<?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">node060.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Local memory allocated for RDGRAD: 9 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2023-07-11T08:10:09.412</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">1-5</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">6-20</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">21,24-25,29,32-33,38-39,43-44,51,55,59,63,67,71,75,79,83,87</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">22-23,26-28,30-31,34-37,40-42,45-50,52-54,56-58,60-62,64-66,68-70,72-74,</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>
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                        id="a1"
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                        y3="-2.53306212"
                        z3="0.10879051"/>
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                        y3="-1.74618041"
                        z3="-0.02828029"/>
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                        x3="-0.69138675"
                        y3="2.4912756"
                        z3="-0.14808531"/>
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                        id="a4"
                        x3="2.17660422"
                        y3="1.36209476"
                        z3="-0.00029712"/>
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                        id="a5"
                        x3="-2.66938033"
                        y3="0.09662765"
                        z3="0.10651571"/>
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                        id="a6"
                        x3="-1.60103247"
                        y3="-3.99118052"
                        z3="0.16756686"/>
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                        id="a7"
                        x3="3.18964167"
                        y3="-2.72930908"
                        z3="-0.10888773"/>
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                        id="a8"
                        x3="-1.09964319"
                        y3="3.98902891"
                        z3="-0.3617459"/>
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                        id="a9"
                        x3="3.50466874"
                        y3="2.18548947"
                        z3="0.11873642"/>
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                        id="a10"
                        x3="-4.22829079"
                        y3="0.22639824"
                        z3="0.21977522"/>
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                        id="a11"
                        x3="-2.32365106"
                        y3="-1.51503559"
                        z3="-1.01155731"/>
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                        z3="-1.16815758"/>
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                        z3="1.19040188"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C20H50O15V5">
                  <atomArray count="20 50 15 5" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">734.9125000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/10C2H5O.5O.5V/c10*1-2-3;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,21,11;55,24,12;71,25,13;83,29,14;59,32,15;75,33,16;87,38,17;67,39,18;63,43,19;79,44,20;6;7;8;9;10;1;2;3;4;5/CRV:10*3.1;;;;;;;;;;/rA:90VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHCHHCCHHHHCCHHHCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s1s2;s3s4;s1s2;s2s4;s3s5;s2s4;s3s5;s3s4;s1s5;s11;s21;s21;s12;s13;s24;s24;s25;s14;s29;s29;s15;s16;s32;s33;s32;s33;s17;s18;s39;s38;s39;s19;s20;s44;s43;s43;s44;s25;s38;s21;s51;s51;s51;s24;s55;s55;s55;s32;s59;s59;s59;s43;s63;s63;s63;s39;s67;s67;s67;s25;s71;s71;s71;s33;s75;s75;s75;s44;s79;s79;s79;s29;s83;s83;s83;s38;s87;s87;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </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">5 15 20 50</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="1652" startLine="1652">
                     <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="2299" startLine="2299">
                     <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">5 15 20 50</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="3831" startLine="3831">
                     <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">node060.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: 9 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">node060.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">2023-07-11T08:12:15.887</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.02640339"
                                 y3="-2.53314122"
                                 z3="0.10865051"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="1.97021053"
                                 y3="-1.745968"
                                 z3="-0.02830715"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.69147974"
                                 y3="2.49119329"
                                 z3="-0.14793718"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.1766036"
                                 y3="1.36227803"
                                 z3="-0.00021006"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="-2.66942189"
                                 y3="0.09643062"
                                 z3="0.10660994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60075043"
                                 y3="-3.99134721"
                                 z3="0.16712705"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.18970114"
                                 y3="-2.72907462"
                                 z3="-0.10892785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.09983953"
                                 y3="3.98892226"
                                 z3="-0.36156223"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.5046505"
                                 y3="2.18569058"
                                 z3="0.11890019"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.22831781"
                                 y3="0.22628111"
                                 z3="0.21992576"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.32365654"
                                 y3="-1.51513297"
                                 z3="-1.01160103"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.41098231"
                                 y3="-2.12939455"
                                 z3="-1.16822684"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.79993424"
                                 y3="2.2564894"
                                 z3="1.12478813"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.64676688"
                                 y3="-2.59970277"
                                 z3="1.1902751"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.46362151"
                                 y3="-0.19978955"
                                 z3="-1.18458246"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.93316472"
                                 y3="1.63414747"
                                 z3="1.136272"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.09782826"
                                 y3="-0.21552375"
                                 z3="1.18625939"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-1.750843"
                                 y3="1.20975411"
                                 z3="-1.21640913"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.89121693"
                                 y3="2.1182159"
                                 z3="-1.29292284"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.76969281"
                                 y3="-1.17285671"
                                 z3="1.31510035"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.27409584"
                                 y3="-2.1233923"
                                 z3="-1.87228587"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.68776885"
                                 y3="-1.3477165"
                                 z3="-2.52841151"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.74510168"
                                 y3="-2.84333886"
                                 z3="-2.50871789"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.32749233"
                                 y3="-1.96155496"
                                 z3="-2.57111214"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.07569306"
                                 y3="3.06541128"
                                 z3="2.25520568"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.72384355"
                                 y3="-1.84068743"
                                 z3="-2.83925532"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8394186"
                                 y3="-1.03225208"
                                 z3="-2.83603215"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.18600491"
                                 y3="3.08328552"
                                 z3="2.89373365"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.94825671"
                                 y3="-3.62884823"
                                 z3="2.11997757"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.79741858"
                                 y3="-3.29981546"
                                 z3="2.7315021"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.08739835"
                                 y3="-3.74529052"
                                 z3="2.78970292"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.38158231"
                                 y3="-0.26932923"
                                 z3="-2.26215235"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.60984505"
                                 y3="2.2806164"
                                 z3="2.20036007"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.22690004"
                                 y3="0.60358166"
                                 z3="-2.90606947"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.03084374"
                                 y3="1.51215001"
                                 z3="2.85828226"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.14458302"
                                 y3="-1.15707282"
                                 z3="-2.8592414"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.8752216"
                                 y3="2.84147728"
                                 z3="2.78874016"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.99190116"
                                 y3="-0.20379782"
                                 z3="2.59636653"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-1.71789678"
                                 y3="1.04961512"
                                 z3="-2.62093898"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.67378551"
                                 y3="1.02161332"
                                 z3="-2.9430972"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.64048946"
                                 y3="-1.18337843"
                                 z3="2.92404091"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.15194369"
                                 y3="0.07938037"
                                 z3="-2.86792087"/>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.20239927"
                                 y3="2.78428036"
                                 z3="-2.50383717"/>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-1.55704991"
                                 y3="-1.01303562"
                                 z3="2.70507239"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.70507347"
                                 y3="-1.6311671"
                                 z3="2.99457561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.81281185"
                                 y3="2.11607742"
                                 z3="-3.12099583"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.27088594"
                                 y3="2.9653041"
                                 z3="-3.0487895"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.28096211"
                                 y3="0.02828483"
                                 z3="2.8924726"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.87692499"
                                 y3="2.59247043"
                                 z3="2.83177945"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.2245123"
                                 y3="0.52095344"
                                 z3="2.88024949"/>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-4.38884229"
                                 y3="-2.8112782"
                                 z3="-1.11989251"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.98590455"
                                 y3="-3.60214756"
                                 z3="-0.48571082"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.92567261"
                                 y3="-2.09156383"
                                 z3="-0.4998051"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.09340147"
                                 y3="-3.25615835"
                                 z3="-1.82721374"/>
                           <atom elementType="C"
                                 id="a55"
                                 x3="0.93559318"
                                 y3="-3.14970218"
                                 z3="-3.27706188"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.97874418"
                                 y3="-3.28230425"
                                 z3="-2.97906232"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.39464736"
                                 y3="-4.06355"
                                 z3="-3.02226542"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.89775311"
                                 y3="-3.01249553"
                                 z3="-4.36044718"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.81340157"
                                 y3="-0.32461453"
                                 z3="-1.78459979"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.49239695"
                                 y3="-0.37350351"
                                 z3="-2.63958225"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="5.05135115"
                                 y3="0.56535615"
                                 z3="-1.19889587"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="4.96788751"
                                 y3="-1.2088423"
                                 z3="-1.16408582"/>
                           <atom elementType="C"
                                 id="a63"
                                 x3="1.91482816"
                                 y3="4.09219396"
                                 z3="-2.25389694"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.28128313"
                                 y3="4.75330507"
                                 z3="-1.65908765"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="2.84929891"
                                 y3="3.92364109"
                                 z3="-1.715037"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="2.14040751"
                                 y3="4.58583113"
                                 z3="-3.20231128"/>
                           <atom elementType="C"
                                 id="a67"
                                 x3="-2.4800679"
                                 y3="2.16511483"
                                 z3="-3.29578018"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.07002647"
                                 y3="3.13911673"
                                 z3="-3.01712109"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-2.42834163"
                                 y3="2.06149098"
                                 z3="-4.38235656"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.52903189"
                                 y3="2.14592977"
                                 z3="-2.99316233"/>
                           <atom elementType="C"
                                 id="a71"
                                 x3="1.48273217"
                                 y3="4.46418969"
                                 z3="1.85704828"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.68652204"
                                 y3="4.94726688"
                                 z3="1.28706856"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="1.6905006"
                                 y3="5.06369107"
                                 z3="2.74667537"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="2.38421185"
                                 y3="4.42898902"
                                 z3="1.24205736"/>
                           <atom elementType="C"
                                 id="a75"
                                 x3="-3.70046648"
                                 y3="3.1990036"
                                 z3="1.70220194"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="-3.27919724"
                                 y3="3.97104175"
                                 z3="1.05553661"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-4.44069533"
                                 y3="2.62955291"
                                 z3="1.137568"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.19925965"
                                 y3="3.68190534"
                                 z3="2.54623979"/>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-2.79737968"
                                 y3="-1.40447681"
                                 z3="3.47207137"/>
                           <atom elementType="H"
                                 id="a80"
                                 x3="-3.04034917"
                                 y3="-2.45438647"
                                 z3="3.29525074"/>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-2.64765194"
                                 y3="-1.2568226"
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                           <atom elementType="H"
                                 id="a82"
                                 x3="-3.65293605"
                                 y3="-0.80341353"
                                 z3="3.15385822"/>
                           <atom elementType="C"
                                 id="a83"
                                 x3="1.27197941"
                                 y3="-4.94455337"
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                           <atom elementType="H"
                                 id="a84"
                                 x3="1.50021382"
                                 y3="-5.69807716"
                                 z3="2.21032516"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="0.42102506"
                                 y3="-5.28965267"
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                           <atom elementType="H"
                                 id="a86"
                                 x3="2.13932729"
                                 y3="-4.83327076"
                                 z3="0.79961206"/>
                           <atom elementType="C"
                                 id="a87"
                                 x3="3.32683231"
                                 y3="0.1245209"
                                 z3="3.22125829"/>
                           <atom elementType="H"
                                 id="a88"
                                 x3="3.24002865"
                                 y3="0.16631573"
                                 z3="4.3097497"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="4.06646568"
                                 y3="-0.63490056"
                                 z3="2.95948511"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="3.69618693"
                                 y3="1.08837629"
                                 z3="2.8623369"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a71" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a29 a83" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a75" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a87" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a39 a67" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a43 a63" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a79" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a75 a78" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a79 a82" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a83 a86" order="S"/>
                           <bond atomRefs2="a83 a85" order="S"/>
                           <bond atomRefs2="a87 a90" order="S"/>
                           <bond atomRefs2="a87 a88" order="S"/>
                           <bond atomRefs2="a87 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50O15V5">
                           <atomArray count="20 50 15 5" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">734.9125000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.5O.5V/c10*1-2-3;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,21,11;55,24,12;71,25,13;83,29,14;59,32,15;75,33,16;87,38,17;67,39,18;63,43,19;79,44,20;6;7;8;9;10;1;2;3;4;5/CRV:10*3.1;;;;;;;;;;/rA:90VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHCHHCCHHHHCCHHHCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s1s2;s3s4;s1s2;s2s4;s3s5;s2s4;s3s5;s3s4;s1s5;s11;s21;s21;s12;s13;s24;s24;s25;s14;s29;s29;s15;s16;s32;s33;s32;s33;s17;s18;s39;s38;s39;s19;s20;s44;s43;s43;s44;s25;s38;s21;s51;s51;s51;s24;s55;s55;s55;s32;s59;s59;s59;s43;s63;s63;s63;s39;s67;s67;s67;s25;s71;s71;s71;s33;s75;s75;s75;s44;s79;s79;s79;s29;s83;s83;s83;s38;s87;s87;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05025416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02500673</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00973060</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.04406060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00989928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00897210</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">node060.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">2023-07-11T08:12:17.821</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.02649455"
                                 y3="-2.53306212"
                                 z3="0.10879051"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="1.97016904"
                                 y3="-1.74618041"
                                 z3="-0.02828029"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.69138675"
                                 y3="2.4912756"
                                 z3="-0.14808531"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.17660422"
                                 y3="1.36209476"
                                 z3="-0.00029712"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="-2.66938033"
                                 y3="0.09662765"
                                 z3="0.1065157"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60103247"
                                 y3="-3.99118052"
                                 z3="0.16756686"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.18964167"
                                 y3="-2.72930908"
                                 z3="-0.10888773"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.09964319"
                                 y3="3.98902891"
                                 z3="-0.3617459"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.50466874"
                                 y3="2.18548946"
                                 z3="0.11873642"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.22829079"
                                 y3="0.22639824"
                                 z3="0.21977522"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.32365106"
                                 y3="-1.51503559"
                                 z3="-1.01155731"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.41094036"
                                 y3="-2.12981036"
                                 z3="-1.16815758"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.79993352"
                                 y3="2.25623558"
                                 z3="1.12468868"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.64671187"
                                 y3="-2.59969277"
                                 z3="1.19040188"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.4634231"
                                 y3="-0.2000314"
                                 z3="-1.1846368"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.93334423"
                                 y3="1.63451973"
                                 z3="1.13605793"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.09806422"
                                 y3="-0.21570147"
                                 z3="1.1862266"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-1.75066908"
                                 y3="1.20982236"
                                 z3="-1.21655267"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.89134031"
                                 y3="2.11822407"
                                 z3="-1.29306537"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.76945893"
                                 y3="-1.17241568"
                                 z3="1.31505486"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.27404904"
                                 y3="-2.12320932"
                                 z3="-1.87234595"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.68757727"
                                 y3="-1.34750035"
                                 z3="-2.52852355"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.74505192"
                                 y3="-2.8432096"
                                 z3="-2.50871658"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.3274695"
                                 y3="-1.96214904"
                                 z3="-2.57106991"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.07556886"
                                 y3="3.06480885"
                                 z3="2.25538724"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.72386861"
                                 y3="-1.84147547"
                                 z3="-2.83927421"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.83925668"
                                 y3="-1.03279746"
                                 z3="-2.836088"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.18594485"
                                 y3="3.08215672"
                                 z3="2.89402076"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.94802634"
                                 y3="-3.62881405"
                                 z3="2.12018418"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.79717011"
                                 y3="-3.29983637"
                                 z3="2.73176496"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.08709962"
                                 y3="-3.74512934"
                                 z3="2.78984178"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.38107291"
                                 y3="-0.2695735"
                                 z3="-2.26246613"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.61012828"
                                 y3="2.28112847"
                                 z3="2.19998866"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.22620894"
                                 y3="0.60332848"
                                 z3="-2.90634898"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.03112075"
                                 y3="1.51275052"
                                 z3="2.85802362"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.14391804"
                                 y3="-1.15732301"
                                 z3="-2.85948473"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.87558065"
                                 y3="2.84215836"
                                 z3="2.78830544"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.99253184"
                                 y3="-0.20401891"
                                 z3="2.59636085"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-1.71747797"
                                 y3="1.04949548"
                                 z3="-2.62105939"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.67330685"
                                 y3="1.02209548"
                                 z3="-2.94307335"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.6413347"
                                 y3="-1.18365034"
                                 z3="2.92411649"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.15091192"
                                 y3="0.07896627"
                                 z3="-2.86794369"/>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.20280772"
                                 y3="2.78500096"
                                 z3="-2.50352809"/>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-1.55672319"
                                 y3="-1.01244742"
                                 z3="2.70500128"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.70445446"
                                 y3="-1.63021802"
                                 z3="2.99441063"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.81394305"
                                 y3="2.11741292"
                                 z3="-3.12063234"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.27147557"
                                 y3="2.96570913"
                                 z3="-3.04891105"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.28103558"
                                 y3="0.02899512"
                                 z3="2.89229843"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.87701843"
                                 y3="2.59190396"
                                 z3="2.83168129"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.22513792"
                                 y3="0.52062455"
                                 z3="2.88049863"/>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-4.38894288"
                                 y3="-2.81100649"
                                 z3="-1.12008678"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.98614"
                                 y3="-3.60188311"
                                 z3="-0.48582815"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.92580983"
                                 y3="-2.0912449"
                                 z3="-0.50008661"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.09342988"
                                 y3="-3.25585677"
                                 z3="-1.82749856"/>
                           <atom elementType="C"
                                 id="a55"
                                 x3="0.93578332"
                                 y3="-3.1502949"
                                 z3="-3.27683692"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.97892156"
                                 y3="-3.2827425"
                                 z3="-2.97872527"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.39492602"
                                 y3="-4.06417876"
                                 z3="-3.02198123"/>
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                                 id="a58"
                                 x3="0.898019"
                                 y3="-3.0132139"
                                 z3="-4.36024061"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.81301547"
                                 y3="-0.32487489"
                                 z3="-1.78528682"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.49177871"
                                 y3="-0.37369997"
                                 z3="-2.64045885"/>
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                                 id="a61"
                                 x3="5.05111237"
                                 y3="0.56505618"
                                 z3="-1.19957964"/>
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                                 id="a62"
                                 x3="4.96767206"
                                 y3="-1.20914269"
                                 z3="-1.16487301"/>
                           <atom elementType="C"
                                 id="a63"
                                 x3="1.91437449"
                                 y3="4.09320967"
                                 z3="-2.25267282"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.28011803"
                                 y3="4.75375166"
                                 z3="-1.65799206"/>
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                                 id="a65"
                                 x3="2.84862521"
                                 y3="3.924941"
                                 z3="-1.7133421"/>
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                                 id="a66"
                                 x3="2.1402402"
                                 y3="4.58732466"
                                 z3="-3.20076996"/>
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                                 id="a67"
                                 x3="-2.4802059"
                                 y3="2.16446817"
                                 z3="-3.29613825"/>
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                                 id="a68"
                                 x3="-2.07067011"
                                 y3="3.13873457"
                                 z3="-3.01766104"/>
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                                 id="a69"
                                 x3="-2.42838908"
                                 y3="2.06065112"
                                 z3="-4.38269198"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.52917233"
                                 y3="2.14480643"
                                 z3="-2.99354956"/>
                           <atom elementType="C"
                                 id="a71"
                                 x3="1.48216527"
                                 y3="4.4638567"
                                 z3="1.85772496"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.68573435"
                                 y3="4.94697902"
                                 z3="1.28809295"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="1.68996297"
                                 y3="5.0630354"
                                 z3="2.74756191"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="2.38353392"
                                 y3="4.42913846"
                                 z3="1.24254108"/>
                           <atom elementType="C"
                                 id="a75"
                                 x3="-3.70076902"
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                                 id="a76"
                                 x3="-3.27948663"
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                                 id="a77"
                                 x3="-4.44094189"
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                                 id="a78"
                                 x3="-4.19962308"
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                                 z3="2.54549986"/>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-2.79679902"
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                                 id="a80"
                                 x3="-3.03942633"
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                           <atom elementType="H"
                                 id="a81"
                                 x3="-2.64695023"
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                                 id="a82"
                                 x3="-3.65261082"
                                 y3="-0.80356809"
                                 z3="3.15411354"/>
                           <atom elementType="C"
                                 id="a83"
                                 x3="1.27169364"
                                 y3="-4.94458127"
                                 z3="1.45249435"/>
                           <atom elementType="H"
                                 id="a84"
                                 x3="1.49977257"
                                 y3="-5.69808274"
                                 z3="2.21069743"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="0.4207696"
                                 y3="-5.28962663"
                                 z3="0.86356109"/>
                           <atom elementType="H"
                                 id="a86"
                                 x3="2.13911979"
                                 y3="-4.83341268"
                                 z3="0.79999919"/>
                           <atom elementType="C"
                                 id="a87"
                                 x3="3.32761613"
                                 y3="0.12440841"
                                 z3="3.22086764"/>
                           <atom elementType="H"
                                 id="a88"
                                 x3="3.24115164"
                                 y3="0.16606789"
                                 z3="4.30939174"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="4.06726252"
                                 y3="-0.63488828"
                                 z3="2.9587715"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="3.69673526"
                                 y3="1.08834823"
                                 z3="2.86193107"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a71" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a29 a83" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a75" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a87" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a39 a67" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a43 a63" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a79" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a75 a78" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a79 a82" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a83 a86" order="S"/>
                           <bond atomRefs2="a83 a85" order="S"/>
                           <bond atomRefs2="a87 a90" order="S"/>
                           <bond atomRefs2="a87 a88" order="S"/>
                           <bond atomRefs2="a87 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50O15V5">
                           <atomArray count="20 50 15 5" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">734.9125000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.5O.5V/c10*1-2-3;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,21,11;55,24,12;71,25,13;83,29,14;59,32,15;75,33,16;87,38,17;67,39,18;63,43,19;79,44,20;6;7;8;9;10;1;2;3;4;5/CRV:10*3.1;;;;;;;;;;/rA:90VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHCHHCCHHHHCCHHHCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s1s2;s3s4;s1s2;s2s4;s3s5;s2s4;s3s5;s3s4;s1s5;s11;s21;s21;s12;s13;s24;s24;s25;s14;s29;s29;s15;s16;s32;s33;s32;s33;s17;s18;s39;s38;s39;s19;s20;s44;s43;s43;s44;s25;s38;s21;s51;s51;s51;s24;s55;s55;s55;s32;s59;s59;s59;s43;s63;s63;s63;s39;s67;s67;s67;s25;s71;s71;s71;s33;s75;s75;s75;s44;s79;s79;s79;s29;s83;s83;s83;s38;s87;s87;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05024721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02501463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00969482</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.04405431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00990624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00894065</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">node060.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">2023-07-11T08:10:09.412</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">node060.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">2023-07-11T08:12:15.887</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.02640339"
                                 y3="-2.53314122"
                                 z3="0.10865051"/>
                           <atom elementType="V"
                                 id="a2"
                                 x3="1.97021053"
                                 y3="-1.745968"
                                 z3="-0.02830715"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.69147974"
                                 y3="2.49119329"
                                 z3="-0.14793718"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="2.1766036"
                                 y3="1.36227803"
                                 z3="-0.00021006"/>
                           <atom elementType="V"
                                 id="a5"
                                 x3="-2.66942189"
                                 y3="0.09643062"
                                 z3="0.10660994"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.60075043"
                                 y3="-3.99134721"
                                 z3="0.16712705"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.18970114"
                                 y3="-2.72907462"
                                 z3="-0.10892785"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.09983953"
                                 y3="3.98892226"
                                 z3="-0.36156223"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.5046505"
                                 y3="2.18569058"
                                 z3="0.11890019"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.22831781"
                                 y3="0.22628111"
                                 z3="0.21992576"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.32365654"
                                 y3="-1.51513297"
                                 z3="-1.01160103"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.41098231"
                                 y3="-2.12939455"
                                 z3="-1.16822684"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.79993424"
                                 y3="2.2564894"
                                 z3="1.12478813"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.64676688"
                                 y3="-2.59970277"
                                 z3="1.1902751"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="2.46362151"
                                 y3="-0.19978955"
                                 z3="-1.18458246"/>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.93316472"
                                 y3="1.63414747"
                                 z3="1.136272"/>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.09782826"
                                 y3="-0.21552375"
                                 z3="1.18625939"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-1.750843"
                                 y3="1.20975411"
                                 z3="-1.21640913"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="0.89121693"
                                 y3="2.1182159"
                                 z3="-1.29292284"/>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-1.76969281"
                                 y3="-1.17285671"
                                 z3="1.31510035"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.27409584"
                                 y3="-2.1233923"
                                 z3="-1.87228587"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.68776885"
                                 y3="-1.3477165"
                                 z3="-2.52841151"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.74510168"
                                 y3="-2.84333886"
                                 z3="-2.50871789"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.32749233"
                                 y3="-1.96155496"
                                 z3="-2.57111214"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.07569306"
                                 y3="3.06541128"
                                 z3="2.25520568"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.72384355"
                                 y3="-1.84068743"
                                 z3="-2.83925532"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8394186"
                                 y3="-1.03225208"
                                 z3="-2.83603215"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.18600491"
                                 y3="3.08328552"
                                 z3="2.89373365"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.94825671"
                                 y3="-3.62884823"
                                 z3="2.11997757"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.79741858"
                                 y3="-3.29981546"
                                 z3="2.7315021"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.08739835"
                                 y3="-3.74529052"
                                 z3="2.78970292"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.38158231"
                                 y3="-0.26932923"
                                 z3="-2.26215235"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.60984505"
                                 y3="2.2806164"
                                 z3="2.20036007"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.22690004"
                                 y3="0.60358166"
                                 z3="-2.90606947"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.03084374"
                                 y3="1.51215001"
                                 z3="2.85828226"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.14458302"
                                 y3="-1.15707282"
                                 z3="-2.8592414"/>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.8752216"
                                 y3="2.84147728"
                                 z3="2.78874016"/>
                           <atom elementType="C"
                                 id="a38"
                                 x3="1.99190116"
                                 y3="-0.20379782"
                                 z3="2.59636653"/>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-1.71789678"
                                 y3="1.04961512"
                                 z3="-2.62093898"/>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.67378551"
                                 y3="1.02161332"
                                 z3="-2.9430972"/>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.64048946"
                                 y3="-1.18337843"
                                 z3="2.92404091"/>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.15194369"
                                 y3="0.07938037"
                                 z3="-2.86792087"/>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.20239927"
                                 y3="2.78428036"
                                 z3="-2.50383717"/>
                           <atom elementType="C"
                                 id="a44"
                                 x3="-1.55704991"
                                 y3="-1.01303562"
                                 z3="2.70507239"/>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.70507347"
                                 y3="-1.6311671"
                                 z3="2.99457561"/>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.81281185"
                                 y3="2.11607742"
                                 z3="-3.12099583"/>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.27088594"
                                 y3="2.9653041"
                                 z3="-3.0487895"/>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.28096211"
                                 y3="0.02828483"
                                 z3="2.8924726"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.87692499"
                                 y3="2.59247043"
                                 z3="2.83177945"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.2245123"
                                 y3="0.52095344"
                                 z3="2.88024949"/>
                           <atom elementType="C"
                                 id="a51"
                                 x3="-4.38884229"
                                 y3="-2.8112782"
                                 z3="-1.11989251"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.98590455"
                                 y3="-3.60214756"
                                 z3="-0.48571082"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.92567261"
                                 y3="-2.09156383"
                                 z3="-0.4998051"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.09340147"
                                 y3="-3.25615835"
                                 z3="-1.82721374"/>
                           <atom elementType="C"
                                 id="a55"
                                 x3="0.93559318"
                                 y3="-3.14970218"
                                 z3="-3.27706188"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.97874418"
                                 y3="-3.28230425"
                                 z3="-2.97906232"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.39464736"
                                 y3="-4.06355"
                                 z3="-3.02226542"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.89775311"
                                 y3="-3.01249553"
                                 z3="-4.36044718"/>
                           <atom elementType="C"
                                 id="a59"
                                 x3="4.81340157"
                                 y3="-0.32461453"
                                 z3="-1.78459979"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.49239695"
                                 y3="-0.37350351"
                                 z3="-2.63958225"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="5.05135115"
                                 y3="0.56535615"
                                 z3="-1.19889587"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="4.96788751"
                                 y3="-1.2088423"
                                 z3="-1.16408582"/>
                           <atom elementType="C"
                                 id="a63"
                                 x3="1.91482816"
                                 y3="4.09219396"
                                 z3="-2.25389694"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="1.28128313"
                                 y3="4.75330507"
                                 z3="-1.65908765"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="2.84929891"
                                 y3="3.92364109"
                                 z3="-1.715037"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="2.14040751"
                                 y3="4.58583113"
                                 z3="-3.20231128"/>
                           <atom elementType="C"
                                 id="a67"
                                 x3="-2.4800679"
                                 y3="2.16511483"
                                 z3="-3.29578018"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.07002647"
                                 y3="3.13911673"
                                 z3="-3.01712109"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-2.42834163"
                                 y3="2.06149098"
                                 z3="-4.38235656"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-3.52903189"
                                 y3="2.14592977"
                                 z3="-2.99316233"/>
                           <atom elementType="C"
                                 id="a71"
                                 x3="1.48273217"
                                 y3="4.46418969"
                                 z3="1.85704828"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.68652204"
                                 y3="4.94726688"
                                 z3="1.28706856"/>
                           <atom elementType="H"
                                 id="a73"
                                 x3="1.6905006"
                                 y3="5.06369107"
                                 z3="2.74667537"/>
                           <atom elementType="H"
                                 id="a74"
                                 x3="2.38421185"
                                 y3="4.42898902"
                                 z3="1.24205736"/>
                           <atom elementType="C"
                                 id="a75"
                                 x3="-3.70046648"
                                 y3="3.1990036"
                                 z3="1.70220194"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="-3.27919724"
                                 y3="3.97104175"
                                 z3="1.05553661"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-4.44069533"
                                 y3="2.62955291"
                                 z3="1.137568"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-4.19925965"
                                 y3="3.68190534"
                                 z3="2.54623979"/>
                           <atom elementType="C"
                                 id="a79"
                                 x3="-2.79737968"
                                 y3="-1.40447681"
                                 z3="3.47207137"/>
                           <atom elementType="H"
                                 id="a80"
                                 x3="-3.04034917"
                                 y3="-2.45438647"
                                 z3="3.29525074"/>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-2.64765194"
                                 y3="-1.2568226"
                                 z3="4.54433681"/>
                           <atom elementType="H"
                                 id="a82"
                                 x3="-3.65293605"
                                 y3="-0.80341353"
                                 z3="3.15385822"/>
                           <atom elementType="C"
                                 id="a83"
                                 x3="1.27197941"
                                 y3="-4.94455337"
                                 z3="1.45219043"/>
                           <atom elementType="H"
                                 id="a84"
                                 x3="1.50021382"
                                 y3="-5.69807716"
                                 z3="2.21032516"/>
                           <atom elementType="H"
                                 id="a85"
                                 x3="0.42102506"
                                 y3="-5.28965267"
                                 z3="0.86333335"/>
                           <atom elementType="H"
                                 id="a86"
                                 x3="2.13932729"
                                 y3="-4.83327076"
                                 z3="0.79961206"/>
                           <atom elementType="C"
                                 id="a87"
                                 x3="3.32683231"
                                 y3="0.1245209"
                                 z3="3.22125829"/>
                           <atom elementType="H"
                                 id="a88"
                                 x3="3.24002865"
                                 y3="0.16631573"
                                 z3="4.3097497"/>
                           <atom elementType="H"
                                 id="a89"
                                 x3="4.06646568"
                                 y3="-0.63490056"
                                 z3="2.95948511"/>
                           <atom elementType="H"
                                 id="a90"
                                 x3="3.69618693"
                                 y3="1.08837629"
                                 z3="2.8623369"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a24 a55" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a71" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a29 a83" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a33 a75" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a87" order="S"/>
                           <bond atomRefs2="a38 a50" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a39 a67" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a43 a63" order="S"/>
                           <bond atomRefs2="a43 a46" order="S"/>
                           <bond atomRefs2="a43 a47" order="S"/>
                           <bond atomRefs2="a44 a79" order="S"/>
                           <bond atomRefs2="a44 a48" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a55 a56" order="S"/>
                           <bond atomRefs2="a55 a58" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a67 a68" order="S"/>
                           <bond atomRefs2="a67 a69" order="S"/>
                           <bond atomRefs2="a67 a70" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a75 a78" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a75 a77" order="S"/>
                           <bond atomRefs2="a79 a82" order="S"/>
                           <bond atomRefs2="a79 a81" order="S"/>
                           <bond atomRefs2="a79 a80" order="S"/>
                           <bond atomRefs2="a83 a84" order="S"/>
                           <bond atomRefs2="a83 a86" order="S"/>
                           <bond atomRefs2="a83 a85" order="S"/>
                           <bond atomRefs2="a87 a90" order="S"/>
                           <bond atomRefs2="a87 a88" order="S"/>
                           <bond atomRefs2="a87 a89" order="S"/>
                        </bondArray>
                        <formula concise="C20H50O15V5">
                           <atomArray count="20 50 15 5" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">734.9125000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/10C2H5O.5O.5V/c10*1-2-3;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,21,11;55,24,12;71,25,13;83,29,14;59,32,15;75,33,16;87,38,17;67,39,18;63,43,19;79,44,20;6;7;8;9;10;1;2;3;4;5/CRV:10*3.1;;;;;;;;;;/rA:90VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHCHHCCHHHHCCHHHCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s1s2;s3s4;s1s2;s2s4;s3s5;s2s4;s3s5;s3s4;s1s5;s11;s21;s21;s12;s13;s24;s24;s25;s14;s29;s29;s15;s16;s32;s33;s32;s33;s17;s18;s39;s38;s39;s19;s20;s44;s43;s43;s44;s25;s38;s21;s51;s51;s51;s24;s55;s55;s55;s32;s59;s59;s59;s43;s63;s63;s63;s39;s67;s67;s67;s25;s71;s71;s71;s33;s75;s75;s75;s44;s79;s79;s79;s29;s83;s83;s83;s38;s87;s87;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05025416</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02500673</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00973060</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.04406060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00989928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00897210</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">2023-07-11T08:12:17.821</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05024721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02501463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00969482</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.04405431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00990624</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00894065</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2023-07-11T08:16:33.563</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="24300">0.0010235328 0.0047836339 -0.0792838668 -0.0799609762 -0.0345882752 0.0136325442 -0.0047918039 0.0102462375 0.0089516983 -0.0024925653 0.0051257628 0.0048184103 0.0190294244 -0.0148355628 0.0130012650 0.0104751016 -0.0082237044 -0.0088622675 0.0132171865 0.0120204542 0.0017417579 -0.0192100489 -0.0057930885 0.0214741109 0.0071733764 -0.0197655875 0.0237789621 -0.0033111488 -0.0084841520 -0.0187860938 -0.0281294088 -0.0151587263 -0.0140842842 -0.0067003632 -0.0087579349 -0.0010165565 -0.0103206029 -0.0189933576 -0.0073100256 -0.0445581391 0.0030286788 0.0122641473 -0.0134835124 0.0508769621 0.0025435254 0.0207813710 0.0326702868 -0.0530135952 0.0331628003 0.0143598238 -0.0083127226 -0.0038774260 0.0204142558 0.0061085770 0.0198647172 0.0049703153 0.0205411010 -0.0005181559 -0.0056786855 0.0190418722 0.0113975911 0.0017367432 0.0026981512 0.0026037841 0.0069819831 -0.0040248072 -0.0192404384 0.0100239194 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                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a75" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a38 a87" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a67" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a43 a63" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a79" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C20H50O15V5">
                  <atomArray count="20 50 15 5" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">734.9125000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/10C2H5O.5O.5V/c10*1-2-3;;;;;;;;;;/h10*2H2,1H3;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:51,21,11;55,24,12;71,25,13;83,29,14;59,32,15;75,33,16;87,38,17;67,39,18;63,43,19;79,44,20;6;7;8;9;10;1;2;3;4;5/CRV:10*3.1;;;;;;;;;;/rA:90VVVVVO1O1O1O1O1O3O3O3O3O3O3O3O3O3O3CHHCCHHHCHHCCHHHHCCHHHCCHHHHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHHCHHH/rB:;;;;s1;s2;s3;s4;s5;s1s5;s1s2;s3s4;s1s2;s2s4;s3s5;s2s4;s3s5;s3s4;s1s5;s11;s21;s21;s12;s13;s24;s24;s25;s14;s29;s29;s15;s16;s32;s33;s32;s33;s17;s18;s39;s38;s39;s19;s20;s44;s43;s43;s44;s25;s38;s21;s51;s51;s51;s24;s55;s55;s55;s32;s59;s59;s59;s43;s63;s63;s63;s39;s67;s67;s67;s25;s71;s71;s71;s33;s75;s75;s75;s44;s79;s79;s79;s29;s83;s83;s83;s38;s87;s87;s87;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">1610</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1610</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">0.0000005</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">0.0001321</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">0.0000111</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">0.0009653</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">0.0000495</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">1610</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1610</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">10038.204382653</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.118282085</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">-0.25747 -0.25627 -0.24490 -0.24375 -0.24189 -0.04495 -0.04435 -0.04243 -0.04205 -0.03924</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.0061 -6.9736 -6.6640 -6.6329 -6.5823 -1.2233 -1.2068 -1.1546 -1.1442 -1.0678</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">196a|197a|198a|199a|200a|201a|202a|203a|204a|205a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.30290 -0.29967 -0.29572 -0.29337 -0.28905 -0.05027 -0.03424 -0.03371 -0.02644 -0.02431</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.2424 -8.1546 -8.0470 -7.9830 -7.8656 -1.3679 -0.9318 -0.9173 -0.7194 -0.6615</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">8.81277053</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">405.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-405.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-17.841995 17.957473 0.115478 -4.012026 4.309831 0.297805 3.620963 -3.638441 -0.017478</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">0.8131</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-220.307118</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">39.385124</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7717.503602 -7952.347945 -234.844343 8102.002673 -8333.867728 -231.865055 4279.151170 -4473.363126 -194.211957 188.547153 -187.125844 1.421309 -212.940196 213.015912 0.075716 -82.758217 84.207242 1.449025</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">1610</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1610</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">0.0000005</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">0.0001321</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">0.0000111</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">0.0009653</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">0.0000495</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">1610</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">205</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1610</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">10038.204382653</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.118282085</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">-0.25747 -0.25627 -0.24490 -0.24375 -0.24189 -0.04495 -0.04435 -0.04243 -0.04205 -0.03924</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.0061 -6.9736 -6.6640 -6.6329 -6.5823 -1.2233 -1.2068 -1.1546 -1.1442 -1.0678</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">196a|197a|198a|199a|200a|201a|202a|203a|204a|205a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.30290 -0.29967 -0.29572 -0.29337 -0.28905 -0.05027 -0.03424 -0.03371 -0.02644 -0.02431</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-8.2424 -8.1546 -8.0470 -7.9830 -7.8656 -1.3679 -0.9318 -0.9173 -0.7194 -0.6615</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">8.81277053</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">405.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-405.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-17.841995 17.957473 0.115478 -4.012026 4.309831 0.297805 3.620963 -3.638441 -0.017478</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">0.8131</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-220.307118</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">39.385124</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7717.503602 -7952.347945 -234.844343 8102.002673 -8333.867728 -231.865055 4279.151170 -4473.363126 -194.211957 188.547153 -187.125844 1.421309 -212.940196 213.015912 0.075716 -82.758217 84.207242 1.449025</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">1-200</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
