<?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">node002.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">2024-02-20T18:40:48.224</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="1.92517286"
                        y3="0.0978705"
                        z3="1.3611404"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.13903621"
                        y3="0.03749209"
                        z3="2.35851842"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="-0.15673726"
                        y3="-2.07064715"
                        z3="0.19292093"/>
                  <atom elementType="V"
                        id="a4"
                        x3="1.4567861"
                        y3="-0.2412787"
                        z3="-1.94611492"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.39954773"
                        y3="-0.4999956"
                        z3="-3.17170849"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.39289243"
                        y3="-1.87203936"
                        z3="1.36977925"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.75384801"
                        y3="-0.14692972"
                        z3="-0.41665375"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.05086515"
                        y3="-2.14177197"
                        z3="-1.34587909"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.75288052"
                        y3="2.01454214"
                        z3="0.88316307"/>
                  <atom elementType="O"
                        id="a10"
                        x3="1.31792481"
                        y3="1.73639649"
                        z3="-1.86790277"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.36816468"
                        y3="-0.23041669"
                        z3="-2.76785261"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.02602185"
                        y3="-0.06785842"
                        z3="0.03379184"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.16551874"
                        y3="-2.81748928"
                        z3="2.06156335"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.74039873"
                        y3="-3.81625147"
                        z3="1.92822151"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.19027384"
                        y3="-2.57637941"
                        z3="3.12873494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.19458909"
                        y3="-2.81223645"
                        z3="1.69222631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.91527925"
                        y3="0.62602919"
                        z3="-0.66916896"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.38587896"
                        y3="0.27098038"
                        z3="-1.58969332"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.61167169"
                        y3="0.51368589"
                        z3="0.16642147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.65868668"
                        y3="1.68185466"
                        z3="-0.78313179"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.14214317"
                        y3="-3.0349786"
                        z3="-1.39660152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.48302505"
                        y3="-3.12168003"
                        z3="-2.43090902"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.83543174"
                        y3="-4.01825839"
                        z3="-1.02829572"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.96676948"
                        y3="-2.65956224"
                        z3="-0.78477951"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.98400156"
                        y3="2.95746512"
                        z3="1.90437782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.12132799"
                        y3="3.03608675"
                        z3="2.5751381"/>
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                        id="a27"
                        x3="2.16068794"
                        y3="3.9395284"
                        z3="1.45750654"/>
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                        id="a28"
                        x3="2.85822487"
                        y3="2.66078638"
                        z3="2.49047905"/>
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                        id="a29"
                        x3="1.12385978"
                        y3="2.37437574"
                        z3="-3.12042005"/>
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                        id="a30"
                        x3="1.22337974"
                        y3="3.45498991"
                        z3="-2.9895265"/>
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                        id="a31"
                        x3="0.13248007"
                        y3="2.14861731"
                        z3="-3.51972595"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.88336761"
                        y3="2.01878434"
                        z3="-3.82117053"/>
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                        id="a33"
                        x3="-0.5824327"
                        y3="-1.20072271"
                        z3="-3.77106239"/>
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                        id="a34"
                        x3="-1.57427158"
                        y3="-1.06153058"
                        z3="-4.20978661"/>
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                        id="a35"
                        x3="-0.51076035"
                        y3="-2.21332893"
                        z3="-3.3610109"/>
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                        id="a36"
                        x3="0.17882354"
                        y3="-1.08917491"
                        z3="-4.54783641"/>
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                        id="a37"
                        x3="-1.86306305"
                        y3="0.09562998"
                        z3="-1.50080725"/>
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                        id="a38"
                        x3="-3.12644299"
                        y3="0.08577146"
                        z3="-2.43340779"/>
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                        id="a39"
                        x3="0.25594238"
                        y3="2.46576435"
                        z3="-0.37342795"/>
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                        id="a40"
                        x3="0.42029686"
                        y3="4.01715605"
                        z3="-0.52669668"/>
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                        id="a41"
                        x3="-1.21879335"
                        y3="0.41530213"
                        z3="1.5969612"/>
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                        x3="-2.49035666"
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                        z3="3.31667913"/>
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                        x3="-1.35994722"
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                        z3="-1.45414645"/>
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                        id="a44"
                        x3="-2.72126451"
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                        z3="0.33705299"/>
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                        id="a45"
                        x3="-0.96188387"
                        y3="2.32054962"
                        z3="1.25438914"/>
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                        id="a46"
                        x3="-1.71399797"
                        y3="-1.85902676"
                        z3="-0.97751032"/>
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                        z3="1.76073239"/>
                  <atom elementType="O"
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                        z3="2.70205764"/>
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                        x3="-2.44637982"
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                        z3="-1.42548574"/>
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                        id="a50"
                        x3="-2.07507701"
                        y3="3.94538324"
                        z3="-1.38399971"/>
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                        id="a51"
                        x3="-3.04620461"
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                        z3="-2.33019561"/>
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                        id="a52"
                        x3="-3.08956067"
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                        z3="-0.55899736"/>
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                        x3="-3.91652623"
                        y3="-0.30809947"
                        z3="0.60750711"/>
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                        id="a55"
                        x3="-4.62760497"
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                        z3="0.71134316"/>
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                        z3="-2.08159873"/>
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                        y3="-5.73199277"
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                        y3="-5.42827897"
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                        id="a78"
                        x3="-1.98969241"
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                        z3="4.1027944"/>
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                        id="a79"
                        x3="-3.12203924"
                        y3="1.53029129"
                        z3="3.16253719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a42 a79" 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 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H41O19TiV5">
                  <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
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            <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 41</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="1547" startLine="1547">
                     <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="2106" startLine="2106">
                     <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 41</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="3533" startLine="3533">
                     <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">node002.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">node002.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">2024-02-20T18:43:02.318</scalar>
                  </module>
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                                 z3="-0.20882279"/>
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                                 y3="-5.73193518"
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                                 x3="-0.95261086"
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                           <bond atomRefs2="a12 a41" order="S"/>
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                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
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                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a42 a79" 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 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
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                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
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                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
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                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
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                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00073069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00033420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00230969</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02553791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04370627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04189638</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">node002.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">2024-02-20T18:43:04.422</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
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                                 z3="2.35851842"/>
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                                 x3="-2.73561086"
                                 y3="3.29396373"
                                 z3="1.6801314"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-2.55429711"
                                 y3="-2.89107976"
                                 z3="-1.427818"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-1.97835301"
                                 y3="-3.63657615"
                                 z3="-1.98591193"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.03416325"
                                 y3="-3.38804267"
                                 z3="-0.57763866"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-3.32609419"
                                 y3="-2.47967066"
                                 z3="-2.08159873"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-1.31862822"
                                 y3="-2.23308621"
                                 z3="2.98352206"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-1.50862946"
                                 y3="-3.29925864"
                                 z3="2.82795088"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.33453965"
                                 y3="-2.12200768"
                                 z3="3.45237174"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.08412732"
                                 y3="-1.84134399"
                                 z3="3.66230554"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="0.54668431"
                                 y3="0.64693467"
                                 z3="4.05767603"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.59253997"
                                 y3="0.5310741"
                                 z3="4.35348973"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="0.25533411"
                                 y3="1.68353143"
                                 z3="4.28640447"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-0.05194731"
                                 y3="-0.03664421"
                                 z3="4.67832121"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.33559714"
                                 y3="-3.82524908"
                                 z3="0.4269731"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.54223095"
                                 y3="-5.18768356"
                                 z3="0.55289524"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.2454439"
                                 y3="-5.54146355"
                                 z3="-0.20878944"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.40101275"
                                 y3="-5.73199277"
                                 z3="0.4302319"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-0.95273766"
                                 y3="-5.42827898"
                                 z3="1.54020354"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-1.98969241"
                                 y3="1.06521991"
                                 z3="4.1027944"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-3.12203924"
                                 y3="1.53029129"
                                 z3="3.16253718"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a42 a79" 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 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/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:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/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;s42;/rC:1.9252,.0979,1.3611;3.139,.0375,2.3585;-.1567,-2.0706,.1929;1.4568,-.2413,-1.9461;2.3995,-.5,-3.1717;1.3929,-1.872,1.3698;2.7538,-.1469,-.4167;1.0509,-2.1418,-1.3459;1.7529,2.0145,.8832;1.3179,1.7364,-1.8679;-.3682,-.2304,-2.7679;-.026,-.0679,.0338;2.1655,-2.8175,2.0616;1.7404,-3.8163,1.9282;2.1903,-2.5764,3.1287;3.1946,-2.8122,1.6922;3.9153,.626,-.6692;4.3859,.271,-1.5897;4.6117,.5137,.1664;3.6587,1.6819,-.7831;2.1421,-3.035,-1.3966;2.483,-3.1217,-2.4309;1.8354,-4.0183,-1.0283;2.9668,-2.6596,-.7848;1.984,2.9575,1.9044;1.1213,3.0361,2.5751;2.1607,3.9395,1.4575;2.8582,2.6608,2.4905;1.1239,2.3744,-3.1204;1.2234,3.455,-2.9895;.1325,2.1486,-3.5197;1.8834,2.0188,-3.8212;-.5824,-1.2007,-3.7711;-1.5743,-1.0615,-4.2098;-.5108,-2.2133,-3.361;.1788,-1.0892,-4.5478;-1.8631,.0956,-1.5008;-3.1264,.0858,-2.4334;.2559,2.4658,-.3734;.4203,4.0172,-.5267;-1.2188,.4153,1.597;-2.4904,.8195,3.3167;-1.3599,2.0182,-1.4541;-2.7213,.3785,.3371;-.9619,2.3205,1.2544;-1.714,-1.859,-.9775;-1.361,-1.5546,1.7607;.3909,.3607,2.7021;-2.4464,2.9178,-1.4255;-2.0751,3.9454,-1.384;-3.0462,2.7855,-2.3302;-3.0896,2.7322,-.559;-3.9165,-.3081,.6075;-4.3648,.0478,1.5431;-4.6276,-.1445,-.2066;-3.7306,-1.3818,.7113;-1.6493,3.396,1.8206;-1.4363,3.4787,2.8958;-1.3439,4.333,1.349;-2.7356,3.294,1.6801;-2.5543,-2.8911,-1.4278;-1.9784,-3.6366,-1.9859;-3.0342,-3.388,-.5776;-3.3261,-2.4797,-2.0816;-1.3186,-2.2331,2.9835;-1.5086,-3.2993,2.828;-.3345,-2.122,3.4524;-2.0841,-1.8413,3.6623;.5467,.6469,4.0577;1.5925,.5311,4.3535;.2553,1.6835,4.2864;-.0519,-.0366,4.6783;-.3356,-3.8252,.427;-.5422,-5.1877,.5529;-1.2454,-5.5415,-.2088;.401,-5.732,.4302;-.9527,-5.4283,1.5402;-1.9897,1.0652,4.1028;-3.122,1.5303,3.1625;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00073172</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00033636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00231510</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02553707</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04370436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04189153</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">node002.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">2024-02-20T18:40:48.224</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">node002.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">2024-02-20T18:43:02.318</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="1.92517419"
                                 y3="0.09785664"
                                 z3="1.36114394"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.13906489"
                                 y3="0.03750323"
                                 z3="2.35849035"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="-0.15674297"
                                 y3="-2.07065638"
                                 z3="0.19292251"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="1.45677461"
                                 y3="-0.24128248"
                                 z3="-1.94611792"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.39958733"
                                 y3="-0.49999918"
                                 z3="-3.17167237"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.39289535"
                                 y3="-1.87205276"
                                 z3="1.36977143"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.7538396"
                                 y3="-0.14693797"
                                 z3="-0.41665617"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.05085555"
                                 y3="-2.14177687"
                                 z3="-1.34587832"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.75287948"
                                 y3="2.01452047"
                                 z3="0.88316193"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.31792729"
                                 y3="1.7363946"
                                 z3="-1.8679023"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.36817535"
                                 y3="-0.23041585"
                                 z3="-2.76784312"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.02602267"
                                 y3="-0.06786472"
                                 z3="0.03379487"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.16554182"
                                 y3="-2.81749642"
                                 z3="2.06154253"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.74046153"
                                 y3="-3.81627014"
                                 z3="1.92816316"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.19027892"
                                 y3="-2.57641931"
                                 z3="3.12872228"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.19461542"
                                 y3="-2.81219335"
                                 z3="1.69221432"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.91526777"
                                 y3="0.62602234"
                                 z3="-0.66918312"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.38585998"
                                 y3="0.27097136"
                                 z3="-1.58971057"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.61166762"
                                 y3="0.5136842"
                                 z3="0.1664016"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.65867051"
                                 y3="1.68184641"
                                 z3="-0.78314906"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.14214413"
                                 y3="-3.03497174"
                                 z3="-1.39658784"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.48304216"
                                 y3="-3.12166333"
                                 z3="-2.43089087"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.83543728"
                                 y3="-4.01825658"
                                 z3="-1.02829351"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.96675764"
                                 y3="-2.65954904"
                                 z3="-0.78475177"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.98402962"
                                 y3="2.95743524"
                                 z3="1.90437871"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.12133579"
                                 y3="3.03611568"
                                 z3="2.57510705"/>
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                                 id="a27"
                                 x3="2.16080174"
                                 y3="3.93948677"
                                 z3="1.45751476"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.85820909"
                                 y3="2.66069564"
                                 z3="2.4905136"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.1238751"
                                 y3="2.37437185"
                                 z3="-3.12042249"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2233866"
                                 y3="3.45498675"
                                 z3="-2.98953027"/>
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                                 id="a31"
                                 x3="0.13250233"
                                 y3="2.14860876"
                                 z3="-3.51974092"/>
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                                 id="a32"
                                 x3="1.88339204"
                                 y3="2.01878066"
                                 z3="-3.82116274"/>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.5824657"
                                 y3="-1.20071463"
                                 z3="-3.77105474"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.57429774"
                                 y3="-1.06149269"
                                 z3="-4.20978533"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.51083114"
                                 y3="-2.21332387"
                                 z3="-3.36100175"/>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.17879874"
                                 y3="-1.08919282"
                                 z3="-4.54782385"/>
                           <atom elementType="V"
                                 id="a37"
                                 x3="-1.8630666"
                                 y3="0.09563976"
                                 z3="-1.50079452"/>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.12642858"
                                 y3="0.08579496"
                                 z3="-2.43342046"/>
                           <atom elementType="V"
                                 id="a39"
                                 x3="0.25593905"
                                 y3="2.46576438"
                                 z3="-0.37342301"/>
                           <atom elementType="O"
                                 id="a40"
                                 x3="0.42032731"
                                 y3="4.01715883"
                                 z3="-0.52663639"/>
                           <atom elementType="V"
                                 id="a41"
                                 x3="-1.21878995"
                                 y3="0.41530275"
                                 z3="1.596965"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="-2.49036448"
                                 y3="0.8195031"
                                 z3="3.31667726"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-1.35995086"
                                 y3="2.018235"
                                 z3="-1.45413262"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="-2.72126762"
                                 y3="0.37854987"
                                 z3="0.33706219"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-0.96187552"
                                 y3="2.32055101"
                                 z3="1.25439505"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-1.71400803"
                                 y3="-1.85902412"
                                 z3="-0.9775062"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="-1.36100683"
                                 y3="-1.55458144"
                                 z3="1.76073207"/>
                           <atom elementType="O"
                                 id="a48"
                                 x3="0.39089449"
                                 y3="0.36069414"
                                 z3="2.70206393"/>
                           <atom elementType="C"
                                 id="a49"
                                 x3="-2.44637145"
                                 y3="2.91782238"
                                 z3="-1.42551415"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.0750554"
                                 y3="3.94540388"
                                 z3="-1.38397021"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.04614625"
                                 y3="2.78557691"
                                 z3="-2.3302641"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.08960353"
                                 y3="2.73215681"
                                 z3="-0.55906922"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-3.91653633"
                                 y3="-0.30807274"
                                 z3="0.60751642"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.3647915"
                                 y3="0.04787302"
                                 z3="1.54305255"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.62760176"
                                 y3="-0.14448697"
                                 z3="-0.20655816"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.73060324"
                                 y3="-1.38175334"
                                 z3="0.71137519"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.6493371"
                                 y3="3.39597146"
                                 z3="1.82062128"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.43629456"
                                 y3="3.47871073"
                                 z3="2.89580588"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.34398217"
                                 y3="4.33300623"
                                 z3="1.34897194"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.73564152"
                                 y3="3.29393105"
                                 z3="1.68011933"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-2.55434008"
                                 y3="-2.89106973"
                                 z3="-1.42776961"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-1.97840815"
                                 y3="-3.63660543"
                                 z3="-1.98582399"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.03423386"
                                 y3="-3.38798434"
                                 z3="-0.57757627"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-3.32611804"
                                 y3="-2.47966634"
                                 z3="-2.0815768"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="-1.31865557"
                                 y3="-2.23309024"
                                 z3="2.98352592"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-1.50859124"
                                 y3="-3.29927333"
                                 z3="2.82794645"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.33459454"
                                 y3="-2.12195962"
                                 z3="3.4524207"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.0842062"
                                 y3="-1.84138655"
                                 z3="3.66227394"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="0.5466595"
                                 y3="0.64694036"
                                 z3="4.05768245"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="1.59251296"
                                 y3="0.53111927"
                                 z3="4.35351944"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="0.25526628"
                                 y3="1.68352748"
                                 z3="4.28640357"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="-0.05196041"
                                 y3="-0.03665842"
                                 z3="4.67831657"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="-0.33562498"
                                 y3="-3.8252575"
                                 z3="0.42696539"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="-0.54213863"
                                 y3="-5.1877106"
                                 z3="0.55288149"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-1.24534042"
                                 y3="-5.54155398"
                                 z3="-0.20882279"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.40111627"
                                 y3="-5.73193518"
                                 z3="0.43021925"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="-0.95261086"
                                 y3="-5.42833869"
                                 z3="1.54017792"/>
                           <atom elementType="H"
                                 id="a78"
                                 x3="-1.98971371"
                                 y3="1.06518139"
                                 z3="4.10281317"/>
                           <atom elementType="H"
                                 id="a79"
                                 x3="-3.12201247"
                                 y3="1.53032548"
                                 z3="3.16253532"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a39 a40" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a44" order="S"/>
                           <bond atomRefs2="a41 a47" order="S"/>
                           <bond atomRefs2="a41 a48" order="S"/>
                           <bond atomRefs2="a42 a78" order="S"/>
                           <bond atomRefs2="a42 a79" 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 a50" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                        </bondArray>
                        <formula concise="C13H41O19TiV5">
                           <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">762.7022000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/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:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/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;s42;/rC:1.9252,.0979,1.3611;3.1391,.0375,2.3585;-.1567,-2.0707,.1929;1.4568,-.2413,-1.9461;2.3996,-.5,-3.1717;1.3929,-1.8721,1.3698;2.7538,-.1469,-.4167;1.0509,-2.1418,-1.3459;1.7529,2.0145,.8832;1.3179,1.7364,-1.8679;-.3682,-.2304,-2.7678;-.026,-.0679,.0338;2.1655,-2.8175,2.0615;1.7405,-3.8163,1.9282;2.1903,-2.5764,3.1287;3.1946,-2.8122,1.6922;3.9153,.626,-.6692;4.3859,.271,-1.5897;4.6117,.5137,.1664;3.6587,1.6818,-.7831;2.1421,-3.035,-1.3966;2.483,-3.1217,-2.4309;1.8354,-4.0183,-1.0283;2.9668,-2.6595,-.7848;1.984,2.9574,1.9044;1.1213,3.0361,2.5751;2.1608,3.9395,1.4575;2.8582,2.6607,2.4905;1.1239,2.3744,-3.1204;1.2234,3.455,-2.9895;.1325,2.1486,-3.5197;1.8834,2.0188,-3.8212;-.5825,-1.2007,-3.7711;-1.5743,-1.0615,-4.2098;-.5108,-2.2133,-3.361;.1788,-1.0892,-4.5478;-1.8631,.0956,-1.5008;-3.1264,.0858,-2.4334;.2559,2.4658,-.3734;.4203,4.0172,-.5266;-1.2188,.4153,1.597;-2.4904,.8195,3.3167;-1.36,2.0182,-1.4541;-2.7213,.3785,.3371;-.9619,2.3206,1.2544;-1.714,-1.859,-.9775;-1.361,-1.5546,1.7607;.3909,.3607,2.7021;-2.4464,2.9178,-1.4255;-2.0751,3.9454,-1.384;-3.0461,2.7856,-2.3303;-3.0896,2.7322,-.5591;-3.9165,-.3081,.6075;-4.3648,.0479,1.5431;-4.6276,-.1445,-.2066;-3.7306,-1.3818,.7114;-1.6493,3.396,1.8206;-1.4363,3.4787,2.8958;-1.344,4.333,1.349;-2.7356,3.2939,1.6801;-2.5543,-2.8911,-1.4278;-1.9784,-3.6366,-1.9858;-3.0342,-3.388,-.5776;-3.3261,-2.4797,-2.0816;-1.3187,-2.2331,2.9835;-1.5086,-3.2993,2.8279;-.3346,-2.122,3.4524;-2.0842,-1.8414,3.6623;.5467,.6469,4.0577;1.5925,.5311,4.3535;.2553,1.6835,4.2864;-.052,-.0367,4.6783;-.3356,-3.8253,.427;-.5421,-5.1877,.5529;-1.2453,-5.5416,-.2088;.4011,-5.7319,.4302;-.9526,-5.4283,1.5402;-1.9897,1.0652,4.1028;-3.122,1.5303,3.1625;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00073069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00033420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00230969</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02553791</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04370627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04189638</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">2024-02-20T18:43:04.422</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00073172</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00033636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00231510</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02553707</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04370436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.04189153</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-02-20T18:45:53.837</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        z3="4.1027944"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-3.12203924"
                        y3="1.53029129"
                        z3="3.16253718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a41 a48" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a42 a79" 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 a50" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="C13H41O19TiV5">
                  <atomArray count="13 41 19 1 5" elementType="C H O Ti V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">762.7022000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/13CH3O.H2O.5O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;1H2;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H41O19TiV5/c1-19-33-20-38(18,24(33)5)30(11)35(15,22(33)3)25(6)34(14,21(33)2)26(7)36(16,23(33)4,31(38)12)29(10)37(17,27(34)8,28(35)9)32(38)13/h18H2,1-13H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/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:79nVO1TiVO1O3O3O3O3O3O3OCHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO3O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHHHH/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;s42;/rC:1.9252,.0979,1.3611;3.139,.0375,2.3585;-.1567,-2.0706,.1929;1.4568,-.2413,-1.9461;2.3995,-.5,-3.1717;1.3929,-1.872,1.3698;2.7538,-.1469,-.4167;1.0509,-2.1418,-1.3459;1.7529,2.0145,.8832;1.3179,1.7364,-1.8679;-.3682,-.2304,-2.7679;-.026,-.0679,.0338;2.1655,-2.8175,2.0616;1.7404,-3.8163,1.9282;2.1903,-2.5764,3.1287;3.1946,-2.8122,1.6922;3.9153,.626,-.6692;4.3859,.271,-1.5897;4.6117,.5137,.1664;3.6587,1.6819,-.7831;2.1421,-3.035,-1.3966;2.483,-3.1217,-2.4309;1.8354,-4.0183,-1.0283;2.9668,-2.6596,-.7848;1.984,2.9575,1.9044;1.1213,3.0361,2.5751;2.1607,3.9395,1.4575;2.8582,2.6608,2.4905;1.1239,2.3744,-3.1204;1.2234,3.455,-2.9895;.1325,2.1486,-3.5197;1.8834,2.0188,-3.8212;-.5824,-1.2007,-3.7711;-1.5743,-1.0615,-4.2098;-.5108,-2.2133,-3.361;.1788,-1.0892,-4.5478;-1.8631,.0956,-1.5008;-3.1264,.0858,-2.4334;.2559,2.4658,-.3734;.4203,4.0172,-.5267;-1.2188,.4153,1.597;-2.4904,.8195,3.3167;-1.3599,2.0182,-1.4541;-2.7213,.3785,.3371;-.9619,2.3205,1.2544;-1.714,-1.859,-.9775;-1.361,-1.5546,1.7607;.3909,.3607,2.7021;-2.4464,2.9178,-1.4255;-2.0751,3.9454,-1.384;-3.0462,2.7855,-2.3302;-3.0896,2.7322,-.559;-3.9165,-.3081,.6075;-4.3648,.0478,1.5431;-4.6276,-.1445,-.2066;-3.7306,-1.3818,.7113;-1.6493,3.396,1.8206;-1.4363,3.4787,2.8958;-1.3439,4.333,1.349;-2.7356,3.294,1.6801;-2.5543,-2.8911,-1.4278;-1.9784,-3.6366,-1.9859;-3.0342,-3.388,-.5776;-3.3261,-2.4797,-2.0816;-1.3186,-2.2331,2.9835;-1.5086,-3.2993,2.828;-.3345,-2.122,3.4524;-2.0841,-1.8413,3.6623;.5467,.6469,4.0577;1.5925,.5311,4.3535;.2553,1.6835,4.2864;-.0519,-.0366,4.6783;-.3356,-3.8252,.427;-.5422,-5.1877,.5529;-1.2454,-5.5415,-.2088;.401,-5.732,.4302;-.9527,-5.4283,1.5402;-1.9897,1.0652,4.1028;-3.122,1.5303,3.1625;/R:/0/N:74,21,13,61,65,17,33,29,25,49,69,53,57,5,2,38,40,42,73,12,8,6,46,47,7,11,10,9,43,48,44,45,3,4,1,37,39,41/E:(3,4)(6,7)(9,10)(11,12)(15,16)(22,23)(25,26)(28,29)(30,31)(35,36)/CRV:14.1,15.1,16.1,17.1,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6,38.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</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">0.0000294</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">0.0000142</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">0.0001896</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">0.0000809</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</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">11077.134046648</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.125786671</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">-0.24124 -0.22576 -0.21953 -0.21789 -0.20024 -0.07339 -0.06457 -0.06007 -0.05372 -0.03244</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5645 -6.1432 -5.9738 -5.9290 -5.4488 -1.9970 -1.7570 -1.6346 -1.4617 -0.8828</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">-0.28087 -0.27928 -0.27482 -0.27284 -0.26934 -0.06544 -0.06053 -0.05512 -0.03197 -0.02983</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.6429 -7.5997 -7.4784 -7.4244 -7.3293 -1.7807 -1.6472 -1.4999 -0.8699 -0.8118</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">12.06377508</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.419125 8.186403 -2.232722 -17.831380 16.494474 -1.336906 17.091744 -13.688712 3.403031</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">10.8889</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-206.143201</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">30.656779</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4927.599742 -5143.339954 -215.740211 5906.554648 -6106.025226 -199.470578 5155.606327 -5358.825140 -203.218813 5.981275 -11.070550 -5.089275 -28.452157 15.931547 -12.520611 22.385166 -14.767838 7.617328</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</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">0.0000294</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">0.0000142</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">0.0001896</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">0.0000809</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">1508</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">207</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1508</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">11077.134046648</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.125786671</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">-0.24124 -0.22576 -0.21953 -0.21789 -0.20024 -0.07339 -0.06457 -0.06007 -0.05372 -0.03244</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-6.5645 -6.1432 -5.9738 -5.9290 -5.4488 -1.9970 -1.7570 -1.6346 -1.4617 -0.8828</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">-0.28087 -0.27928 -0.27482 -0.27284 -0.26934 -0.06544 -0.06053 -0.05512 -0.03197 -0.02983</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-7.6429 -7.5997 -7.4784 -7.4244 -7.3293 -1.7807 -1.6472 -1.4999 -0.8699 -0.8118</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">12.06377508</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-408.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">6.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-10.419125 8.186403 -2.232722 -17.831380 16.494474 -1.336906 17.091744 -13.688712 3.403031</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">10.8889</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-206.143201</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">30.656779</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4927.599742 -5143.339954 -215.740211 5906.554648 -6106.025226 -199.470578 5155.606327 -5358.825140 -203.218813 5.981275 -11.070550 -5.089275 -28.452157 15.931547 -12.520611 22.385166 -14.767838 7.617328</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>
