<?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">node059.lawrence</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Local memory allocated for RDGRAD: 8 MiB</scalar>
               </parameter>
               <parameter dictRef="cc:date">
                  <scalar dataType="xsd:date">2024-02-16T15:11:41.426</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,4,37,39,41</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,5-12,38,40,42-48,73</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">3</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">ti</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">13,17,21,25,29,33,49,53,57,61,65,69,74</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">14-16,18-20,22-24,26-28,30-32,34-36,50-52,54-56,58-60,62-64,66-68,70-72,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">v o ti c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s4p4d1f 5s3p2d1f 6s4p4d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="-1.90458163"
                        y3="-0.39287123"
                        z3="-1.40590616"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16281791"
                        y3="-0.55226128"
                        z3="-2.34302009"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="-0.19013937"
                        y3="2.04312701"
                        z3="-0.19726586"/>
                  <atom elementType="V"
                        id="a4"
                        x3="1.40547274"
                        y3="-0.1405283"
                        z3="-1.97829624"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.30751099"
                        y3="-0.13678923"
                        z3="-3.27022184"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7462977"
                        y3="1.63423128"
                        z3="-1.35249195"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.41303846"
                        y3="-0.42653487"
                        z3="-2.739369"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.90983254"
                        y3="1.8227628"
                        z3="-1.82891828"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.36336895"
                        y3="-2.26185975"
                        z3="-0.98737524"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.38927078"
                        y3="-2.03642692"
                        z3="-1.40361872"/>
                  <atom elementType="O"
                        id="a11"
                        x3="2.74636281"
                        y3="0.16176539"
                        z3="-0.52719343"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.01878599"
                        y3="0.09721682"
                        z3="0.02886862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94588952"
                        y3="2.35684192"
                        z3="-1.32696619"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.73351143"
                        y3="3.42896421"
                        z3="-1.25020995"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.56168336"
                        y3="2.05116993"
                        z3="-0.47486871"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.50729492"
                        y3="2.15989498"
                        z3="-2.24538393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.49686874"
                        y3="-1.44055428"
                        z3="-3.71661007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.24593612"
                        y3="-1.24919986"
                        z3="-4.49771601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.5001441"
                        y3="-1.43880859"
                        z3="-4.15423906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.30219947"
                        y3="-2.42246328"
                        z3="-3.27614864"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.58102732"
                        y3="2.47456215"
                        z3="-3.03062352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.42152334"
                        y3="2.39178533"
                        z3="-3.7258826"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.36854133"
                        y3="3.52990908"
                        z3="-2.83011424"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.30277331"
                        y3="2.01357509"
                        z3="-3.48134361"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.30912452"
                        y3="-3.29723617"
                        z3="-0.89548471"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.59451662"
                        y3="-3.48434752"
                        z3="0.14475755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.87513871"
                        y3="-4.21938479"
                        z3="-1.29722328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.20440757"
                        y3="-3.03951061"
                        z3="-1.46930285"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.64107504"
                        y3="-2.68820166"
                        z3="-1.44432285"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.49406468"
                        y3="-3.7585159"
                        z3="-1.26966978"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.31365176"
                        y3="-2.29118138"
                        z3="-0.67925989"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.09443529"
                        y3="-2.53641489"
                        z3="-2.42903481"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.7382417"
                        y3="1.1145168"
                        z3="-0.81513897"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.44683067"
                        y3="1.17186551"
                        z3="0.01754043"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.30145041"
                        y3="2.10619334"
                        z3="-0.97883118"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.26848065"
                        y3="0.82130889"
                        z3="-1.72720617"/>
                  <atom elementType="V"
                        id="a37"
                        x3="1.96627436"
                        y3="0.18909015"
                        z3="1.3203255"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.26792037"
                        y3="0.3917061"
                        z3="2.18875612"/>
                  <atom elementType="V"
                        id="a39"
                        x3="0.24899327"
                        y3="-2.48371149"
                        z3="0.18764853"/>
                  <atom elementType="O"
                        id="a40"
                        x3="0.40187243"
                        y3="-4.04765515"
                        z3="0.25255134"/>
                  <atom elementType="V"
                        id="a41"
                        x3="-1.24378531"
                        y3="-0.06936757"
                        z3="1.76283599"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-2.29634662"
                        y3="-0.12650491"
                        z3="3.28939246"/>
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                        id="a43"
                        x3="1.78530517"
                        y3="-1.79211246"
                        z3="1.26612977"/>
                  <atom elementType="O"
                        id="a44"
                        x3="0.51931566"
                        y3="0.1724076"
                        z3="2.70186844"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-0.98579799"
                        y3="-2.0751626"
                        z3="1.68970793"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.44263557"
                        y3="2.10878046"
                        z3="0.91887692"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.31899852"
                        y3="1.96936814"
                        z3="1.41400305"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-2.74085528"
                        y3="-0.2016558"
                        z3="0.39743897"/>
                  <atom elementType="C"
                        id="a49"
                        x3="2.19975649"
                        y3="-2.4599856"
                        z3="2.43250119"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.93204421"
                        y3="-3.51899729"
                        z3="2.37177142"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.28666666"
                        y3="-2.36647994"
                        z3="2.53292107"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.73695258"
                        y3="-2.02579236"
                        z3="3.3240845"/>
                  <atom elementType="C"
                        id="a53"
                        x3="0.5765193"
                        y3="1.13874108"
                        z3="3.71567423"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.18421257"
                        y3="0.91392414"
                        z3="4.47097796"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.56902099"
                        y3="1.13241863"
                        z3="4.17962109"/>
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                        id="a56"
                        x3="0.38582178"
                        y3="2.14353566"
                        z3="3.31976974"/>
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                        id="a57"
                        x3="-1.05222007"
                        y3="-2.80983115"
                        z3="2.88071718"/>
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                        id="a58"
                        x3="-2.07036414"
                        y3="-2.76269174"
                        z3="3.28172669"/>
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                        id="a59"
                        x3="-0.78197408"
                        y3="-3.85471943"
                        z3="2.69249185"/>
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                        id="a60"
                        x3="-0.38182401"
                        y3="-2.40300271"
                        z3="3.64559491"/>
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                        x3="2.13373094"
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                        z3="1.32989256"/>
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                        id="a63"
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                        y3="3.8284861"
                        z3="2.0470199"/>
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                        id="a64"
                        x3="3.07308347"
                        y3="2.96332502"
                        z3="1.81025075"/>
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                        id="a65"
                        x3="-2.23131735"
                        y3="2.85390476"
                        z3="1.96927151"/>
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                        y3="-1.14172883"
                        z3="-0.12295253"/>
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                        id="a71"
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                        y3="-1.89224986"
                        z3="1.22956777"/>
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                        id="a72"
                        x3="-4.46923647"
                        y3="-0.37345596"
                        z3="1.48659555"/>
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                        id="a73"
                        x3="-0.3329208"
                        y3="3.84208893"
                        z3="-0.33717876"/>
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                        id="a74"
                        x3="-0.27434717"
                        y3="5.20920848"
                        z3="-0.19930557"/>
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                        id="a75"
                        x3="-0.30275065"
                        y3="5.50480617"
                        z3="0.85851232"/>
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                        id="a76"
                        x3="0.65094721"
                        y3="5.61107526"
                        z3="-0.63365583"/>
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                        id="a77"
                        x3="-1.1206344"
                        y3="5.69074186"
                        z3="-0.70804873"/>
                  <atom elementType="H"
                        id="a78"
                        x3="-2.85431162"
                        y3="0.64007458"
                        z3="3.44196784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a45 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78VO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1534" startLine="1534">
                     <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="2092" startLine="2092">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">v o ti c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">5 19 1 13 40</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">92 46 92 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">45 31 45 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVP def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3506" startLine="3506">
                     <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">node059.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Local memory allocated for RDGRAD: 8 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="statpt">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">statpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node059.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-02-16T15:13:55.756</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.904551"
                                 y3="-0.39286662"
                                 z3="-1.4059393"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.16275632"
                                 y3="-0.5522052"
                                 z3="-2.34310462"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.19012095"
                                 y3="2.04311464"
                                 z3="-0.19728748"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="1.40549783"
                                 y3="-0.14050503"
                                 z3="-1.97831402"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.30752149"
                                 y3="-0.13676704"
                                 z3="-3.27024378"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.74626632"
                                 y3="1.6342325"
                                 z3="-1.35258303"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.41301272"
                                 y3="-0.4265452"
                                 z3="-2.73937355"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.90988522"
                                 y3="1.82282"
                                 z3="-1.82892616"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.36333204"
                                 y3="-2.26185864"
                                 z3="-0.98736774"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.38929119"
                                 y3="-2.03639063"
                                 z3="-1.40360062"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.74641807"
                                 y3="0.16170799"
                                 z3="-0.52717528"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01877652"
                                 y3="0.09721881"
                                 z3="0.02884051"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.94588085"
                                 y3="2.35678737"
                                 z3="-1.32707762"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7335301"
                                 y3="3.42893637"
                                 z3="-1.25054384"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.56162019"
                                 y3="2.05123826"
                                 z3="-0.47489667"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.50732966"
                                 y3="2.1596617"
                                 z3="-2.24543348"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.49682902"
                                 y3="-1.44062424"
                                 z3="-3.71655869"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.24597734"
                                 y3="-1.24931782"
                                 z3="-4.49767472"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.50010243"
                                 y3="-1.43890984"
                                 z3="-4.15419248"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3021579"
                                 y3="-2.4225046"
                                 z3="-3.27603504"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.58092467"
                                 y3="2.47462726"
                                 z3="-3.03058898"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.42135461"
                                 y3="2.39193539"
                                 z3="-3.72593825"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.36837845"
                                 y3="3.52995187"
                                 z3="-2.8300216"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.30289072"
                                 y3="2.01359413"
                                 z3="-3.48122935"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.30907172"
                                 y3="-3.29725115"
                                 z3="-0.89544014"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5944227"
                                 y3="-3.48434682"
                                 z3="0.14481494"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.87508053"
                                 y3="-4.21939934"
                                 z3="-1.29717514"/>
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                                 id="a28"
                                 x3="-3.2043782"
                                 y3="-3.03955289"
                                 z3="-1.46923415"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.6410711"
                                 y3="-2.6882112"
                                 z3="-1.44436655"/>
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                                 id="a30"
                                 x3="2.49402732"
                                 y3="-3.75852319"
                                 z3="-1.2697345"/>
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                                 id="a31"
                                 x3="3.31369277"
                                 y3="-2.29123242"
                                 z3="-0.67932217"/>
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                                 id="a32"
                                 x3="3.09440226"
                                 y3="-2.53641933"
                                 z3="-2.42909103"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.73834826"
                                 y3="1.11442166"
                                 z3="-0.81505002"/>
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                                 id="a34"
                                 x3="4.44694912"
                                 y3="1.17164149"
                                 z3="0.01763028"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30162214"
                                 y3="2.10614479"
                                 z3="-0.97864129"/>
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                                 id="a36"
                                 x3="4.26856575"
                                 y3="0.82127615"
                                 z3="-1.72714956"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="1.96628728"
                                 y3="0.18908679"
                                 z3="1.32034082"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.26793808"
                                 y3="0.39164121"
                                 z3="2.18877831"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="0.2490114"
                                 y3="-2.48371223"
                                 z3="0.18764409"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.40184131"
                                 y3="-4.04766086"
                                 z3="0.25258046"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="-1.24378518"
                                 y3="-0.06936538"
                                 z3="1.76282284"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.29631555"
                                 y3="-0.12649603"
                                 z3="3.28939374"/>
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                                 id="a43"
                                 x3="1.7853175"
                                 y3="-1.79210665"
                                 z3="1.26614855"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.51931513"
                                 y3="0.1723982"
                                 z3="2.70184511"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-0.98580654"
                                 y3="-2.07518981"
                                 z3="1.68968515"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="1.44264687"
                                 y3="2.10878313"
                                 z3="0.91882537"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.31894634"
                                 y3="1.96939834"
                                 z3="1.41398679"/>
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                                 id="a48"
                                 x3="-2.74084194"
                                 y3="-0.20158908"
                                 z3="0.39742493"/>
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                                 id="a49"
                                 x3="2.19971782"
                                 y3="-2.4599676"
                                 z3="2.43254782"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.93188689"
                                 y3="-3.51895265"
                                 z3="2.37188551"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.28663961"
                                 y3="-2.36657529"
                                 z3="2.53294538"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.73697512"
                                 y3="-2.02567863"
                                 z3="3.32411414"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.5765917"
                                 y3="1.13871636"
                                 z3="3.71566419"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.18409149"
                                 y3="0.91390786"
                                 z3="4.47101804"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.56912768"
                                 y3="1.13236958"
                                 z3="4.17953696"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.38588546"
                                 y3="2.14351699"
                                 z3="3.31978267"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.05228943"
                                 y3="-2.80982554"
                                 z3="2.88070805"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.07042084"
                                 y3="-2.76255999"
                                 z3="3.28173437"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.78216671"
                                 y3="-3.85474917"
                                 z3="2.69249381"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.38183228"
                                 y3="-2.40307086"
                                 z3="3.64556942"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.13387458"
                                 y3="3.25006566"
                                 z3="1.32974337"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.35623829"
                                 y3="3.8959292"
                                 z3="0.47247553"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="1.53738381"
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                           <atom elementType="H"
                                 id="a64"
                                 x3="3.07343544"
                                 y3="2.96323572"
                                 z3="1.80965447"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-2.23127981"
                                 y3="2.85401725"
                                 z3="1.96911335"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-2.20898611"
                                 y3="3.81568636"
                                 z3="1.44439447"/>
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                                 id="a67"
                                 x3="-3.25386741"
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                                 z3="1.902286"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.00056025"
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                                 x3="-3.87542141"
                                 y3="-0.94111359"
                                 z3="0.76002064"/>
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                                 x3="-4.49148626"
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                                 id="a71"
                                 x3="-3.60539855"
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                                 id="a72"
                                 x3="-4.46923046"
                                 y3="-0.37338211"
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                                 id="a73"
                                 x3="-0.33305124"
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                                 z3="-0.33708024"/>
                           <atom elementType="C"
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                                 x3="-0.27465218"
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                                 id="a75"
                                 x3="-0.30318495"
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                                 id="a76"
                                 x3="0.65063186"
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                                 id="a77"
                                 x3="-1.12093737"
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                                 id="a78"
                                 x3="-2.85426783"
                                 y3="0.64009416"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78VO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00579438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00189739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01169761</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02740181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.05455251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.03865682</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">node059.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-02-16T15:13:58.227</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.90458163"
                                 y3="-0.39287123"
                                 z3="-1.40590617"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.16281791"
                                 y3="-0.55226128"
                                 z3="-2.34302009"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.19013938"
                                 y3="2.04312701"
                                 z3="-0.19726586"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="1.40547273"
                                 y3="-0.1405283"
                                 z3="-1.97829624"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.30751099"
                                 y3="-0.13678923"
                                 z3="-3.27022184"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.74629771"
                                 y3="1.63423128"
                                 z3="-1.35249195"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.41303846"
                                 y3="-0.42653487"
                                 z3="-2.739369"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.90983254"
                                 y3="1.8227628"
                                 z3="-1.82891827"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.36336895"
                                 y3="-2.26185975"
                                 z3="-0.98737524"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.38927078"
                                 y3="-2.03642692"
                                 z3="-1.40361872"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.74636282"
                                 y3="0.16176539"
                                 z3="-0.52719343"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01878599"
                                 y3="0.09721682"
                                 z3="0.02886862"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.94588952"
                                 y3="2.35684192"
                                 z3="-1.32696619"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.73351143"
                                 y3="3.42896421"
                                 z3="-1.25020995"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.56168336"
                                 y3="2.05116993"
                                 z3="-0.47486871"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.50729492"
                                 y3="2.15989498"
                                 z3="-2.24538393"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.49686874"
                                 y3="-1.44055428"
                                 z3="-3.71661007"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.24593612"
                                 y3="-1.24919986"
                                 z3="-4.49771601"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.5001441"
                                 y3="-1.43880859"
                                 z3="-4.15423906"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.30219947"
                                 y3="-2.42246328"
                                 z3="-3.27614864"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.58102732"
                                 y3="2.47456215"
                                 z3="-3.03062352"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.42152334"
                                 y3="2.39178533"
                                 z3="-3.72588259"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.36854133"
                                 y3="3.52990908"
                                 z3="-2.83011424"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.30277331"
                                 y3="2.01357509"
                                 z3="-3.48134361"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.30912452"
                                 y3="-3.29723617"
                                 z3="-0.89548471"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.59451662"
                                 y3="-3.48434752"
                                 z3="0.14475755"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.87513871"
                                 y3="-4.21938479"
                                 z3="-1.29722328"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.20440757"
                                 y3="-3.03951061"
                                 z3="-1.46930285"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.64107504"
                                 y3="-2.68820165"
                                 z3="-1.44432285"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.49406468"
                                 y3="-3.75851591"
                                 z3="-1.26966978"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.31365176"
                                 y3="-2.29118138"
                                 z3="-0.67925989"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.09443529"
                                 y3="-2.53641489"
                                 z3="-2.42903481"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.7382417"
                                 y3="1.1145168"
                                 z3="-0.81513897"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.44683067"
                                 y3="1.17186551"
                                 z3="0.01754043"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30145041"
                                 y3="2.10619334"
                                 z3="-0.97883118"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.26848065"
                                 y3="0.82130889"
                                 z3="-1.72720616"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="1.96627436"
                                 y3="0.18909015"
                                 z3="1.3203255"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.26792037"
                                 y3="0.3917061"
                                 z3="2.18875612"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="0.24899327"
                                 y3="-2.48371149"
                                 z3="0.18764853"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.40187243"
                                 y3="-4.04765515"
                                 z3="0.25255134"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="-1.24378531"
                                 y3="-0.06936757"
                                 z3="1.76283599"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.29634662"
                                 y3="-0.12650491"
                                 z3="3.28939246"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="1.78530517"
                                 y3="-1.79211246"
                                 z3="1.26612977"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.51931566"
                                 y3="0.1724076"
                                 z3="2.70186844"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-0.98579799"
                                 y3="-2.0751626"
                                 z3="1.68970793"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="1.44263557"
                                 y3="2.10878046"
                                 z3="0.91887692"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.31899852"
                                 y3="1.96936814"
                                 z3="1.41400306"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-2.74085528"
                                 y3="-0.2016558"
                                 z3="0.39743897"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="2.19975649"
                                 y3="-2.4599856"
                                 z3="2.43250119"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.93204421"
                                 y3="-3.51899729"
                                 z3="2.37177142"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.28666666"
                                 y3="-2.36647994"
                                 z3="2.53292107"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.73695258"
                                 y3="-2.02579236"
                                 z3="3.3240845"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.5765193"
                                 y3="1.13874108"
                                 z3="3.71567423"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.18421257"
                                 y3="0.91392413"
                                 z3="4.47097795"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.56902099"
                                 y3="1.13241863"
                                 z3="4.17962109"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.38582178"
                                 y3="2.14353567"
                                 z3="3.31976974"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.05222007"
                                 y3="-2.80983115"
                                 z3="2.88071718"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.07036414"
                                 y3="-2.76269174"
                                 z3="3.28172668"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.78197408"
                                 y3="-3.85471943"
                                 z3="2.69249185"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.38182401"
                                 y3="-2.40300271"
                                 z3="3.64559491"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.13373094"
                                 y3="3.25010282"
                                 z3="1.32989256"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.35648056"
                                 y3="3.8958192"
                                 z3="0.47260789"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="1.53695484"
                                 y3="3.8284861"
                                 z3="2.0470199"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="3.07308347"
                                 y3="2.96332502"
                                 z3="1.81025076"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-2.23131735"
                                 y3="2.85390476"
                                 z3="1.96927151"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-2.20897419"
                                 y3="3.81570296"
                                 z3="1.44478043"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.25391691"
                                 y3="2.45826338"
                                 z3="1.90228744"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.00066802"
                                 y3="3.03344395"
                                 z3="3.02857883"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="-3.87540624"
                                 y3="-0.94120653"
                                 z3="0.76006935"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-4.49146825"
                                 y3="-1.14172883"
                                 z3="-0.12295253"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-3.6053477"
                                 y3="-1.89224986"
                                 z3="1.22956777"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-4.46923648"
                                 y3="-0.37345596"
                                 z3="1.48659555"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.3329208"
                                 y3="3.84208893"
                                 z3="-0.33717876"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.27434716"
                                 y3="5.20920848"
                                 z3="-0.19930557"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.30275065"
                                 y3="5.50480617"
                                 z3="0.85851232"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.65094721"
                                 y3="5.61107526"
                                 z3="-0.63365583"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-1.1206344"
                                 y3="5.69074186"
                                 z3="-0.70804873"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-2.85431162"
                                 y3="0.64007459"
                                 z3="3.44196784"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78VO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00581429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00189246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01171034</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02741959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.05454806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.03866816</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">node059.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-02-16T15:11:41.426</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">node059.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-02-16T15:13:55.756</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="-1.904551"
                                 y3="-0.39286662"
                                 z3="-1.4059393"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.16275632"
                                 y3="-0.5522052"
                                 z3="-2.34310462"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.19012095"
                                 y3="2.04311464"
                                 z3="-0.19728748"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="1.40549783"
                                 y3="-0.14050503"
                                 z3="-1.97831402"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.30752149"
                                 y3="-0.13676704"
                                 z3="-3.27024378"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.74626632"
                                 y3="1.6342325"
                                 z3="-1.35258303"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.41301272"
                                 y3="-0.4265452"
                                 z3="-2.73937355"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.90988522"
                                 y3="1.82282"
                                 z3="-1.82892616"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.36333204"
                                 y3="-2.26185864"
                                 z3="-0.98736774"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.38929119"
                                 y3="-2.03639063"
                                 z3="-1.40360062"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="2.74641807"
                                 y3="0.16170799"
                                 z3="-0.52717528"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01877652"
                                 y3="0.09721881"
                                 z3="0.02884051"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.94588085"
                                 y3="2.35678737"
                                 z3="-1.32707762"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7335301"
                                 y3="3.42893637"
                                 z3="-1.25054384"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.56162019"
                                 y3="2.05123826"
                                 z3="-0.47489667"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.50732966"
                                 y3="2.1596617"
                                 z3="-2.24543348"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.49682902"
                                 y3="-1.44062424"
                                 z3="-3.71655869"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.24597734"
                                 y3="-1.24931782"
                                 z3="-4.49767472"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.50010243"
                                 y3="-1.43890984"
                                 z3="-4.15419248"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3021579"
                                 y3="-2.4225046"
                                 z3="-3.27603504"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.58092467"
                                 y3="2.47462726"
                                 z3="-3.03058898"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.42135461"
                                 y3="2.39193539"
                                 z3="-3.72593825"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.36837845"
                                 y3="3.52995187"
                                 z3="-2.8300216"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.30289072"
                                 y3="2.01359413"
                                 z3="-3.48122935"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.30907172"
                                 y3="-3.29725115"
                                 z3="-0.89544014"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5944227"
                                 y3="-3.48434682"
                                 z3="0.14481494"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.87508053"
                                 y3="-4.21939934"
                                 z3="-1.29717514"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.2043782"
                                 y3="-3.03955289"
                                 z3="-1.46923415"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.6410711"
                                 y3="-2.6882112"
                                 z3="-1.44436655"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.49402732"
                                 y3="-3.75852319"
                                 z3="-1.2697345"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.31369277"
                                 y3="-2.29123242"
                                 z3="-0.67932217"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.09440226"
                                 y3="-2.53641933"
                                 z3="-2.42909103"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.73834826"
                                 y3="1.11442166"
                                 z3="-0.81505002"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.44694912"
                                 y3="1.17164149"
                                 z3="0.01763028"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.30162214"
                                 y3="2.10614479"
                                 z3="-0.97864129"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.26856575"
                                 y3="0.82127615"
                                 z3="-1.72714956"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="1.96628728"
                                 y3="0.18908679"
                                 z3="1.32034082"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="3.26793808"
                                 y3="0.39164121"
                                 z3="2.18877831"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="0.2490114"
                                 y3="-2.48371223"
                                 z3="0.18764409"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.40184131"
                                 y3="-4.04766086"
                                 z3="0.25258046"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="-1.24378518"
                                 y3="-0.06936538"
                                 z3="1.76282284"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.29631555"
                                 y3="-0.12649603"
                                 z3="3.28939374"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="1.7853175"
                                 y3="-1.79210665"
                                 z3="1.26614855"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="0.51931513"
                                 y3="0.1723982"
                                 z3="2.70184511"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-0.98580654"
                                 y3="-2.07518981"
                                 z3="1.68968515"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="1.44264687"
                                 y3="2.10878313"
                                 z3="0.91882537"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.31894634"
                                 y3="1.96939834"
                                 z3="1.41398679"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="-2.74084194"
                                 y3="-0.20158908"
                                 z3="0.39742493"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="2.19971782"
                                 y3="-2.4599676"
                                 z3="2.43254782"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.93188689"
                                 y3="-3.51895265"
                                 z3="2.37188551"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.28663961"
                                 y3="-2.36657529"
                                 z3="2.53294538"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.73697512"
                                 y3="-2.02567863"
                                 z3="3.32411414"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="0.5765917"
                                 y3="1.13871636"
                                 z3="3.71566419"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.18409149"
                                 y3="0.91390786"
                                 z3="4.47101804"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.56912768"
                                 y3="1.13236958"
                                 z3="4.17953696"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.38588546"
                                 y3="2.14351699"
                                 z3="3.31978267"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.05228943"
                                 y3="-2.80982554"
                                 z3="2.88070805"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-2.07042084"
                                 y3="-2.76255999"
                                 z3="3.28173437"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.78216671"
                                 y3="-3.85474917"
                                 z3="2.69249381"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-0.38183228"
                                 y3="-2.40307086"
                                 z3="3.64556942"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="2.13387458"
                                 y3="3.25006566"
                                 z3="1.32974337"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="2.35623829"
                                 y3="3.8959292"
                                 z3="0.47247553"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="1.53738381"
                                 y3="3.82830542"
                                 z3="2.04722338"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="3.07343544"
                                 y3="2.96323572"
                                 z3="1.80965447"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-2.23127981"
                                 y3="2.85401725"
                                 z3="1.96911335"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-2.20898611"
                                 y3="3.81568636"
                                 z3="1.44439447"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.25386741"
                                 y3="2.4583323"
                                 z3="1.902286"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.00056025"
                                 y3="3.03380217"
                                 z3="3.02836322"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="-3.87542141"
                                 y3="-0.94111359"
                                 z3="0.76002064"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-4.49148626"
                                 y3="-1.14156453"
                                 z3="-0.12301631"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-3.60539855"
                                 y3="-1.89219514"
                                 z3="1.22946559"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-4.46923046"
                                 y3="-0.37338211"
                                 z3="1.48657758"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.33305124"
                                 y3="3.84208758"
                                 z3="-0.33708024"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.27465218"
                                 y3="5.20919027"
                                 z3="-0.19899166"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.30318495"
                                 y3="5.50468935"
                                 z3="0.85885517"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.65063186"
                                 y3="5.61121213"
                                 z3="-0.63319446"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-1.12093737"
                                 y3="5.69071402"
                                 z3="-0.70775752"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-2.85426783"
                                 y3="0.64009416"
                                 z3="3.44197231"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a45 a57" order="S"/>
                           <bond atomRefs2="a46 a61" order="S"/>
                           <bond atomRefs2="a47 a65" order="S"/>
                           <bond atomRefs2="a48 a69" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H40O19TiV5">
                           <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78VO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00579438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00189739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01169761</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02740181</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.05455251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.03865682</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2024-02-16T15:13:58.227</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.00581429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00189246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01171034</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02741959</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.05454806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.03866816</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-02-16T15:16:51.510</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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               <formula concise="C13H40O19TiV5">
                  <atomArray count="13 40 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;+1/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:13,6;17,7;21,8;25,9;29,10;33,11;49,43;53,44;57,45;61,46;65,47;69,48;74,73;42;2;5;12;38;40;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:78VO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VOO3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHH/rB:s1;;;s4;s1s3;s1s4;s3s4;s1;s4;s4;s3;s6;s13;s13;s13;s7;s17;s17;s17;s8;s21;s21;s21;s9;s25;s25;s25;s10;s29;s29;s29;s11;s33;s33;s33;s11;s37;s9s10;s39;s12;s41;s37s39;s37s41;s39s41;s3s37;s3s41;s1s41;s43;s49;s49;s49;s44;s53;s53;s53;s45;s57;s57;s57;s46;s61;s61;s61;s47;s65;s65;s65;s48;s69;s69;s69;s3;s73;s74;s74;s74;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">207</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">0.0000008</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">0.0001468</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">0.0000130</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">0.0007092</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">0.0000852</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">207</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11028.597334820</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124693796</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">203a|204a|205a|206a|207a|208a|209a|210a|211a|212a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.11836 -0.11601 -0.10750 -0.10503 -0.09271 0.03744 0.04256 0.04674 0.05945 0.06913</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.2207 -3.1569 -2.9252 -2.8579 -2.5229 1.0187 1.1580 1.2720 1.6178 1.8810</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.17654 -0.17416 -0.17256 -0.16214 -0.16059 0.03819 0.04264 0.04660 0.09057 0.09233</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8039 -4.7391 -4.6955 -4.4121 -4.3700 1.0391 1.1602 1.2679 2.4645 2.5125</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">12.06187954</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.159774 10.485847 -0.673927 22.201060 -19.800314 2.400747 15.737940 -15.099296 0.638644</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.5425</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-235.238346</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">18.045522</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5050.443213 -5289.589693 -239.146480 5935.809074 -6159.970075 -224.161001 4902.652336 -5145.059892 -242.407556 22.814134 -24.829165 -2.015031 -37.939897 35.370815 -2.569082 -18.873196 20.661238 1.788042</array>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">207</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">0.0000008</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">0.0001468</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">0.0000130</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">0.0007092</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">0.0000852</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0001000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1502</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1502</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">207</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">11028.597334820</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.124693796</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">203a|204a|205a|206a|207a|208a|209a|210a|211a|212a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.11836 -0.11601 -0.10750 -0.10503 -0.09271 0.03744 0.04256 0.04674 0.05945 0.06913</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.2207 -3.1569 -2.9252 -2.8579 -2.5229 1.0187 1.1580 1.2720 1.6178 1.8810</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">197a|198a|199a|200a|201a|202a|203a|204a|205a|206a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.17654 -0.17416 -0.17256 -0.16214 -0.16059 0.03819 0.04264 0.04660 0.09057 0.09233</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8039 -4.7391 -4.6955 -4.4121 -4.3700 1.0391 1.1602 1.2679 2.4645 2.5125</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">12.06187954</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-11.159774 10.485847 -0.673927 22.201060 -19.800314 2.400747 15.737940 -15.099296 0.638644</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.5425</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-235.238346</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">18.045522</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5050.443213 -5289.589693 -239.146480 5935.809074 -6159.970075 -224.161001 4902.652336 -5145.059892 -242.407556 22.814134 -24.829165 -2.015031 -37.939897 35.370815 -2.569082 -18.873196 20.661238 1.788042</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">1-207</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-201</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
