<?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">node032.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">2024-02-08T17:02:49.778</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">1,3,36,38,40,73</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">2,4-11,37,39,41-47,72</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">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">12,16,20,24,28,32,48,52,56,60,64,68</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">13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67,69-71,74</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="4">v o c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="0.76218723"
                        y3="-2.12817981"
                        z3="-0.61698277"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.2417778"
                        y3="-3.55725862"
                        z3="-1.11880927"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.54174331"
                        y3="0.55838725"
                        z3="-2.0314871"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.93640884"
                        y3="0.96087371"
                        z3="-3.51730156"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.14783441"
                        y3="-2.54201861"
                        z3="-0.18596848"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.05303568"
                        y3="-1.34609373"
                        z3="-2.33596388"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.28940341"
                        y3="-0.15409793"
                        z3="-1.37910664"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.46027449"
                        y3="-1.08542477"
                        z3="-0.78490235"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.39787352"
                        y3="1.09916713"
                        z3="-2.04464161"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.9604648"
                        y3="2.28414171"
                        z3="-1.07635975"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.03585666"
                        y3="-0.03283644"
                        z3="0.10956365"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79096332"
                        y3="-3.51781668"
                        z3="-0.93782985"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.87786086"
                        y3="-3.45498314"
                        z3="-0.79769224"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.44504832"
                        y3="-4.51643749"
                        z3="-0.63483109"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.58013208"
                        y3="-3.40668169"
                        z3="-2.00884726"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.65595396"
                        y3="-1.61750929"
                        z3="-3.56517282"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.08483484"
                        y3="-1.51308451"
                        z3="-4.36908432"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.05620682"
                        y3="-2.63865618"
                        z3="-3.56799125"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47438346"
                        y3="-0.91998445"
                        z3="-3.77949142"/>
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                        id="a20"
                        x3="-3.11782534"
                        y3="-0.81586645"
                        z3="-2.28404056"/>
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                        id="a21"
                        x3="-3.51495651"
                        y3="-0.09870869"
                        z3="-3.01581185"/>
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                        id="a22"
                        x3="-3.94610714"
                        y3="-1.28666551"
                        z3="-1.74199709"/>
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                        id="a23"
                        x3="-2.57180653"
                        y3="-1.58679169"
                        z3="-2.84117521"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.42935942"
                        y3="-1.33573498"
                        z3="-1.75406496"/>
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                        id="a25"
                        x3="4.42481639"
                        y3="-1.12178231"
                        z3="-1.34281815"/>
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                        id="a26"
                        x3="3.29342568"
                        y3="-0.69803195"
                        z3="-2.63638933"/>
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                        id="a27"
                        x3="3.38366714"
                        y3="-2.38557802"
                        z3="-2.06714156"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.72121052"
                        y3="2.21953751"
                        z3="-2.8121412"/>
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                        id="a29"
                        x3="2.76884161"
                        y3="2.49719008"
                        z3="-2.64402667"/>
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                        y3="3.07843649"
                        z3="-2.56489567"/>
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                        id="a31"
                        x3="1.56850023"
                        y3="1.99166787"
                        z3="-3.87537764"/>
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                        x3="-2.07933148"
                        y3="2.97708851"
                        z3="-1.54641587"/>
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                        id="a33"
                        x3="-2.28868269"
                        y3="3.83389737"
                        z3="-0.89461725"/>
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                        id="a34"
                        x3="-2.96719593"
                        y3="2.33564484"
                        z3="-1.57906483"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.88759893"
                        y3="3.33166873"
                        z3="-2.567696"/>
                  <atom elementType="V"
                        id="a36"
                        x3="-0.65866718"
                        y3="2.06842059"
                        z3="0.90621603"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-1.08984971"
                        y3="3.5020796"
                        z3="1.43473403"/>
                  <atom elementType="V"
                        id="a38"
                        x3="2.18813055"
                        y3="0.81816274"
                        z3="-0.2163423"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.65451561"
                        y3="1.37928738"
                        z3="-0.45436692"/>
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                        id="a40"
                        x3="0.67592215"
                        y3="-0.62784864"
                        z3="2.34249262"/>
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                        x3="1.10345549"
                        y3="-1.02300254"
                        z3="3.81884622"/>
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                        id="a42"
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                        z3="0.49400996"/>
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                        x3="-0.08213653"
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                        z3="2.62818589"/>
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                        id="a44"
                        x3="2.35697076"
                        y3="0.24124664"
                        z3="1.69324733"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-2.34543624"
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                        id="a46"
                        x3="-1.19251777"
                        y3="-1.31593254"
                        z3="2.29040639"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.21735528"
                        y3="-2.27200444"
                        z3="1.33321143"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.61670008"
                        y3="3.74488163"
                        z3="0.13926585"/>
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                        z3="-0.18818121"/>
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                        id="a50"
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                        y3="4.12452533"
                        z3="-0.66957697"/>
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                        id="a51"
                        x3="1.4824134"
                        y3="4.40912885"
                        z3="1.00326737"/>
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                        id="a52"
                        x3="-0.95132522"
                        y3="1.34618654"
                        z3="3.71901163"/>
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                        id="a53"
                        x3="-0.45096494"
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                        id="a54"
                        x3="-1.22370379"
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                        z3="3.83420106"/>
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                        id="a55"
                        x3="-1.86580318"
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                        z3="3.5730529"/>
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                        id="a57"
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                        id="a58"
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                        id="a59"
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                        x3="-3.64198407"
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                        id="a67"
                        x3="-1.00801957"
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                        id="a68"
                        x3="2.47660977"
                        y3="-2.801034"
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                        x3="-3.68995891"
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                        x3="-1.91854526"
                        y3="-0.8058961"
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                        id="a74"
                        x3="-3.69590818"
                        y3="-2.37109834"
                        z3="1.06341195"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a73" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
               </bondArray>
               <formula concise="C12H37O19V6">
                  <atomArray count="12 37 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rC12H37O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H,1-12H3">
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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="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 37</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [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="1492" startLine="1492">
                     <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="2052" startLine="2052">
                     <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="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 37</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [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="3424" startLine="3424">
                     <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">node032.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">node032.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">2024-02-08T17:04:54.605</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 z3="-1.11880537"/>
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                                 z3="-1.37912378"/>
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                           <bond atomRefs2="a28 a29" order="S"/>
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                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
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                           <bond atomRefs2="a36 a43" order="S"/>
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                     </list>
                     <list cmlx:templateRef="centnuclcharge">
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               </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">node032.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
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                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
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                  </module>
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                                 id="a70"
                                 x3="3.27706908"
                                 y3="-2.10604983"
                                 z3="1.37129897"/>
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                                 id="a71"
                                 x3="2.53239632"
                                 y3="-2.98814125"
                                 z3="2.72605486"/>
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                                 id="a72"
                                 x3="-3.68995891"
                                 y3="-1.45326653"
                                 z3="0.78338281"/>
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                                 id="a73"
                                 x3="-1.91854526"
                                 y3="-0.80589609"
                                 z3="0.48675494"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-3.69590818"
                                 y3="-2.37109834"
                                 z3="1.06341195"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a73" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                        </bondArray>
                        <formula concise="C12H37O19V6">
                           <atomArray count="12 37 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rC12H37O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H,1-12H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:74nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOVH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;/rC:.7622,-2.1282,-.617;1.2418,-3.5573,-1.1188;-.5417,.5584,-2.0315;-.9364,.9609,-3.5173;-1.1478,-2.542,-.186;.053,-1.3461,-2.336;-2.2894,-.1541,-1.3791;2.4603,-1.0854,-.7849;1.3979,1.0992,-2.0446;-.9605,2.2841,-1.0764;.0359,-.0328,.1096;-1.791,-3.5178,-.9378;-2.8779,-3.455,-.7977;-1.445,-4.5164,-.6348;-1.5801,-3.4067,-2.0088;.656,-1.6175,-3.5652;-.0848,-1.5131,-4.3691;1.0562,-2.6387,-3.568;1.4744,-.92,-3.7795;-3.1178,-.8159,-2.284;-3.515,-.0987,-3.0158;-3.9461,-1.2867,-1.742;-2.5718,-1.5868,-2.8412;3.4294,-1.3357,-1.7541;4.4248,-1.1218,-1.3428;3.2934,-.698,-2.6364;3.3837,-2.3856,-2.0671;1.7212,2.2195,-2.8121;2.7688,2.4972,-2.644;1.0863,3.0784,-2.5649;1.5685,1.9917,-3.8754;-2.0793,2.9771,-1.5464;-2.2887,3.8339,-.8946;-2.9672,2.3356,-1.5791;-1.8876,3.3317,-2.5677;-.6587,2.0684,.9062;-1.0898,3.5021,1.4347;2.1881,.8182,-.2163;3.6545,1.3793,-.4544;.6759,-.6278,2.3425;1.1035,-1.023,3.8188;1.2741,2.4419,.494;-.0821,1.2054,2.6282;2.357,.2412,1.6932;-2.3454,1.0489,1.1205;-1.1925,-1.3159,2.2904;1.2174,-2.272,1.3332;1.6167,3.7449,.1393;2.6624,3.7821,-.1882;.9798,4.1245,-.6696;1.4824,4.4091,1.0033;-.9513,1.3462,3.719;-.451,.9929,4.629;-1.2237,2.4024,3.8342;-1.8658,.7617,3.5731;2.9638,1.1457,2.5747;3.147,.6473,3.5345;3.9146,1.4873,2.1478;2.3236,2.0169,2.7501;-3.642,1.5454,1.035;-4.0639,1.4015,.0321;-4.2892,1.0066,1.7377;-3.651,2.6166,1.2729;-1.4153,-2.5947,2.8011;-2.4954,-2.7937,2.8414;-.9357,-3.3594,2.1796;-1.008,-2.6639,3.8176;2.4766,-2.801,1.6467;2.623,-3.7408,1.1003;3.2771,-2.106,1.3713;2.5324,-2.9881,2.7261;-3.69,-1.4533,.7834;-1.9185,-.8059,.4868;-3.6959,-2.3711,1.0634;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08680545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03163755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.17502119</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.06873756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03219467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.15354016</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">node032.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">2024-02-08T17:02:49.778</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">node032.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">2024-02-08T17:04:54.605</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
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                                 id="a1"
                                 x3="0.76220144"
                                 y3="-2.12818624"
                                 z3="-0.61697661"/>
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                                 id="a2"
                                 x3="1.24179359"
                                 y3="-3.55726471"
                                 z3="-1.11880537"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.54172643"
                                 y3="0.5583895"
                                 z3="-2.03149682"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.9363877"
                                 y3="0.96087073"
                                 z3="-3.51731487"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.14783585"
                                 y3="-2.542017"
                                 z3="-0.18596295"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.05303593"
                                 y3="-1.34610054"
                                 z3="-2.33596028"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.28939138"
                                 y3="-0.1540767"
                                 z3="-1.37912378"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.4602758"
                                 y3="-1.08544174"
                                 z3="-0.78489323"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.39785167"
                                 y3="1.09915323"
                                 z3="-2.04464677"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.9604453"
                                 y3="2.28416737"
                                 z3="-1.07636679"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.0358957"
                                 y3="-0.03284326"
                                 z3="0.10954993"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.79094132"
                                 y3="-3.51783578"
                                 z3="-0.93781703"/>
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                                 x3="-2.87784396"
                                 y3="-3.45501013"
                                 z3="-0.7977072"/>
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                                 id="a14"
                                 x3="-1.44503465"
                                 y3="-4.51644962"
                                 z3="-0.63478339"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.58007416"
                                 y3="-3.4067273"
                                 z3="-2.00883056"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.65593324"
                                 y3="-1.61751441"
                                 z3="-3.5651785"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.08487128"
                                 y3="-1.51309662"
                                 z3="-4.36907704"/>
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                                 id="a18"
                                 x3="1.05619664"
                                 y3="-2.63865753"
                                 z3="-3.56800247"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.47435186"
                                 y3="-0.91998171"
                                 z3="-3.77951851"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.11780572"
                                 y3="-0.81584806"
                                 z3="-2.28405965"/>
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                                 id="a21"
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                                 z3="-3.01585533"/>
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                                 y3="-1.28662879"
                                 z3="-1.74202555"/>
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                                 x3="-2.57179093"
                                 y3="-1.58679762"
                                 z3="-2.84116684"/>
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                                 id="a24"
                                 x3="3.42936022"
                                 y3="-1.33574992"
                                 z3="-1.75405583"/>
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                                 x3="4.42481636"
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                                 x3="3.38367316"
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                                 z3="-2.0671292"/>
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                                 x3="1.72118313"
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                                 z3="-2.81214876"/>
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                                 z3="-2.64403163"/>
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                                 id="a31"
                                 x3="1.56847431"
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                                 z3="-3.87538322"/>
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                                 id="a32"
                                 x3="-2.07932579"
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                                 z3="-1.54638332"/>
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                                 x3="-2.28865256"
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                                 z3="-0.89457613"/>
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                                 x3="-1.88763494"
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                                 x3="-1.08983799"
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                                 x3="2.18810173"
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                                 z3="-0.2163291"/>
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                                 x3="3.65448992"
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                                 x3="0.67590745"
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                                 x3="1.10344972"
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                                 x3="-1.19251536"
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                                 x3="1.21735227"
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                                 x3="-0.45097931"
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                                 x3="-1.22371019"
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                                 id="a55"
                                 x3="-1.86580341"
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                                 id="a56"
                                 x3="2.96383079"
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                                 id="a57"
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                                 x3="3.91465713"
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                           <atom elementType="H"
                                 id="a59"
                                 x3="2.32364037"
                                 y3="2.01691612"
                                 z3="2.75005674"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.64198091"
                                 y3="1.54536761"
                                 z3="1.03501005"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.06391212"
                                 y3="1.40143391"
                                 z3="0.03210132"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.28916493"
                                 y3="1.00660201"
                                 z3="1.73773575"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.65101375"
                                 y3="2.61655261"
                                 z3="1.27289992"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.41528559"
                                 y3="-2.59465762"
                                 z3="2.80104241"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.49536079"
                                 y3="-2.79374111"
                                 z3="2.8413333"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.93566301"
                                 y3="-3.3594048"
                                 z3="2.17962033"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-1.00808281"
                                 y3="-2.6638855"
                                 z3="3.81759253"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.47660139"
                                 y3="-2.80104457"
                                 z3="1.64665272"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.62300674"
                                 y3="-3.74078707"
                                 z3="1.10034592"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.27706953"
                                 y3="-2.10607051"
                                 z3="1.37129554"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.53239618"
                                 y3="-2.98815108"
                                 z3="2.72605436"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.68993788"
                                 y3="-1.45323467"
                                 z3="0.7833751"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-1.91852482"
                                 y3="-0.80588931"
                                 z3="0.48674868"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="-3.69590966"
                                 y3="-2.37108938"
                                 z3="1.06333201"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a73" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a74" order="S"/>
                        </bondArray>
                        <formula concise="C12H37O19V6">
                           <atomArray count="12 37 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rC12H37O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H,1-12H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:74nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOVH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;/rC:.7622,-2.1282,-.617;1.2418,-3.5573,-1.1188;-.5417,.5584,-2.0315;-.9364,.9609,-3.5173;-1.1478,-2.542,-.186;.053,-1.3461,-2.336;-2.2894,-.1541,-1.3791;2.4603,-1.0854,-.7849;1.3979,1.0992,-2.0446;-.9604,2.2842,-1.0764;.0359,-.0328,.1095;-1.7909,-3.5178,-.9378;-2.8778,-3.455,-.7977;-1.445,-4.5164,-.6348;-1.5801,-3.4067,-2.0088;.6559,-1.6175,-3.5652;-.0849,-1.5131,-4.3691;1.0562,-2.6387,-3.568;1.4744,-.92,-3.7795;-3.1178,-.8158,-2.2841;-3.5149,-.0987,-3.0159;-3.9461,-1.2866,-1.742;-2.5718,-1.5868,-2.8412;3.4294,-1.3357,-1.7541;4.4248,-1.1218,-1.3428;3.2934,-.6981,-2.6364;3.3837,-2.3856,-2.0671;1.7212,2.2195,-2.8121;2.7688,2.4972,-2.644;1.0863,3.0784,-2.5649;1.5685,1.9916,-3.8754;-2.0793,2.9771,-1.5464;-2.2887,3.8339,-.8946;-2.9672,2.3357,-1.579;-1.8876,3.3317,-2.5677;-.6586,2.0684,.9062;-1.0898,3.5021,1.4347;2.1881,.8181,-.2163;3.6545,1.3793,-.4544;.6759,-.6278,2.3425;1.1034,-1.023,3.8189;1.274,2.4419,.494;-.0821,1.2055,2.6282;2.357,.2413,1.6932;-2.3454,1.0488,1.1205;-1.1925,-1.3159,2.2904;1.2174,-2.272,1.3332;1.6167,3.7449,.1393;2.6624,3.7821,-.1882;.9798,4.1245,-.6696;1.4824,4.4091,1.0033;-.9513,1.3462,3.719;-.451,.993,4.629;-1.2237,2.4024,3.8342;-1.8658,.7617,3.5731;2.9638,1.1457,2.5747;3.1471,.6473,3.5345;3.9147,1.4873,2.1477;2.3236,2.0169,2.7501;-3.642,1.5454,1.035;-4.0639,1.4014,.0321;-4.2892,1.0066,1.7377;-3.651,2.6166,1.2729;-1.4153,-2.5947,2.801;-2.4954,-2.7937,2.8413;-.9357,-3.3594,2.1796;-1.0081,-2.6639,3.8176;2.4766,-2.801,1.6467;2.623,-3.7408,1.1003;3.2771,-2.1061,1.3713;2.5324,-2.9882,2.7261;-3.6899,-1.4532,.7834;-1.9185,-.8059,.4867;-3.6959,-2.3711,1.0633;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08681076</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03163418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.17502570</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.06874233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03219164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.15354413</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">2024-02-08T17:04:56.697</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08680545</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03163755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.17502119</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.06873756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03219467</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.15354016</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-02-08T17:07:36.540</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        x3="-2.49535373"
                        y3="-2.79373257"
                        z3="2.84141218"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.93570098"
                        y3="-3.35942483"
                        z3="2.17961249"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-1.00801957"
                        y3="-2.66388884"
                        z3="3.81758216"/>
                  <atom elementType="C"
                        id="a68"
                        x3="2.47660977"
                        y3="-2.801034"
                        z3="1.64665293"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.62302958"
                        y3="-3.74077578"
                        z3="1.10034989"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.27706908"
                        y3="-2.10604983"
                        z3="1.37129897"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.53239632"
                        y3="-2.98814125"
                        z3="2.72605486"/>
                  <atom elementType="O"
                        id="a72"
                        x3="-3.68995891"
                        y3="-1.45326653"
                        z3="0.78338281"/>
                  <atom elementType="V"
                        id="a73"
                        x3="-1.91854526"
                        y3="-0.80589609"
                        z3="0.48675494"/>
                  <atom elementType="H"
                        id="a74"
                        x3="-3.69590818"
                        y3="-2.37109834"
                        z3="1.06341195"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a73" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
               </bondArray>
               <formula concise="C12H37O19V6">
                  <atomArray count="12 37 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/12CH3O.H2O.6O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;1H2;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1/p-1/rC12H37O19V6/c1-20-32(13)21(2)34(15)24(5)33(20,14)25(6)35(16,22(32)3)27(8)36(17,23(32)4,26(34)7)31(12)37(18,19,28(33)9,29(34)10)30(35)11/h18H,1-12H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;72;2;4;11;37;39;41;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:74nVO1VO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOVH/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s11s45s46s72;s72;/rC:.7622,-2.1282,-.617;1.2418,-3.5573,-1.1188;-.5417,.5584,-2.0315;-.9364,.9609,-3.5173;-1.1478,-2.542,-.186;.053,-1.3461,-2.336;-2.2894,-.1541,-1.3791;2.4603,-1.0854,-.7849;1.3979,1.0992,-2.0446;-.9605,2.2841,-1.0764;.0359,-.0328,.1096;-1.791,-3.5178,-.9378;-2.8779,-3.455,-.7977;-1.445,-4.5164,-.6348;-1.5801,-3.4067,-2.0088;.656,-1.6175,-3.5652;-.0848,-1.5131,-4.3691;1.0562,-2.6387,-3.568;1.4744,-.92,-3.7795;-3.1178,-.8159,-2.284;-3.515,-.0987,-3.0158;-3.9461,-1.2867,-1.742;-2.5718,-1.5868,-2.8412;3.4294,-1.3357,-1.7541;4.4248,-1.1218,-1.3428;3.2934,-.698,-2.6364;3.3837,-2.3856,-2.0671;1.7212,2.2195,-2.8121;2.7688,2.4972,-2.644;1.0863,3.0784,-2.5649;1.5685,1.9917,-3.8754;-2.0793,2.9771,-1.5464;-2.2887,3.8339,-.8946;-2.9672,2.3356,-1.5791;-1.8876,3.3317,-2.5677;-.6587,2.0684,.9062;-1.0898,3.5021,1.4347;2.1881,.8182,-.2163;3.6545,1.3793,-.4544;.6759,-.6278,2.3425;1.1035,-1.023,3.8188;1.2741,2.4419,.494;-.0821,1.2054,2.6282;2.357,.2412,1.6932;-2.3454,1.0489,1.1205;-1.1925,-1.3159,2.2904;1.2174,-2.272,1.3332;1.6167,3.7449,.1393;2.6624,3.7821,-.1882;.9798,4.1245,-.6696;1.4824,4.4091,1.0033;-.9513,1.3462,3.719;-.451,.9929,4.629;-1.2237,2.4024,3.8342;-1.8658,.7617,3.5731;2.9638,1.1457,2.5747;3.147,.6473,3.5345;3.9146,1.4873,2.1478;2.3236,2.0169,2.7501;-3.642,1.5454,1.035;-4.0639,1.4015,.0321;-4.2892,1.0066,1.7377;-3.651,2.6166,1.2729;-1.4153,-2.5947,2.8011;-2.4954,-2.7937,2.8414;-.9357,-3.3594,2.1796;-1.008,-2.6639,3.8176;2.4766,-2.801,1.6467;2.623,-3.7408,1.1003;3.2771,-2.106,1.3713;2.5324,-2.9881,2.7261;-3.69,-1.4533,.7834;-1.9185,-.8059,.4868;-3.6959,-2.3711,1.0634;/R:/0/N:24,28,56,48,16,68,32,52,12,20,64,60,39,2,4,41,37,72,11,8,9,44,42,6,47,10,43,5,7,46,45,38,1,3,40,36,73/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(14,15,16,17)(20,21,22,23)(24,25,26,27)(28,29,30,31)(33,34,35,36)/CRV:13.1,14.1,15.1,16.1,17.1,19.1,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,37.6</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">1453</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">204</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1453</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">204</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">0.0000006</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">0.0000212</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">0.0000120</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">0.0001323</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">0.0000652</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">1453</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">204</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1453</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">204</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10749.466044003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.120139369</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">200a|201a|202a|203a|204a|205a|206a|207a|208a|209a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.00584 -0.00491 0.00436 0.00785 0.01703 0.17246 0.17565 0.17640 0.17879 0.17923</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-0.1588 -0.1335 0.1187 0.2136 0.4634 4.6929 4.7798 4.8002 4.8652 4.8770</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">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.06414 -0.06318 -0.06024 -0.05655 -0.05547 0.19287 0.19554 0.19637 0.20051 0.20093</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-1.7453 -1.7193 -1.6391 -1.5387 -1.5094 5.2482 5.3210 5.3435 5.4561 5.4676</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">15.82474624</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">399.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-401.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">7.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.426287 -27.671247 -0.244960 -12.845673 12.807794 -0.037879 61.262524 -62.176596 -0.914073</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.4072</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-256.954090</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">6.718788</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4987.567867 -5245.686942 -258.119075 4962.999202 -5217.571579 -254.572377 4944.577001 -5202.747817 -258.170816 3.576255 -0.766177 2.810078 -10.768392 9.311535 -1.456857 9.653621 -10.533002 -0.879382</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">1453</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">204</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1453</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">204</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">0.0000006</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">0.0000212</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">0.0000120</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">0.0001323</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">0.0000652</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">1453</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">204</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1453</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">204</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10749.466044003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.120139369</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">200a|201a|202a|203a|204a|205a|206a|207a|208a|209a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.00584 -0.00491 0.00436 0.00785 0.01703 0.17246 0.17565 0.17640 0.17879 0.17923</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-0.1588 -0.1335 0.1187 0.2136 0.4634 4.6929 4.7798 4.8002 4.8652 4.8770</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">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.06414 -0.06318 -0.06024 -0.05655 -0.05547 0.19287 0.19554 0.19637 0.20051 0.20093</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-1.7453 -1.7193 -1.6391 -1.5387 -1.5094 5.2482 5.3210 5.3435 5.4561 5.4676</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">15.82474624</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">399.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-401.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-2.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">7.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">27.426287 -27.671247 -0.244960 -12.845673 12.807794 -0.037879 61.262524 -62.176596 -0.914073</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.4072</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-256.954090</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">6.718788</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4987.567867 -5245.686942 -258.119075 4962.999202 -5217.571579 -254.572377 4944.577001 -5202.747817 -258.170816 3.576255 -0.766177 2.810078 -10.768392 9.311535 -1.456857 9.653621 -10.533002 -0.879382</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">1-204</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">1-197</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
