844976"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="12.50064268"
                                 y3="17.75775476"
                                 z3="24.51886282"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="11.86932078"
                                 y3="18.79567916"
                                 z3="25.20466782"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="12.17073622"
                                 y3="18.78828873"
                                 z3="26.25543791"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="12.14704282"
                                 y3="19.75610138"
                                 z3="24.76265983"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="10.78350866"
                                 y3="18.67892484"
                                 z3="25.14518587"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="12.12248896"
                                 y3="12.46578766"
                                 z3="26.14330459"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" 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="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:12.7047,14.3743,21.4099;11.5098,14.0802,20.4473;13.3778,16.4345,23.7853;15.503,16.17,21.3616;16.2095,17.0992,20.328;12.0192,15.9274,22.4737;13.8548,15.6011,20.387;14.3213,17.4244,22.3986;14.0459,12.9036,20.9589;16.2791,14.3337,20.931;16.7676,16.2046,22.9071;14.3585,14.7406,23.0378;10.7528,16.4904,22.1892;10.5791,17.3518,22.8369;9.9698,15.7466,22.354;10.7131,16.8099,21.146;14.0336,15.3278,19.004;14.4578,16.209,18.5188;13.0681,15.0903,18.5521;14.7175,14.487,18.8587;13.6697,18.4271,21.6305;14.4261,19.035,21.1317;13.067,19.058,22.2871;13.0283,17.9629,20.8784;13.8267,11.9454,19.9259;13.8155,10.941,20.3542;14.6292,12.0098,19.1888;12.8702,12.1521,19.4473;17.6619,14.3557,20.5839;17.976,13.3581,20.2713;18.2503,14.6799,21.4446;17.8002,15.065,19.7674;17.3119,17.4795,23.2197;18.045,17.3746,24.0224;16.5244,18.1692,23.5354;17.7985,17.8866,22.331;16.2293,15.0671,24.4201;17.4038,15.2104,25.4407;15.6144,12.9117,22.0043;16.3884,11.7029,21.4382;13.4948,13.396,24.3587;12.7899,12.2074,25.4994;16.8322,13.4439,23.3482;15.0108,13.778,25.4284;14.5819,12.0248,23.402;14.9347,16.4958,24.966;12.5857,14.9638,25.0117;12.1978,13.1887,22.9971;18.0637,12.8229,23.7011;18.2518,11.9757,23.0406;18.871,13.5514,23.612;18.015,12.4836,24.737;14.9205,13.8819,26.8387;14.4917,12.9598,27.2365;15.919,14.0392,27.2481;14.2781,14.7257,27.1083;15.1195,10.9271,24.1249;14.312,10.4316,24.6637;15.5912,10.2317,23.4286;15.8595,11.2865,24.8444;15.1395,17.4176,26.0211;15.111,18.4403,25.6369;14.3576,17.2989,26.7764;16.1107,17.2367,26.483;11.2318,14.956,25.4032;10.8899,15.9795,25.567;10.6165,14.492,24.6265;11.1104,14.4046,26.3406;11.5984,11.9306,22.7247;10.8129,12.0694,21.9814;12.3517,11.2381,22.341;11.187,11.521,23.6484;12.5006,17.7578,24.5189;11.8693,18.7957,25.2047;12.1707,18.7883,26.2554;12.147,19.7561,24.7627;10.7835,18.6789,25.1452;12.1225,12.4658,26.1433;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.24185929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.90278235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.40300876</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.21252261</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.92520216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.43295301</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-01-24T04:23:11.077</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.24185314</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.90275240</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.40302771</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">27.21251711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">27.92517537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">43.43296987</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-01-24T04:26:06.338</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="18252">-0.0345205948 0.0435706347 -0.0322037699 0.0760209473 0.0551416476 -0.0343239388 -0.0107769688 -0.0002440720 0.0045021456 -0.0035970778 0.0025705909 -0.0031321084 -0.0001222751 0.0017492796 0.0009513706 0.0021554071 -0.0056747753 0.0021773984 -0.0039855702 -0.0071972744 -0.0068949404 0.0075524074 0.0284538179 -0.0185820056 -0.0142441715 -0.0029549951 0.0104563393 0.0051000372 0.1311578811 -0.0651924225 0.0043378963 -0.0070465246 0.0029410914 -0.0056942908 0.0235664108 -0.0303678447 0.0201190793 -0.0132261482 0.0898739871 -0.0016633747 0.0054000370 -0.0063543936 0.0376426627 -0.0070986261 -0.0194158731 -0.0198965224 -0.0113588822 -0.0020491857 -0.0272143986 0.0309551591 -0.0032267552 -0.0134735764 -0.0154360456 -0.0511989047 -0.0167373576 0.0171467361 0.0052821667 0.0122296821 -0.0105332678 -0.0055071462 -0.0442479445 0.0168258881 -0.0109837688 0.0302651849 0.0156511805 0.0226567316 0.0116100298 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                        z3="22.34089353"/>
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                        id="a72"
                        x3="11.18705455"
                        y3="11.52093898"
                        z3="23.64842618"/>
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                        id="a73"
                        x3="12.50068342"
                        y3="17.75775057"
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                        id="a78"
                        x3="12.1224868"
                        y3="12.46575157"
                        z3="26.14340352"/>
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               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1/rC13H40O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H,1-13H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:12.7047,14.3743,21.4099;11.5099,14.0801,20.4473;13.3779,16.4344,23.7853;15.503,16.17,21.3617;16.2094,17.0992,20.328;12.0192,15.9274,22.4738;13.8548,15.6011,20.387;14.3213,17.4244,22.3986;14.0459,12.9035,20.959;16.2791,14.3337,20.9311;16.7676,16.2045,22.9071;14.3585,14.7406,23.0379;10.7528,16.4904,22.1892;10.5791,17.3519,22.8368;9.9697,15.7467,22.3539;10.7133,16.81,21.1459;14.0335,15.3278,19.004;14.4577,16.2091,18.5187;13.068,15.0902,18.5522;14.7174,14.487,18.8587;13.6697,18.4271,21.6306;14.4261,19.0351,21.1319;13.0669,19.0579,22.2872;13.0283,17.9629,20.8784;13.8268,11.9454,19.9259;13.8157,10.9409,20.3542;14.6292,12.0099,19.1887;12.8702,12.1519,19.4473;17.6619,14.3556,20.5838;17.976,13.358,20.2713;18.2504,14.6799,21.4445;17.8001,15.0648,19.7672;17.3119,17.4794,23.2197;18.045,17.3746,24.0224;16.5244,18.1691,23.5354;17.7985,17.8865,22.331;16.2293,15.067,24.4202;17.4038,15.2104,25.4407;15.6144,12.9117,22.0043;16.3884,11.7029,21.4382;13.4948,13.3959,24.3587;12.7898,12.2074,25.4994;16.8322,13.4439,23.3483;15.0107,13.7781,25.4284;14.5819,12.0248,23.402;14.9347,16.4958,24.966;12.5857,14.9638,25.0117;12.1978,13.1886,22.997;18.0638,12.823,23.7011;18.2518,11.9757,23.0407;18.871,13.5515,23.6119;18.0151,12.4837,24.7371;14.9205,13.8819,26.8387;14.4917,12.9597,27.2366;15.9189,14.0392,27.2481;14.2781,14.7257,27.1083;15.1196,10.9271,24.1249;14.3121,10.4318,24.6639;15.5911,10.2316,23.4286;15.8597,11.2865,24.8443;15.1395,17.4176,26.0211;15.111,18.4403,25.6369;14.3576,17.2989,26.7764;16.1107,17.2368,26.483;11.2317,14.9561,25.4031;10.89,15.9797,25.5669;10.6164,14.4923,24.6264;11.1102,14.4047,26.3405;11.5985,11.9306,22.7246;10.8128,12.0694,21.9814;12.3517,11.2381,22.3409;11.1871,11.5209,23.6484;12.5007,17.7578,24.5188;11.8693,18.7956,25.2047;12.1706,18.7881,26.2555;12.1471,19.7561,24.7629;10.7835,18.6789,25.1451;12.1225,12.4658,26.1434;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">205</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000007</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000748</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000156</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0005745</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000799</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">205</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11109.198093768</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124455365</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">201a|202a|203a|204a|205a|206a|207a|208a|209a|210a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.39516 -0.37632 -0.34744 -0.34097 -0.33095 -0.23577 -0.22342 -0.21853 -0.20252 -0.19880</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-10.7530 -10.2403 -9.4545 -9.2784 -9.0058 -6.4157 -6.0797 -5.9466 -5.5108 -5.4096</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.40663 -0.40501 -0.39881 -0.39696 -0.39053 -0.22996 -0.20218 -0.20045 -0.19578 -0.19431</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-11.0652 -11.0209 -10.8521 -10.8020 -10.6270 -6.2577 -5.5016 -5.4545 -5.3275 -5.2875</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.05588733</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-406.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">4.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">11075.494463 -11049.637478 25.856985 11365.546375 -11337.516219 28.030156 17677.218736 -17632.222346 44.996390</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">149.9188</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">977.564681</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">3470.917479</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">306544.771430 -306061.812091 482.959340 322861.380816 -322250.145066 611.235750 772855.947742 -771017.448788 1838.498954 308886.511256 -308172.458548 714.052709 480850.917290 -479696.300172 1154.617118 493961.110466 -492691.179557 1269.930909</array>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">205</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000007</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000748</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000156</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0005745</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000799</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">205</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11109.198093768</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124455365</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="unrestricted.orbitals.alpha">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">201a|202a|203a|204a|205a|206a|207a|208a|209a|210a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.39516 -0.37632 -0.34744 -0.34097 -0.33095 -0.23577 -0.22342 -0.21853 -0.20252 -0.19880</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-10.7530 -10.2403 -9.4545 -9.2784 -9.0058 -6.4157 -6.0797 -5.9466 -5.5108 -5.4096</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.40663 -0.40501 -0.39881 -0.39696 -0.39053 -0.22996 -0.20218 -0.20045 -0.19578 -0.19431</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-11.0652 -11.0209 -10.8521 -10.8020 -10.6270 -6.2577 -5.5016 -5.4545 -5.3275 -5.2875</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">6.05588733</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-406.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">4.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">11075.494463 -11049.637478 25.856985 11365.546375 -11337.516219 28.030156 17677.218736 -17632.222346 44.996390</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">149.9188</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">977.564681</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">3470.917479</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">306544.771430 -306061.812091 482.959340 322861.380816 -322250.145066 611.235750 772855.947742 -771017.448788 1838.498954 308886.511256 -308172.458548 714.052709 480850.917290 -479696.300172 1154.617118 493961.110466 -492691.179557 1269.930909</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-205</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-201</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
