<?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">node074.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">2024-02-07T11:25:41.939</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="2.29705366"
                        y3="0.23495974"
                        z3="0.47977412"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.84386505"
                        y3="0.24907057"
                        z3="0.78716853"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="0.11778926"
                        y3="-2.00890166"
                        z3="-0.13032379"/>
                  <atom elementType="V"
                        id="a4"
                        x3="0.42816929"
                        y3="0.30566443"
                        z3="-2.28570561"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.72504708"
                        y3="0.42256384"
                        z3="-3.83147642"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.02177937"
                        y3="-1.76763897"
                        z3="0.2581268"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.2848592"
                        y3="0.31970225"
                        z3="-1.52656245"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.47877466"
                        y3="-1.70463075"
                        z3="-2.06849186"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.75744587"
                        y3="2.14027604"
                        z3="0.56304268"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.27543413"
                        y3="2.22373052"
                        z3="-1.73614571"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-1.58537753"
                        y3="0.19854051"
                        z3="-2.27793201"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.01592141"
                        y3="-0.07210742"
                        z3="-0.00723005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.0951173"
                        y3="-2.65944434"
                        z3="0.30126274"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.74297387"
                        y3="-3.6753974"
                        z3="0.09512773"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.56862503"
                        y3="-2.63521745"
                        z3="1.28846669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.85104725"
                        y3="-2.38392256"
                        z3="-0.44149277"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.21443304"
                        y3="1.11531671"
                        z3="-2.21487537"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.36594009"
                        y3="0.70811711"
                        z3="-3.22088557"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.16804935"
                        y3="1.1225143"
                        z3="-1.67709452"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85924246"
                        y3="2.14529523"
                        z3="-2.32046416"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.48935181"
                        y3="-2.38516334"
                        z3="-2.76097736"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.34922568"
                        y3="-2.24490572"
                        z3="-3.83749111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.45070252"
                        y3="-3.45342449"
                        z3="-2.52176788"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.47499858"
                        y3="-1.99578897"
                        z3="-2.48559169"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.63545087"
                        y3="3.19582524"
                        z3="0.26934939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.47799289"
                        y3="4.00808052"
                        z3="0.98765022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.45711273"
                        y3="3.59550972"
                        z3="-0.73445891"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.67178696"
                        y3="2.85159788"
                        z3="0.33540885"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.33031123"
                        y3="3.0568059"
                        z3="-2.6953039"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.45024981"
                        y3="4.06573845"
                        z3="-2.28805329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31044373"
                        y3="2.67369999"
                        z3="-2.99421749"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.30304649"
                        y3="3.09713391"
                        z3="-3.58816939"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.14155465"
                        y3="-0.61362197"
                        z3="-3.28163199"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.23430605"
                        y3="-0.58712242"
                        z3="-3.21427546"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.80594326"
                        y3="-1.6521875"
                        z3="-3.18408699"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.82565694"
                        y3="-0.24593668"
                        z3="-4.26368687"/>
                  <atom elementType="V"
                        id="a37"
                        x3="-2.34110236"
                        y3="-0.00251885"
                        z3="-0.42532652"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-3.8910068"
                        y3="-0.09136438"
                        z3="-0.70616193"/>
                  <atom elementType="V"
                        id="a39"
                        x3="-0.18168091"
                        y3="2.47531702"
                        z3="0.20191402"/>
                  <atom elementType="O"
                        id="a40"
                        x3="-0.25928624"
                        y3="4.03969848"
                        z3="0.34706515"/>
                  <atom elementType="V"
                        id="a41"
                        x3="-0.4701931"
                        y3="-0.08556341"
                        z3="2.35690945"/>
                  <atom elementType="O"
                        id="a42"
                        x3="-0.75677912"
                        y3="-0.23648524"
                        z3="3.90071042"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-2.06204772"
                        y3="1.95220305"
                        z3="-0.2044528"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-2.30997689"
                        y3="-0.19970839"
                        z3="1.57130835"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-0.57547438"
                        y3="1.87779382"
                        z3="2.06604691"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.81166712"
                        y3="-1.95330247"
                        z3="-0.50711837"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.22520697"
                        y3="-2.02352746"
                        z3="1.82993986"/>
                  <atom elementType="O"
                        id="a48"
                        x3="1.52536592"
                        y3="0.08553582"
                        z3="2.3211459"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-3.0041658"
                        y3="2.80961565"
                        z3="-0.79250301"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.65774137"
                        y3="3.84534313"
                        z3="-0.72947278"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.17401377"
                        y3="2.55486559"
                        z3="-1.84421718"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.9608766"
                        y3="2.71708976"
                        z3="-0.26602229"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-3.15008221"
                        y3="-1.17819887"
                        z3="2.12886379"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.23355371"
                        y3="-1.01248393"
                        z3="3.20810672"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.14246166"
                        y3="-1.11533633"
                        z3="1.67052019"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.74810733"
                        y3="-2.18490778"
                        z3="1.96816782"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-1.66276756"
                        y3="2.5202211"
                        z3="2.69455895"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.66940558"
                        y3="2.25764478"
                        z3="3.75716119"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.5537324"
                        y3="3.60380958"
                        z3="2.58457506"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.61186363"
                        y3="2.20945324"
                        z3="2.24872321"/>
                  <atom elementType="C"
                        id="a61"
                        x3="-2.64352335"
                        y3="-3.0296309"
                        z3="-0.82289022"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-2.25258882"
                        y3="-3.57704183"
                        z3="-1.68855759"/>
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                        id="a63"
                        x3="-2.70880437"
                        y3="-3.72457676"
                        z3="0.02309857"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-3.64775497"
                        y3="-2.66573597"
                        z3="-1.05605101"/>
                  <atom elementType="C"
                        id="a65"
                        x3="0.5274503"
                        y3="-2.81792699"
                        z3="2.7075664"/>
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                        id="a66"
                        x3="0.62063567"
                        y3="-3.83226672"
                        z3="2.30460504"/>
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                        id="a67"
                        x3="1.52781402"
                        y3="-2.3948453"
                        z3="2.84444617"/>
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                        id="a68"
                        x3="0.02802265"
                        y3="-2.85445309"
                        z3="3.6806327"/>
                  <atom elementType="C"
                        id="a69"
                        x3="2.06999464"
                        y3="0.9569079"
                        z3="3.28600776"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.16225407"
                        y3="0.88156686"
                        z3="3.26713886"/>
                  <atom elementType="H"
                        id="a71"
                        x3="1.78164005"
                        y3="1.992472"
                        z3="3.08302582"/>
                  <atom elementType="H"
                        id="a72"
                        x3="1.69854289"
                        y3="0.67583055"
                        z3="4.2767117"/>
                  <atom elementType="O"
                        id="a73"
                        x3="0.22892192"
                        y3="-3.81295572"
                        z3="-0.26142379"/>
                  <atom elementType="C"
                        id="a74"
                        x3="0.11882033"
                        y3="-5.17987257"
                        z3="-0.35366031"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-0.88515857"
                        y3="-5.51752406"
                        z3="-0.06385007"/>
                  <atom elementType="H"
                        id="a76"
                        x3="0.30455449"
                        y3="-5.52386522"
                        z3="-1.38068448"/>
                  <atom elementType="H"
                        id="a77"
                        x3="0.8434022"
                        y3="-5.67953061"
                        z3="0.30448891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a29" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a40" 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="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 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
               </bondArray>
               <formula concise="C13H39O19TiV5">
                  <atomArray count="13 39 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.6O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H39O19TiV5/c1-20-33(14)21(2)34(15)25(6)35(16,22(33)3)27(8)37(18,24(33)5)28(9)36(17,23(33)4,26(34)7)31(12)38(19,29(34)10,30(35)11)32(37)13/h1-13H3">
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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 39</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="1525" startLine="1525">
                     <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="2082" startLine="2082">
                     <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 39</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="3487" startLine="3487">
                     <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">node074.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">node074.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">2024-02-07T11:27:55.168</scalar>
                  </module>
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                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/13CH3O.6O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H39O19TiV5/c1-20-33(14)21(2)34(15)25(6)35(16,22(33)3)27(8)37(18,24(33)5)28(9)36(17,23(33)4,26(34)7)31(12)38(19,29(34)10,30(35)11)32(37)13/h1-13H3">
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                        <scalar dataType="xsd:double" dictRef="cc:y3">0.03454336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01328996</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
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                  </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">node074.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
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                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
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                  </module>
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                           <atom elementType="C"
                                 id="a65"
                                 x3="0.5274503"
                                 y3="-2.81792699"
                                 z3="2.7075664"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="0.62063567"
                                 y3="-3.83226672"
                                 z3="2.30460504"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="1.52781402"
                                 y3="-2.3948453"
                                 z3="2.84444618"/>
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                                 id="a68"
                                 x3="0.02802265"
                                 y3="-2.85445309"
                                 z3="3.6806327"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="2.06999464"
                                 y3="0.9569079"
                                 z3="3.28600776"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.16225407"
                                 y3="0.88156685"
                                 z3="3.26713886"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.78164005"
                                 y3="1.992472"
                                 z3="3.08302582"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="1.69854288"
                                 y3="0.67583055"
                                 z3="4.2767117"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="0.22892192"
                                 y3="-3.81295572"
                                 z3="-0.26142379"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="0.11882032"
                                 y3="-5.17987257"
                                 z3="-0.35366031"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.88515857"
                                 y3="-5.51752406"
                                 z3="-0.06385007"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.30455449"
                                 y3="-5.52386522"
                                 z3="-1.38068448"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="0.8434022"
                                 y3="-5.67953061"
                                 z3="0.30448891"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a40" 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="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 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                        </bondArray>
                        <formula concise="C13H39O19TiV5">
                           <atomArray count="13 39 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.6O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H39O19TiV5/c1-20-33(14)21(2)34(15)25(6)35(16,22(33)3)27(8)37(18,24(33)5)28(9)36(17,23(33)4,26(34)7)31(12)38(19,29(34)10,30(35)11)32(37)13/h1-13H3">
                           <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;2;5;12;38;40;42;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:77nVO1TiVO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHH/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;;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;/rC:2.2971,.235,.4798;3.8439,.2491,.7872;.1178,-2.0089,-.1303;.4282,.3057,-2.2857;.725,.4226,-3.8315;2.0218,-1.7676,.2581;2.2849,.3197,-1.5266;.4788,-1.7046,-2.0685;1.7574,2.1403,.563;.2754,2.2237,-1.7361;-1.5854,.1985,-2.2779;-.0159,-.0721,-.0072;3.0951,-2.6594,.3013;2.743,-3.6754,.0951;3.5686,-2.6352,1.2885;3.851,-2.3839,-.4415;3.2144,1.1153,-2.2149;3.3659,.7081,-3.2209;4.168,1.1225,-1.6771;2.8592,2.1453,-2.3205;1.4894,-2.3852,-2.761;1.3492,-2.2449,-3.8375;1.4507,-3.4534,-2.5218;2.475,-1.9958,-2.4856;2.6355,3.1958,.2693;2.478,4.0081,.9877;2.4571,3.5955,-.7345;3.6718,2.8516,.3354;-.3303,3.0568,-2.6953;-.4502,4.0657,-2.2881;-1.3104,2.6737,-2.9942;.303,3.0971,-3.5882;-2.1416,-.6136,-3.2816;-3.2343,-.5871,-3.2143;-1.8059,-1.6522,-3.1841;-1.8257,-.2459,-4.2637;-2.3411,-.0025,-.4253;-3.891,-.0914,-.7062;-.1817,2.4753,.2019;-.2593,4.0397,.3471;-.4702,-.0856,2.3569;-.7568,-.2365,3.9007;-2.062,1.9522,-.2045;-2.31,-.1997,1.5713;-.5755,1.8778,2.066;-1.8117,-1.9533,-.5071;-.2252,-2.0235,1.8299;1.5254,.0855,2.3211;-3.0042,2.8096,-.7925;-2.6577,3.8453,-.7295;-3.174,2.5549,-1.8442;-3.9609,2.7171,-.266;-3.1501,-1.1782,2.1289;-3.2336,-1.0125,3.2081;-4.1425,-1.1153,1.6705;-2.7481,-2.1849,1.9682;-1.6628,2.5202,2.6946;-1.6694,2.2576,3.7572;-1.5537,3.6038,2.5846;-2.6119,2.2095,2.2487;-2.6435,-3.0296,-.8229;-2.2526,-3.577,-1.6886;-2.7088,-3.7246,.0231;-3.6478,-2.6657,-1.0561;.5275,-2.8179,2.7076;.6206,-3.8323,2.3046;1.5278,-2.3948,2.8444;.028,-2.8545,3.6806;2.07,.9569,3.286;3.1623,.8816,3.2671;1.7816,1.9925,3.083;1.6985,.6758,4.2767;.2289,-3.813,-.2614;.1188,-5.1799,-.3537;-.8852,-5.5175,-.0639;.3046,-5.5239,-1.3807;.8434,-5.6795,.3045;/R:/0/N:74,13,21,65,61,17,69,33,53,25,29,57,49,12,2,5,42,38,40,73,6,8,47,46,7,48,11,44,9,10,45,43,3,1,4,41,37,39/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(15,16,17,18)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35,36,37)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02392627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.03454783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01324669</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.01970131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01341257</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.02918641</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">node074.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">2024-02-07T11:25:41.939</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">node074.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">2024-02-07T11:27:55.168</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="2.29707953"
                                 y3="0.2349488"
                                 z3="0.47974085"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.84389063"
                                 y3="0.24904765"
                                 z3="0.78712972"/>
                           <atom elementType="Ti"
                                 id="a3"
                                 x3="0.11782081"
                                 y3="-2.00890626"
                                 z3="-0.13035009"/>
                           <atom elementType="V"
                                 id="a4"
                                 x3="0.42817009"
                                 y3="0.30564759"
                                 z3="-2.285713"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.725033"
                                 y3="0.42251545"
                                 z3="-3.83149076"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.02179841"
                                 y3="-1.7676485"
                                 z3="0.2581053"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.28484402"
                                 y3="0.31970438"
                                 z3="-1.526609"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.47879819"
                                 y3="-1.70464695"
                                 z3="-2.06851648"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.7575128"
                                 y3="2.14026253"
                                 z3="0.56300827"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.27544727"
                                 y3="2.22371254"
                                 z3="-1.73620071"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.58537047"
                                 y3="0.19851118"
                                 z3="-2.27794519"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.01590933"
                                 y3="-0.07210221"
                                 z3="-0.00725178"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.09514303"
                                 y3="-2.65944507"
                                 z3="0.30128758"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.74302717"
                                 y3="-3.67539681"
                                 z3="0.09510164"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.56858475"
                                 y3="-2.63523916"
                                 z3="1.28852438"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.85111672"
                                 y3="-2.38388769"
                                 z3="-0.44140939"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.21438259"
                                 y3="1.11536217"
                                 z3="-2.21491713"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.36569902"
                                 y3="0.70831556"
                                 z3="-3.22101737"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.16808079"
                                 y3="1.12239477"
                                 z3="-1.67727636"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.85926333"
                                 y3="2.14538914"
                                 z3="-2.32027961"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.48937259"
                                 y3="-2.38517932"
                                 z3="-2.7610034"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.34925717"
                                 y3="-2.24490413"
                                 z3="-3.83751648"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.45071044"
                                 y3="-3.45344377"
                                 z3="-2.52180786"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.47502095"
                                 y3="-1.99581974"
                                 z3="-2.48560239"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.63555097"
                                 y3="3.19581448"
                                 z3="0.26946386"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.47829626"
                                 y3="4.00790206"
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                                 id="a27"
                                 x3="2.45707109"
                                 y3="3.5957823"
                                 z3="-0.73421094"/>
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                                 id="a28"
                                 x3="3.67187027"
                                 y3="2.85148657"
                                 z3="0.335257"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.33040294"
                                 y3="3.05671858"
                                 z3="-2.69535239"/>
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                                 id="a30"
                                 x3="-0.45019016"
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                                 z3="-2.28820757"/>
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                                 id="a31"
                                 x3="-1.31062055"
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                                 id="a32"
                                 x3="0.30280419"
                                 y3="3.09687709"
                                 z3="-3.58833121"/>
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                                 id="a33"
                                 x3="-2.14155306"
                                 y3="-0.61364012"
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                                 id="a34"
                                 x3="-3.23430405"
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                                 id="a35"
                                 x3="-1.80593521"
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                                 x3="-1.82566179"
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                                 x3="-2.34108468"
                                 y3="-0.00252304"
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                                 x3="-3.89099413"
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                                 x3="-0.18163615"
                                 y3="2.47533951"
                                 z3="0.20187069"/>
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                                 id="a40"
                                 x3="-0.25924774"
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                                 id="a41"
                                 x3="-0.47020276"
                                 y3="-0.08555728"
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                                 id="a42"
                                 x3="-0.75681414"
                                 y3="-0.23648932"
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                                 id="a43"
                                 x3="-2.06200946"
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                                 x3="-2.30998743"
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                                 id="a45"
                                 x3="-0.57544083"
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                                 id="a46"
                                 x3="-1.81163368"
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                                 id="a47"
                                 x3="-0.22521303"
                                 y3="-2.02354601"
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                                 id="a48"
                                 x3="1.52535155"
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                                 id="a49"
                                 x3="-3.00419401"
                                 y3="2.80967451"
                                 z3="-0.79235955"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.6577223"
                                 y3="3.84539149"
                                 z3="-0.72940194"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.17422741"
                                 y3="2.55491731"
                                 z3="-1.84404815"/>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.96083149"
                                 y3="2.71719789"
                                 z3="-0.2657203"/>
                           <atom elementType="C"
                                 id="a53"
                                 x3="-3.15012915"
                                 y3="-1.17814202"
                                 z3="2.12883677"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.23360859"
                                 y3="-1.0123902"
                                 z3="3.20807357"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.14249836"
                                 y3="-1.11526508"
                                 z3="1.6704732"/>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.7481779"
                                 y3="-2.18486645"
                                 z3="1.96818027"/>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-1.66272292"
                                 y3="2.5202427"
                                 z3="2.69450277"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.66939753"
                                 y3="2.25759505"
                                 z3="3.75708846"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.55363652"
                                 y3="3.60383405"
                                 z3="2.58459024"/>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.61182082"
                                 y3="2.20953862"
                                 z3="2.24861959"/>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-2.64345953"
                                 y3="-3.02966742"
                                 z3="-0.82286915"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-2.25250553"
                                 y3="-3.57708724"
                                 z3="-1.68852234"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-2.70870414"
                                 y3="-3.72459245"
                                 z3="0.02314011"/>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-3.64770759"
                                 y3="-2.66582357"
                                 z3="-1.05603956"/>
                           <atom elementType="C"
                                 id="a65"
                                 x3="0.52740278"
                                 y3="-2.81791417"
                                 z3="2.70759359"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="0.62065798"
                                 y3="-3.83225374"
                                 z3="2.304649"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="1.52773785"
                                 y3="-2.39479256"
                                 z3="2.84455848"/>
                           <atom elementType="H"
                                 id="a68"
                                 x3="0.02789636"
                                 y3="-2.85444982"
                                 z3="3.68061924"/>
                           <atom elementType="C"
                                 id="a69"
                                 x3="2.06991268"
                                 y3="0.95690614"
                                 z3="3.28600236"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.16216676"
                                 y3="0.88141416"
                                 z3="3.26736326"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="1.78172836"
                                 y3="1.99249648"
                                 z3="3.08288302"/>
                           <atom elementType="H"
                                 id="a72"
                                 x3="1.69821611"
                                 y3="0.67594918"
                                 z3="4.27664998"/>
                           <atom elementType="O"
                                 id="a73"
                                 x3="0.22896709"
                                 y3="-3.81296145"
                                 z3="-0.2614444"/>
                           <atom elementType="C"
                                 id="a74"
                                 x3="0.11886875"
                                 y3="-5.17987999"
                                 z3="-0.35366752"/>
                           <atom elementType="H"
                                 id="a75"
                                 x3="-0.88515777"
                                 y3="-5.51752053"
                                 z3="-0.0640083"/>
                           <atom elementType="H"
                                 id="a76"
                                 x3="0.30476216"
                                 y3="-5.52389604"
                                 z3="-1.38065526"/>
                           <atom elementType="H"
                                 id="a77"
                                 x3="0.84334435"
                                 y3="-5.67952797"
                                 z3="0.30460651"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a3 a73" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a46" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" 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 a29" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a37 a43" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a46" order="S"/>
                           <bond atomRefs2="a37 a44" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a45" order="S"/>
                           <bond atomRefs2="a39 a40" 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="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 a55" order="S"/>
                           <bond atomRefs2="a53 a56" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a57 a59" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a64" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a65 a67" order="S"/>
                           <bond atomRefs2="a65 a66" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                        </bondArray>
                        <formula concise="C13H39O19TiV5">
                           <atomArray count="13 39 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.6O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H39O19TiV5/c1-20-33(14)21(2)34(15)25(6)35(16,22(33)3)27(8)37(18,24(33)5)28(9)36(17,23(33)4,26(34)7)31(12)38(19,29(34)10,30(35)11)32(37)13/h1-13H3">
                           <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;2;5;12;38;40;42;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:77nVO1TiVO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHH/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;;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;/rC:2.2971,.2349,.4797;3.8439,.249,.7871;.1178,-2.0089,-.1304;.4282,.3056,-2.2857;.725,.4225,-3.8315;2.0218,-1.7676,.2581;2.2848,.3197,-1.5266;.4788,-1.7046,-2.0685;1.7575,2.1403,.563;.2754,2.2237,-1.7362;-1.5854,.1985,-2.2779;-.0159,-.0721,-.0073;3.0951,-2.6594,.3013;2.743,-3.6754,.0951;3.5686,-2.6352,1.2885;3.8511,-2.3839,-.4414;3.2144,1.1154,-2.2149;3.3657,.7083,-3.221;4.1681,1.1224,-1.6773;2.8593,2.1454,-2.3203;1.4894,-2.3852,-2.761;1.3493,-2.2449,-3.8375;1.4507,-3.4534,-2.5218;2.475,-1.9958,-2.4856;2.6356,3.1958,.2695;2.4783,4.0079,.988;2.4571,3.5958,-.7342;3.6719,2.8515,.3353;-.3304,3.0567,-2.6954;-.4502,4.0657,-2.2882;-1.3106,2.6737,-2.994;.3028,3.0969,-3.5883;-2.1416,-.6136,-3.2817;-3.2343,-.5871,-3.2143;-1.8059,-1.6522,-3.1841;-1.8257,-.2459,-4.2637;-2.3411,-.0025,-.4254;-3.891,-.0914,-.7062;-.1816,2.4753,.2019;-.2592,4.0397,.347;-.4702,-.0856,2.3568;-.7568,-.2365,3.9006;-2.062,1.9522,-.2045;-2.31,-.1997,1.5713;-.5754,1.8778,2.066;-1.8116,-1.9533,-.5071;-.2252,-2.0235,1.8299;1.5254,.0855,2.3211;-3.0042,2.8097,-.7924;-2.6577,3.8454,-.7294;-3.1742,2.5549,-1.844;-3.9608,2.7172,-.2657;-3.1501,-1.1781,2.1288;-3.2336,-1.0124,3.2081;-4.1425,-1.1153,1.6705;-2.7482,-2.1849,1.9682;-1.6627,2.5202,2.6945;-1.6694,2.2576,3.7571;-1.5536,3.6038,2.5846;-2.6118,2.2095,2.2486;-2.6435,-3.0297,-.8229;-2.2525,-3.5771,-1.6885;-2.7087,-3.7246,.0231;-3.6477,-2.6658,-1.056;.5274,-2.8179,2.7076;.6207,-3.8323,2.3046;1.5277,-2.3948,2.8446;.0279,-2.8544,3.6806;2.0699,.9569,3.286;3.1622,.8814,3.2674;1.7817,1.9925,3.0829;1.6982,.6759,4.2766;.229,-3.813,-.2614;.1189,-5.1799,-.3537;-.8852,-5.5175,-.064;.3048,-5.5239,-1.3807;.8433,-5.6795,.3046;/R:/0/N:74,13,21,65,61,17,69,33,53,25,29,57,49,12,2,5,42,38,40,73,6,8,47,46,7,48,11,44,9,10,45,43,3,1,4,41,37,39/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(15,16,17,18)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35,36,37)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02390485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.03454336</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01328996</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.01968214</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01341667</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.02922517</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">2024-02-07T11:27:56.989</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02392627</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.03454783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01324669</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.01970131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01341257</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.02918641</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-02-07T11:30:46.148</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="17787">0.0012228637 0.0350423487 0.0565011807 -0.0484079250 -0.0464181420 -0.0446360137 0.0067580197 0.0022086758 0.0051290400 0.0009635332 0.0023068871 0.0019844173 -0.0045735295 0.0005214406 0.0092619070 -0.0200436935 0.0231726873 -0.0102163243 -0.0158314060 -0.0555700965 -0.0030521751 -0.0406018508 -0.0039140830 0.1036262554 0.0296472495 0.0158698068 -0.0053181135 0.0056433971 0.0200365302 -0.0074440157 -0.0751276663 0.0478139028 0.0071163838 -0.0816407027 0.0262089062 -0.0131344346 -0.0021736168 0.0109239018 0.0189385791 -0.0058393521 -0.0064366303 0.0232176498 -0.0071902161 -0.0056261141 -0.0097955607 -0.0065351096 0.0054606161 0.0285376359 0.0073978627 -0.0113015058 -0.0136378754 -0.0040969040 -0.0136201378 -0.0164613880 -0.0194141025 -0.0077465898 -0.0014405839 -0.0156334797 -0.0092556126 -0.0215340283 0.0497957560 -0.0176660953 -0.0241967880 -0.0146193963 -0.0062583013 -0.0146840777 -0.0000730525 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                        y3="-2.85445309"
                        z3="3.6806327"/>
                  <atom elementType="C"
                        id="a69"
                        x3="2.06999464"
                        y3="0.9569079"
                        z3="3.28600776"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.16225407"
                        y3="0.88156685"
                        z3="3.26713886"/>
                  <atom elementType="H"
                        id="a71"
                        x3="1.78164005"
                        y3="1.992472"
                        z3="3.08302582"/>
                  <atom elementType="H"
                        id="a72"
                        x3="1.69854288"
                        y3="0.67583055"
                        z3="4.2767117"/>
                  <atom elementType="O"
                        id="a73"
                        x3="0.22892192"
                        y3="-3.81295572"
                        z3="-0.26142379"/>
                  <atom elementType="C"
                        id="a74"
                        x3="0.11882032"
                        y3="-5.17987257"
                        z3="-0.35366031"/>
                  <atom elementType="H"
                        id="a75"
                        x3="-0.88515857"
                        y3="-5.51752406"
                        z3="-0.06385007"/>
                  <atom elementType="H"
                        id="a76"
                        x3="0.30455449"
                        y3="-5.52386522"
                        z3="-1.38068448"/>
                  <atom elementType="H"
                        id="a77"
                        x3="0.8434022"
                        y3="-5.67953061"
                        z3="0.30448891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a3 a73" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a46" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a29" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a46" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a39 a40" 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="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 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
               </bondArray>
               <formula concise="C13H39O19TiV5">
                  <atomArray count="13 39 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.6O.Ti.5V/c13*1-2;;;;;;;;;;;;/h13*1H3;;;;;;;;;;;;/q;;;;;;;;;;;;-1;;;;;;;+1;;;;;/rC13H39O19TiV5/c1-20-33(14)21(2)34(15)25(6)35(16,22(33)3)27(8)37(18,24(33)5)28(9)36(17,23(33)4,26(34)7)31(12)38(19,29(34)10,30(35)11)32(37)13/h1-13H3">
                  <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;2;5;12;38;40;42;3;1;4;37;39;41/CRV:12*2.1;2-1;;;;;;;;;;;;/rA:77nVO1TiVO1O3O3O3O3O3O3O1CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHOCHHH/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;;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;/rC:2.2971,.235,.4798;3.8439,.2491,.7872;.1178,-2.0089,-.1303;.4282,.3057,-2.2857;.725,.4226,-3.8315;2.0218,-1.7676,.2581;2.2849,.3197,-1.5266;.4788,-1.7046,-2.0685;1.7574,2.1403,.563;.2754,2.2237,-1.7361;-1.5854,.1985,-2.2779;-.0159,-.0721,-.0072;3.0951,-2.6594,.3013;2.743,-3.6754,.0951;3.5686,-2.6352,1.2885;3.851,-2.3839,-.4415;3.2144,1.1153,-2.2149;3.3659,.7081,-3.2209;4.168,1.1225,-1.6771;2.8592,2.1453,-2.3205;1.4894,-2.3852,-2.761;1.3492,-2.2449,-3.8375;1.4507,-3.4534,-2.5218;2.475,-1.9958,-2.4856;2.6355,3.1958,.2693;2.478,4.0081,.9877;2.4571,3.5955,-.7345;3.6718,2.8516,.3354;-.3303,3.0568,-2.6953;-.4502,4.0657,-2.2881;-1.3104,2.6737,-2.9942;.303,3.0971,-3.5882;-2.1416,-.6136,-3.2816;-3.2343,-.5871,-3.2143;-1.8059,-1.6522,-3.1841;-1.8257,-.2459,-4.2637;-2.3411,-.0025,-.4253;-3.891,-.0914,-.7062;-.1817,2.4753,.2019;-.2593,4.0397,.3471;-.4702,-.0856,2.3569;-.7568,-.2365,3.9007;-2.062,1.9522,-.2045;-2.31,-.1997,1.5713;-.5755,1.8778,2.066;-1.8117,-1.9533,-.5071;-.2252,-2.0235,1.8299;1.5254,.0855,2.3211;-3.0042,2.8096,-.7925;-2.6577,3.8453,-.7295;-3.174,2.5549,-1.8442;-3.9609,2.7171,-.266;-3.1501,-1.1782,2.1289;-3.2336,-1.0125,3.2081;-4.1425,-1.1153,1.6705;-2.7481,-2.1849,1.9682;-1.6628,2.5202,2.6946;-1.6694,2.2576,3.7572;-1.5537,3.6038,2.5846;-2.6119,2.2095,2.2487;-2.6435,-3.0296,-.8229;-2.2526,-3.577,-1.6886;-2.7088,-3.7246,.0231;-3.6478,-2.6657,-1.0561;.5275,-2.8179,2.7076;.6206,-3.8323,2.3046;1.5278,-2.3948,2.8444;.028,-2.8545,3.6806;2.07,.9569,3.286;3.1623,.8816,3.2671;1.7816,1.9925,3.083;1.6985,.6758,4.2767;.2289,-3.813,-.2614;.1188,-5.1799,-.3537;-.8852,-5.5175,-.0639;.3046,-5.5239,-1.3807;.8434,-5.6795,.3045;/R:/0/N:74,13,21,65,61,17,69,33,53,25,29,57,49,12,2,5,42,38,40,73,6,8,47,46,7,48,11,44,9,10,45,43,3,1,4,41,37,39/E:(2,3,4,5)(6,7,8,9)(10,11,12,13)(15,16,17,18)(21,22,23,24)(25,26,27,28)(29,30,31,32)(34,35,36,37)/CRV:14.1,15.1,16.1,17.1,18.1,19.1,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.6</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">1496</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1496</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000007</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000954</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">0.0000121</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">0.0007885</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">0.0000747</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">1496</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1496</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10999.320904461</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.123928213</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">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.12613 -0.11965 -0.11705 -0.11461 -0.09833 0.03940 0.04268 0.05049 0.06715 0.06885</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.4322 -3.2560 -3.1850 -3.1187 -2.6758 1.0720 1.1615 1.3738 1.8272 1.8734</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">-0.17706 -0.17585 -0.17341 -0.16638 -0.16418 0.03989 0.04333 0.05052 0.08819 0.09023</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8181 -4.7853 -4.7188 -4.5275 -4.4675 1.0854 1.1792 1.3747 2.3999 2.4553</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.81723717</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">406.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-7.998732 8.166516 0.167784 -5.445504 3.565304 -1.880200 -11.849682 11.327538 -0.522144</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">4.9782</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-235.132665</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">19.120450</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5029.304750 -5268.680348 -239.375598 5869.613593 -6092.230324 -222.616731 4863.030057 -5106.435722 -243.405665 -17.752819 17.389795 -0.363025 -14.705343 15.119690 0.414347 -5.029826 5.146424 0.116598</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">1496</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1496</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000007</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000954</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">0.0000121</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">0.0007885</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">0.0000747</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">1496</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">206</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1496</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">206</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10999.320904461</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.123928213</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">202a|203a|204a|205a|206a|207a|208a|209a|210a|211a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.12613 -0.11965 -0.11705 -0.11461 -0.09833 0.03940 0.04268 0.05049 0.06715 0.06885</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.4322 -3.2560 -3.1850 -3.1187 -2.6758 1.0720 1.1615 1.3738 1.8272 1.8734</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">-0.17706 -0.17585 -0.17341 -0.16638 -0.16418 0.03989 0.04333 0.05052 0.08819 0.09023</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8181 -4.7853 -4.7188 -4.5275 -4.4675 1.0854 1.1792 1.3747 2.3999 2.4553</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">beta</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">8.81723717</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">406.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-407.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">5.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-7.998732 8.166516 0.167784 -5.445504 3.565304 -1.880200 -11.849682 11.327538 -0.522144</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">4.9782</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-235.132665</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">19.120450</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5029.304750 -5268.680348 -239.375598 5869.613593 -6092.230324 -222.616731 4863.030057 -5106.435722 -243.405665 -17.752819 17.389795 -0.363025 -14.705343 15.119690 0.414347 -5.029826 5.146424 0.116598</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">1-206</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>
