<?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">node041.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">2023-10-23T13:39:23.701</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3,36,38,40,73</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">v</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,4-11,37,39,41-47,72</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">12,16,20,24,28,32,48,52,56,60,64,68</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">13-15,17-19,21-23,25-27,29-31,33-35,49-51,53-55,57-59,61-63,65-67,69-71</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbe0</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">v o c h</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="V"
                        id="a1"
                        x3="0.76355891"
                        y3="-2.09146673"
                        z3="-0.66460457"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.26395326"
                        y3="-3.53290546"
                        z3="-1.07838772"/>
                  <atom elementType="V"
                        id="a3"
                        x3="-0.55830355"
                        y3="0.55487327"
                        z3="-2.05394275"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.97328167"
                        y3="0.95473293"
                        z3="-3.5229794"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.12699322"
                        y3="-2.52087689"
                        z3="-0.19677187"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.05749429"
                        y3="-1.3389813"
                        z3="-2.35704789"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.30496436"
                        y3="-0.18939992"
                        z3="-1.37913787"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.45696152"
                        y3="-1.05989095"
                        z3="-0.81520587"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.37664384"
                        y3="1.11761778"
                        z3="-2.06392586"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.9851103"
                        y3="2.26681236"
                        z3="-1.08290911"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.06105263"
                        y3="-0.03999844"
                        z3="0.13707579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75242985"
                        y3="-3.57354558"
                        z3="-0.87517305"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.81113811"
                        y3="-3.61575613"
                        z3="-0.59971784"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.266538"
                        y3="-4.51865233"
                        z3="-0.60736328"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.67242667"
                        y3="-3.45451907"
                        z3="-1.96128878"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.67066059"
                        y3="-1.59939465"
                        z3="-3.59286244"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.07326687"
                        y3="-1.50315144"
                        z3="-4.39137112"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.08227654"
                        y3="-2.61389783"
                        z3="-3.59696593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.47702004"
                        y3="-0.88832805"
                        z3="-3.79812721"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.08170572"
                        y3="-0.87803578"
                        z3="-2.32491687"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.43973171"
                        y3="-0.17025929"
                        z3="-3.08052715"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9371839"
                        y3="-1.34962243"
                        z3="-1.83044733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.49815864"
                        y3="-1.64958463"
                        z3="-2.83670242"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.44971764"
                        y3="-1.31680868"
                        z3="-1.76863006"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43168211"
                        y3="-1.08147122"
                        z3="-1.34280591"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.31655239"
                        y3="-0.69733326"
                        z3="-2.66212744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.42061927"
                        y3="-2.3717442"
                        z3="-2.05992583"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.67374558"
                        y3="2.26725089"
                        z3="-2.81385792"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.71372862"
                        y3="2.56395578"
                        z3="-2.64320808"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0181739"
                        y3="3.10122291"
                        z3="-2.54464359"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.52417926"
                        y3="2.05171953"
                        z3="-3.87747155"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.08158761"
                        y3="2.99722699"
                        z3="-1.56756847"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.30132227"
                        y3="3.82998874"
                        z3="-0.89164215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.97338985"
                        y3="2.36906747"
                        z3="-1.65835464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.84280495"
                        y3="3.38724165"
                        z3="-2.56317998"/>
                  <atom elementType="V"
                        id="a36"
                        x3="-0.66384228"
                        y3="2.03334505"
                        z3="0.85903914"/>
                  <atom elementType="O"
                        id="a37"
                        x3="-1.10635726"
                        y3="3.41921733"
                        z3="1.47830047"/>
                  <atom elementType="V"
                        id="a38"
                        x3="2.16121582"
                        y3="0.83411722"
                        z3="-0.26533421"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.63691094"
                        y3="1.38234494"
                        z3="-0.41187286"/>
                  <atom elementType="V"
                        id="a40"
                        x3="0.65579261"
                        y3="-0.61211156"
                        z3="2.24399549"/>
                  <atom elementType="O"
                        id="a41"
                        x3="1.0675857"
                        y3="-1.00872855"
                        z3="3.70416932"/>
                  <atom elementType="O"
                        id="a42"
                        x3="1.25150299"
                        y3="2.43849862"
                        z3="0.47853426"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-0.06723234"
                        y3="1.11152993"
                        z3="2.6004331"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.27336011"
                        y3="0.2277308"
                        z3="1.70000582"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-2.33360008"
                        y3="0.97817485"
                        z3="1.09140032"/>
                  <atom elementType="O"
                        id="a46"
                        x3="-1.11607103"
                        y3="-1.30380828"
                        z3="2.2403953"/>
                  <atom elementType="O"
                        id="a47"
                        x3="1.22524855"
                        y3="-2.18625019"
                        z3="1.33995906"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.59862199"
                        y3="3.75878551"
                        z3="0.1689841"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.65312144"
                        y3="3.80694172"
                        z3="-0.12136636"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.98662869"
                        y3="4.15324322"
                        z3="-0.64960477"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.43092086"
                        y3="4.39428846"
                        z3="1.04592688"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-0.86940845"
                        y3="1.3064759"
                        z3="3.7400608"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.34672625"
                        y3="0.92807388"
                        z3="4.62420177"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.07570099"
                        y3="2.37397705"
                        z3="3.84557211"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.81419691"
                        y3="0.76650955"
                        z3="3.62176185"/>
                  <atom elementType="C"
                        id="a56"
                        x3="2.95566768"
                        y3="1.06997945"
                        z3="2.59719273"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.10641946"
                        y3="0.54689758"
                        z3="3.54683335"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.91600015"
                        y3="1.34750017"
                        z3="2.15679091"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.36525206"
                        y3="1.97459055"
                        z3="2.77439845"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.62128595"
                        y3="1.52083648"
                        z3="1.00178527"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.0278036"
                        y3="1.4223581"
                        z3="-0.01055532"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.29009453"
                        y3="0.98351067"
                        z3="1.68361873"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-3.59689762"
                        y3="2.58111931"
                        z3="1.27343815"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-1.37624931"
                        y3="-2.55105533"
                        z3="2.83762739"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.45617917"
                        y3="-2.7144602"
                        z3="2.85300068"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.89948079"
                        y3="-3.34517722"
                        z3="2.25423899"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-0.97266417"
                        y3="-2.56029395"
                        z3="3.85499196"/>
                  <atom elementType="C"
                        id="a68"
                        x3="2.44894732"
                        y3="-2.78499449"
                        z3="1.69242293"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.53817848"
                        y3="-3.73772048"
                        z3="1.16559862"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.27645039"
                        y3="-2.13145758"
                        z3="1.39865226"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.48080985"
                        y3="-2.94155522"
                        z3="2.77530343"/>
                  <atom elementType="O"
                        id="a72"
                        x3="-3.47956706"
                        y3="-1.49985225"
                        z3="0.81307067"/>
                  <atom elementType="V"
                        id="a73"
                        x3="-2.06311414"
                        y3="-0.89337581"
                        z3="0.45847727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
               </bondArray>
               <formula concise="C12H36O19V6">
                  <atomArray count="12 36 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/12CH3O.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73VO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="dispersion">
                  <scalar dataType="xsd:string" dictRef="t:correction">disp3</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="120" startLine="120">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 36</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1486" startLine="1486">
                     <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="2035" startLine="2035">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">v o c h</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">6 19 12 36</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">92 46 46 8</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">45 31 31 6</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s4p4d1f|17s11p7d1f] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="3401" startLine="3401">
                     <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">node041.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">node041.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T13:41:26.422</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="0.76352882"
                                 y3="-2.09140204"
                                 z3="-0.6645762"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.26392729"
                                 y3="-3.53283104"
                                 z3="-1.07839664"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.55828931"
                                 y3="0.55493635"
                                 z3="-2.05394481"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.97327512"
                                 y3="0.95483762"
                                 z3="-3.52296685"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.12699022"
                                 y3="-2.52091157"
                                 z3="-0.19671045"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.05748167"
                                 y3="-1.3389253"
                                 z3="-2.35703738"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.30494561"
                                 y3="-0.1893228"
                                 z3="-1.37908216"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.45699446"
                                 y3="-1.05992608"
                                 z3="-0.81508032"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.37665009"
                                 y3="1.11765646"
                                 z3="-2.06388347"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.98500996"
                                 y3="2.26690058"
                                 z3="-1.08293495"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.06106926"
                                 y3="-0.04000265"
                                 z3="0.13712755"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.75240547"
                                 y3="-3.57344754"
                                 z3="-0.8753358"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.81113156"
                                 y3="-3.61569697"
                                 z3="-0.59995973"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.26654904"
                                 y3="-4.51861331"
                                 z3="-0.60767631"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.67233049"
                                 y3="-3.45422939"
                                 z3="-1.96142133"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.67073523"
                                 y3="-1.59924958"
                                 z3="-3.59282268"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.0731083"
                                 y3="-1.50289058"
                                 z3="-4.39139432"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.08230784"
                                 y3="-2.61376888"
                                 z3="-3.59699822"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.47714342"
                                 y3="-0.8882047"
                                 z3="-3.79795074"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.08171495"
                                 y3="-0.87786495"
                                 z3="-2.32490465"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.43964587"
                                 y3="-0.17005875"
                                 z3="-3.0805303"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.93725878"
                                 y3="-1.34938857"
                                 z3="-1.83049127"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.49821467"
                                 y3="-1.64945175"
                                 z3="-2.83667602"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.44971537"
                                 y3="-1.3168344"
                                 z3="-1.76854006"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.43169568"
                                 y3="-1.08147679"
                                 z3="-1.34276807"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.31651033"
                                 y3="-0.69737502"
                                 z3="-2.66203725"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.42062649"
                                 y3="-2.37177155"
                                 z3="-2.05982484"/>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.67378965"
                                 y3="2.26724594"
                                 z3="-2.81384824"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.71381747"
                                 y3="2.56385176"
                                 z3="-2.64330225"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.01833096"
                                 y3="3.10128538"
                                 z3="-2.54457557"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.52409547"
                                 y3="2.05174121"
                                 z3="-3.87744814"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.0816641"
                                 y3="2.99707163"
                                 z3="-1.56757932"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.30146664"
                                 y3="3.82989306"
                                 z3="-0.89175045"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.97336251"
                                 y3="2.36875552"
                                 z3="-1.65819532"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.84305488"
                                 y3="3.38698343"
                                 z3="-2.56326936"/>
                           <atom elementType="V"
                                 id="a36"
                                 x3="-0.66384283"
                                 y3="2.03330409"
                                 z3="0.85905348"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.10646608"
                                 y3="3.4191542"
                                 z3="1.47828226"/>
                           <atom elementType="V"
                                 id="a38"
                                 x3="2.1611789"
                                 y3="0.83409664"
                                 z3="-0.26528177"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.63687837"
                                 y3="1.38229811"
                                 z3="-0.41187586"/>
                           <atom elementType="V"
                                 id="a40"
                                 x3="0.65584478"
                                 y3="-0.61214652"
                                 z3="2.24411847"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="1.06764663"
                                 y3="-1.00880657"
                                 z3="3.7042729"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.25151913"
                                 y3="2.43847558"
                                 z3="0.47865575"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.06712531"
                                 y3="1.11152478"
                                 z3="2.60049806"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="2.27341963"
                                 y3="0.22761372"
                                 z3="1.70007269"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-2.333598"
                                 y3="0.97812026"
                                 z3="1.09154453"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-1.11605864"
                                 y3="-1.30373046"
                                 z3="2.24053548"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="1.22515246"
                                 y3="-2.18629396"
                                 z3="1.34004605"/>
                           <atom elementType="C"
                                 id="a48"
                                 x3="1.59848936"
                                 y3="3.75873113"
                                 z3="0.16879155"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.65295282"
                                 y3="3.80692924"
                                 z3="-0.12167768"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.98637304"
                                 y3="4.15294887"
                                 z3="-0.64981525"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.43081911"
                                 y3="4.39440889"
                                 z3="1.04561248"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-0.86924134"
                                 y3="1.30658338"
                                 z3="3.74014459"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.34652254"
                                 y3="0.92826853"
                                 z3="4.62430087"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.07552535"
                                 y3="2.37409361"
                                 z3="3.84556319"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.81404208"
                                 y3="0.76661858"
                                 z3="3.62195243"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="2.95575439"
                                 y3="1.06993116"
                                 z3="2.59717071"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.10660526"
                                 y3="0.54691468"
                                 z3="3.54683144"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.91604055"
                                 y3="1.34747439"
                                 z3="2.15668643"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.36531947"
                                 y3="1.97452913"
                                 z3="2.77437332"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.62133192"
                                 y3="1.52064345"
                                 z3="1.00170354"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.02769279"
                                 y3="1.42205122"
                                 z3="-0.01068049"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.29017543"
                                 y3="0.98326988"
                                 z3="1.68346001"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.59711817"
                                 y3="2.58093993"
                                 z3="1.27330746"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.37629328"
                                 y3="-2.55097804"
                                 z3="2.83773622"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.45622394"
                                 y3="-2.71437378"
                                 z3="2.85303917"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.8995031"
                                 y3="-3.34510863"
                                 z3="2.25437877"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.97278044"
                                 y3="-2.56023948"
                                 z3="3.85512937"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.44883667"
                                 y3="-2.78510739"
                                 z3="1.69241988"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.53801925"
                                 y3="-3.73779244"
                                 z3="1.16551669"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.27636011"
                                 y3="-2.13158516"
                                 z3="1.3986736"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.48074173"
                                 y3="-2.94176024"
                                 z3="2.77528541"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.47950695"
                                 y3="-1.49984282"
                                 z3="0.81316989"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-2.06305915"
                                 y3="-0.89338139"
                                 z3="0.45852221"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                        </bondArray>
                        <formula concise="C12H36O19V6">
                           <atomArray count="12 36 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/12CH3O.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73VO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08013637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04206752</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.13512471</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07476046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03679845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.11593180</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:hostname">node041.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T13:41:28.316</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="0.76355891"
                                 y3="-2.09146673"
                                 z3="-0.66460457"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.26395327"
                                 y3="-3.53290546"
                                 z3="-1.07838772"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.55830355"
                                 y3="0.55487326"
                                 z3="-2.05394276"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.97328167"
                                 y3="0.95473293"
                                 z3="-3.5229794"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.12699322"
                                 y3="-2.52087689"
                                 z3="-0.19677187"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.05749429"
                                 y3="-1.3389813"
                                 z3="-2.35704788"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.30496435"
                                 y3="-0.18939991"
                                 z3="-1.37913787"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.45696152"
                                 y3="-1.05989095"
                                 z3="-0.81520587"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.37664384"
                                 y3="1.11761778"
                                 z3="-2.06392586"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.9851103"
                                 y3="2.26681236"
                                 z3="-1.08290911"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.06105263"
                                 y3="-0.03999844"
                                 z3="0.13707579"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.75242985"
                                 y3="-3.57354558"
                                 z3="-0.87517305"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.81113811"
                                 y3="-3.61575613"
                                 z3="-0.59971784"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.266538"
                                 y3="-4.51865233"
                                 z3="-0.60736328"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.67242668"
                                 y3="-3.45451907"
                                 z3="-1.96128878"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.67066059"
                                 y3="-1.59939465"
                                 z3="-3.59286244"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.07326687"
                                 y3="-1.50315144"
                                 z3="-4.39137112"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.08227654"
                                 y3="-2.61389783"
                                 z3="-3.59696593"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.47702004"
                                 y3="-0.88832805"
                                 z3="-3.79812721"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.08170573"
                                 y3="-0.87803578"
                                 z3="-2.32491687"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.43973171"
                                 y3="-0.17025929"
                                 z3="-3.08052715"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9371839"
                                 y3="-1.34962242"
                                 z3="-1.83044733"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.49815864"
                                 y3="-1.64958463"
                                 z3="-2.83670242"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.44971764"
                                 y3="-1.31680868"
                                 z3="-1.76863006"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.43168211"
                                 y3="-1.08147121"
                                 z3="-1.34280592"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.31655239"
                                 y3="-0.69733326"
                                 z3="-2.66212744"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.42061927"
                                 y3="-2.3717442"
                                 z3="-2.05992583"/>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.67374558"
                                 y3="2.26725089"
                                 z3="-2.81385792"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.71372861"
                                 y3="2.56395578"
                                 z3="-2.64320808"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0181739"
                                 y3="3.10122291"
                                 z3="-2.54464359"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.52417926"
                                 y3="2.05171953"
                                 z3="-3.87747155"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.08158761"
                                 y3="2.99722698"
                                 z3="-1.56756847"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.30132227"
                                 y3="3.82998874"
                                 z3="-0.89164215"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.97338985"
                                 y3="2.36906747"
                                 z3="-1.65835464"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.84280495"
                                 y3="3.38724165"
                                 z3="-2.56317998"/>
                           <atom elementType="V"
                                 id="a36"
                                 x3="-0.66384228"
                                 y3="2.03334505"
                                 z3="0.85903913"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.10635726"
                                 y3="3.41921732"
                                 z3="1.47830047"/>
                           <atom elementType="V"
                                 id="a38"
                                 x3="2.16121582"
                                 y3="0.83411723"
                                 z3="-0.26533421"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.63691094"
                                 y3="1.38234494"
                                 z3="-0.41187286"/>
                           <atom elementType="V"
                                 id="a40"
                                 x3="0.65579261"
                                 y3="-0.61211156"
                                 z3="2.24399549"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="1.0675857"
                                 y3="-1.00872855"
                                 z3="3.70416932"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.25150299"
                                 y3="2.43849862"
                                 z3="0.47853426"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.06723233"
                                 y3="1.11152993"
                                 z3="2.6004331"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="2.27336011"
                                 y3="0.2277308"
                                 z3="1.70000582"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-2.33360008"
                                 y3="0.97817485"
                                 z3="1.09140033"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-1.11607103"
                                 y3="-1.30380827"
                                 z3="2.2403953"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="1.22524855"
                                 y3="-2.18625019"
                                 z3="1.33995906"/>
                           <atom elementType="C"
                                 id="a48"
                                 x3="1.59862199"
                                 y3="3.75878551"
                                 z3="0.1689841"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.65312144"
                                 y3="3.80694172"
                                 z3="-0.12136636"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.98662868"
                                 y3="4.15324322"
                                 z3="-0.64960477"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.43092086"
                                 y3="4.39428846"
                                 z3="1.04592688"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-0.86940845"
                                 y3="1.3064759"
                                 z3="3.74006081"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.34672625"
                                 y3="0.92807388"
                                 z3="4.62420177"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.07570099"
                                 y3="2.37397705"
                                 z3="3.84557211"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.81419691"
                                 y3="0.76650955"
                                 z3="3.62176185"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="2.95566768"
                                 y3="1.06997945"
                                 z3="2.59719273"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.10641946"
                                 y3="0.54689758"
                                 z3="3.54683335"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.91600016"
                                 y3="1.34750017"
                                 z3="2.15679091"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.36525205"
                                 y3="1.97459055"
                                 z3="2.77439844"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.62128595"
                                 y3="1.52083648"
                                 z3="1.00178526"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.0278036"
                                 y3="1.4223581"
                                 z3="-0.01055532"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.29009453"
                                 y3="0.98351067"
                                 z3="1.68361873"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.59689762"
                                 y3="2.58111931"
                                 z3="1.27343815"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.37624931"
                                 y3="-2.55105533"
                                 z3="2.83762739"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.45617917"
                                 y3="-2.7144602"
                                 z3="2.85300068"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.89948079"
                                 y3="-3.34517722"
                                 z3="2.25423899"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.97266417"
                                 y3="-2.56029395"
                                 z3="3.85499196"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.44894732"
                                 y3="-2.78499449"
                                 z3="1.69242293"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.53817848"
                                 y3="-3.73772047"
                                 z3="1.16559862"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.27645039"
                                 y3="-2.13145758"
                                 z3="1.39865226"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.48080985"
                                 y3="-2.94155522"
                                 z3="2.77530343"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.47956706"
                                 y3="-1.49985225"
                                 z3="0.81307067"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-2.06311414"
                                 y3="-0.89337581"
                                 z3="0.45847727"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                        </bondArray>
                        <formula concise="C12H36O19V6">
                           <atomArray count="12 36 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/12CH3O.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73VO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08012246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04207144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.13505635</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07474788</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03680192</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.11586999</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">node041.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">9 Jul 2018 at 10:31:25</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T13:39:23.701</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">node041.lawrence</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:program">TURBOMOLE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:programDate">1 Jul 2018 at 20:38:15</scalar>
                        <scalar dataType="xsd:string"
                                dictRef="cc:programVersion"
                                id="programVersion">7.3</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T13:41:26.422</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="V"
                                 id="a1"
                                 x3="0.76352882"
                                 y3="-2.09140204"
                                 z3="-0.6645762"/>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.26392729"
                                 y3="-3.53283104"
                                 z3="-1.07839664"/>
                           <atom elementType="V"
                                 id="a3"
                                 x3="-0.55828931"
                                 y3="0.55493635"
                                 z3="-2.05394481"/>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.97327512"
                                 y3="0.95483762"
                                 z3="-3.52296685"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.12699022"
                                 y3="-2.52091157"
                                 z3="-0.19671045"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.05748167"
                                 y3="-1.3389253"
                                 z3="-2.35703738"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.30494561"
                                 y3="-0.1893228"
                                 z3="-1.37908216"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.45699446"
                                 y3="-1.05992608"
                                 z3="-0.81508032"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.37665009"
                                 y3="1.11765646"
                                 z3="-2.06388347"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.98500996"
                                 y3="2.26690058"
                                 z3="-1.08293495"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.06106926"
                                 y3="-0.04000265"
                                 z3="0.13712755"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.75240547"
                                 y3="-3.57344754"
                                 z3="-0.8753358"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.81113156"
                                 y3="-3.61569697"
                                 z3="-0.59995973"/>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.26654904"
                                 y3="-4.51861331"
                                 z3="-0.60767631"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.67233049"
                                 y3="-3.45422939"
                                 z3="-1.96142133"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.67073523"
                                 y3="-1.59924958"
                                 z3="-3.59282268"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.0731083"
                                 y3="-1.50289058"
                                 z3="-4.39139432"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.08230784"
                                 y3="-2.61376888"
                                 z3="-3.59699822"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.47714342"
                                 y3="-0.8882047"
                                 z3="-3.79795074"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.08171495"
                                 y3="-0.87786495"
                                 z3="-2.32490465"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.43964587"
                                 y3="-0.17005875"
                                 z3="-3.0805303"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.93725878"
                                 y3="-1.34938857"
                                 z3="-1.83049127"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.49821467"
                                 y3="-1.64945175"
                                 z3="-2.83667602"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.44971537"
                                 y3="-1.3168344"
                                 z3="-1.76854006"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.43169568"
                                 y3="-1.08147679"
                                 z3="-1.34276807"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.31651033"
                                 y3="-0.69737502"
                                 z3="-2.66203725"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.42062649"
                                 y3="-2.37177155"
                                 z3="-2.05982484"/>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.67378965"
                                 y3="2.26724594"
                                 z3="-2.81384824"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.71381747"
                                 y3="2.56385176"
                                 z3="-2.64330225"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.01833096"
                                 y3="3.10128538"
                                 z3="-2.54457557"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.52409547"
                                 y3="2.05174121"
                                 z3="-3.87744814"/>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.0816641"
                                 y3="2.99707163"
                                 z3="-1.56757932"/>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.30146664"
                                 y3="3.82989306"
                                 z3="-0.89175045"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.97336251"
                                 y3="2.36875552"
                                 z3="-1.65819532"/>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.84305488"
                                 y3="3.38698343"
                                 z3="-2.56326936"/>
                           <atom elementType="V"
                                 id="a36"
                                 x3="-0.66384283"
                                 y3="2.03330409"
                                 z3="0.85905348"/>
                           <atom elementType="O"
                                 id="a37"
                                 x3="-1.10646608"
                                 y3="3.4191542"
                                 z3="1.47828226"/>
                           <atom elementType="V"
                                 id="a38"
                                 x3="2.1611789"
                                 y3="0.83409664"
                                 z3="-0.26528177"/>
                           <atom elementType="O"
                                 id="a39"
                                 x3="3.63687837"
                                 y3="1.38229811"
                                 z3="-0.41187586"/>
                           <atom elementType="V"
                                 id="a40"
                                 x3="0.65584478"
                                 y3="-0.61214652"
                                 z3="2.24411847"/>
                           <atom elementType="O"
                                 id="a41"
                                 x3="1.06764663"
                                 y3="-1.00880657"
                                 z3="3.7042729"/>
                           <atom elementType="O"
                                 id="a42"
                                 x3="1.25151913"
                                 y3="2.43847558"
                                 z3="0.47865575"/>
                           <atom elementType="O"
                                 id="a43"
                                 x3="-0.06712531"
                                 y3="1.11152478"
                                 z3="2.60049806"/>
                           <atom elementType="O"
                                 id="a44"
                                 x3="2.27341963"
                                 y3="0.22761372"
                                 z3="1.70007269"/>
                           <atom elementType="O"
                                 id="a45"
                                 x3="-2.333598"
                                 y3="0.97812026"
                                 z3="1.09154453"/>
                           <atom elementType="O"
                                 id="a46"
                                 x3="-1.11605864"
                                 y3="-1.30373046"
                                 z3="2.24053548"/>
                           <atom elementType="O"
                                 id="a47"
                                 x3="1.22515246"
                                 y3="-2.18629396"
                                 z3="1.34004605"/>
                           <atom elementType="C"
                                 id="a48"
                                 x3="1.59848936"
                                 y3="3.75873113"
                                 z3="0.16879155"/>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.65295282"
                                 y3="3.80692924"
                                 z3="-0.12167768"/>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.98637304"
                                 y3="4.15294887"
                                 z3="-0.64981525"/>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.43081911"
                                 y3="4.39440889"
                                 z3="1.04561248"/>
                           <atom elementType="C"
                                 id="a52"
                                 x3="-0.86924134"
                                 y3="1.30658338"
                                 z3="3.74014459"/>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.34652254"
                                 y3="0.92826853"
                                 z3="4.62430087"/>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.07552535"
                                 y3="2.37409361"
                                 z3="3.84556319"/>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.81404208"
                                 y3="0.76661858"
                                 z3="3.62195243"/>
                           <atom elementType="C"
                                 id="a56"
                                 x3="2.95575439"
                                 y3="1.06993116"
                                 z3="2.59717071"/>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.10660526"
                                 y3="0.54691468"
                                 z3="3.54683144"/>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.91604055"
                                 y3="1.34747439"
                                 z3="2.15668643"/>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.36531947"
                                 y3="1.97452913"
                                 z3="2.77437332"/>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-3.62133192"
                                 y3="1.52064345"
                                 z3="1.00170354"/>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.02769279"
                                 y3="1.42205122"
                                 z3="-0.01068049"/>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-4.29017543"
                                 y3="0.98326988"
                                 z3="1.68346001"/>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-3.59711817"
                                 y3="2.58093993"
                                 z3="1.27330746"/>
                           <atom elementType="C"
                                 id="a64"
                                 x3="-1.37629328"
                                 y3="-2.55097804"
                                 z3="2.83773622"/>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.45622394"
                                 y3="-2.71437378"
                                 z3="2.85303917"/>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-0.8995031"
                                 y3="-3.34510863"
                                 z3="2.25437877"/>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-0.97278044"
                                 y3="-2.56023948"
                                 z3="3.85512937"/>
                           <atom elementType="C"
                                 id="a68"
                                 x3="2.44883667"
                                 y3="-2.78510739"
                                 z3="1.69241988"/>
                           <atom elementType="H"
                                 id="a69"
                                 x3="2.53801925"
                                 y3="-3.73779244"
                                 z3="1.16551669"/>
                           <atom elementType="H"
                                 id="a70"
                                 x3="3.27636011"
                                 y3="-2.13158516"
                                 z3="1.3986736"/>
                           <atom elementType="H"
                                 id="a71"
                                 x3="2.48074173"
                                 y3="-2.94176024"
                                 z3="2.77528541"/>
                           <atom elementType="O"
                                 id="a72"
                                 x3="-3.47950695"
                                 y3="-1.49984282"
                                 z3="0.81316989"/>
                           <atom elementType="V"
                                 id="a73"
                                 x3="-2.06305915"
                                 y3="-0.89338139"
                                 z3="0.45852221"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a73" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a73" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a38" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a42" order="S"/>
                           <bond atomRefs2="a36 a45" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a44" order="S"/>
                           <bond atomRefs2="a38 a42" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a40 a46" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a52" order="S"/>
                           <bond atomRefs2="a44 a56" order="S"/>
                           <bond atomRefs2="a45 a73" order="S"/>
                           <bond atomRefs2="a45 a60" order="S"/>
                           <bond atomRefs2="a46 a73" order="S"/>
                           <bond atomRefs2="a46 a64" order="S"/>
                           <bond atomRefs2="a47 a68" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a56 a59" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a67" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                        </bondArray>
                        <formula concise="C12H36O19V6">
                           <atomArray count="12 36 19 6" elementType="C H O V"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">753.7660000000005</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/12CH3O.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73VO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08013637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04206752</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.13512471</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07476046</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03679845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.11593180</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="ridft">
                  <module cmlx:templateRef="program">
                     <list cmlx:templateRef="prog">
                        <scalar dataType="xsd:string" dictRef="t:module">ridft</scalar>
                     </list>
                     <scalar dataType="xsd:date" dictRef="cc:date">2023-10-23T13:41:28.316</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.08012246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.04207144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.13505635</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07474788</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.03680192</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.11586999</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2023-10-23T13:44:06.630</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        x3="1.22524855"
                        y3="-2.18625019"
                        z3="1.33995906"/>
                  <atom elementType="C"
                        id="a48"
                        x3="1.59862199"
                        y3="3.75878551"
                        z3="0.1689841"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.65312144"
                        y3="3.80694172"
                        z3="-0.12136636"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.98662868"
                        y3="4.15324322"
                        z3="-0.64960477"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.43092086"
                        y3="4.39428846"
                        z3="1.04592688"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-0.86940845"
                        y3="1.3064759"
                        z3="3.74006081"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.34672625"
                        y3="0.92807388"
                        z3="4.62420177"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.07570099"
                        y3="2.37397705"
                        z3="3.84557211"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-1.81419691"
                        y3="0.76650955"
                        z3="3.62176185"/>
                  <atom elementType="C"
                        id="a56"
                        x3="2.95566768"
                        y3="1.06997945"
                        z3="2.59719273"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.10641946"
                        y3="0.54689758"
                        z3="3.54683335"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.91600016"
                        y3="1.34750017"
                        z3="2.15679091"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.36525205"
                        y3="1.97459055"
                        z3="2.77439844"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.62128595"
                        y3="1.52083648"
                        z3="1.00178526"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.0278036"
                        y3="1.4223581"
                        z3="-0.01055532"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-4.29009453"
                        y3="0.98351067"
                        z3="1.68361873"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-3.59689762"
                        y3="2.58111931"
                        z3="1.27343815"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-1.37624931"
                        y3="-2.55105533"
                        z3="2.83762739"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.45617917"
                        y3="-2.7144602"
                        z3="2.85300068"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-0.89948079"
                        y3="-3.34517722"
                        z3="2.25423899"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-0.97266417"
                        y3="-2.56029395"
                        z3="3.85499196"/>
                  <atom elementType="C"
                        id="a68"
                        x3="2.44894732"
                        y3="-2.78499449"
                        z3="1.69242293"/>
                  <atom elementType="H"
                        id="a69"
                        x3="2.53817848"
                        y3="-3.73772047"
                        z3="1.16559862"/>
                  <atom elementType="H"
                        id="a70"
                        x3="3.27645039"
                        y3="-2.13145758"
                        z3="1.39865226"/>
                  <atom elementType="H"
                        id="a71"
                        x3="2.48080985"
                        y3="-2.94155522"
                        z3="2.77530343"/>
                  <atom elementType="O"
                        id="a72"
                        x3="-3.47956706"
                        y3="-1.49985225"
                        z3="0.81307067"/>
                  <atom elementType="V"
                        id="a73"
                        x3="-2.06311414"
                        y3="-0.89337581"
                        z3="0.45847727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a73" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a73" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a46" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a52" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a46 a73" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
               </bondArray>
               <formula concise="C12H36O19V6">
                  <atomArray count="12 36 19 6" elementType="C H O V"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">753.7660000000005</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/12CH3O.7O.6V/c12*1-2;;;;;;;;;;;;;/h12*1H3;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,5;16,6;20,7;24,8;28,9;32,10;48,42;52,43;56,44;60,45;64,46;68,47;2;4;11;37;39;41;72;1;3;36;38;40;73/CRV:12*2.1;;;;;;;;;;;;;/rA:73VO1VO1O3O3O3O3O3O3O0CHHHCHHHCHHHCHHHCHHHCHHHVO1VO1VO1O3O3O3O3O3O3CHHHCHHHCHHHCHHHCHHHCHHHO1V/rB:s1;;s3;s1;s1s3;s3;s1;s3;s3;;s5;s12;s12;s12;s6;s16;s16;s16;s7;s20;s20;s20;s8;s24;s24;s24;s9;s28;s28;s28;s10;s32;s32;s32;s10;s36;s8s9;s38;;s40;s36s38;s36s40;s38s40;s36;s40;s1s40;s42;s48;s48;s48;s43;s52;s52;s52;s44;s56;s56;s56;s45;s60;s60;s60;s46;s64;s64;s64;s47;s68;s68;s68;;s5s7s45s46s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">202</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">202</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">0.0000004</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">0.0000691</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">0.0000154</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">0.0003808</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">0.0000928</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">202</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">202</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10760.335503919</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.119322048</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">198a|199a|200a|201a|202a|203a|204a|205a|206a|207a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.12924 -0.12033 -0.11784 -0.11764 -0.10137 -0.01541 0.02031 0.02032 0.06399 0.06594</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.5170 -3.2744 -3.2066 -3.2010 -2.7584 -0.4194 0.5526 0.5530 1.7412 1.7943</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18412 -0.17385 -0.17150 -0.16631 -0.16559 -0.00947 0.02163 0.02164 0.07819 0.08391</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-5.0102 -4.7307 -4.6668 -4.5256 -4.5059 -0.2576 0.5885 0.5888 2.1277 2.2832</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">8.82135563</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">398.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-399.000000</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">29.749656 -29.658566 0.091091 -14.647164 14.524784 -0.122380 46.116255 -45.642033 0.474222</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">1.2662</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-229.690406</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">7.814282</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4876.745605 -5108.572684 -231.827080 4889.744192 -5121.462328 -231.718136 4912.603550 -5138.129553 -225.526004 0.484325 -0.981266 -0.496941 14.460107 -12.524195 1.935911 -8.041160 6.210866 -1.830294</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">202</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">202</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">0.0000004</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">0.0000691</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">0.0000154</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">0.0003808</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">0.0000928</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">1447</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">202</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1447</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">202</scalar>
               </module>
               <module cmlx:templateRef="nuclear.repulsion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10760.335503919</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="t:empdispcorrection"
                          units="nonsi:hartree">-0.119322048</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">198a|199a|200a|201a|202a|203a|204a|205a|206a|207a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.12924 -0.12033 -0.11784 -0.11764 -0.10137 -0.01541 0.02031 0.02032 0.06399 0.06594</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-3.5170 -3.2744 -3.2066 -3.2010 -2.7584 -0.4194 0.5526 0.5530 1.7412 1.7943</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <scalar dictRef="t:spin">alpha</scalar>
                  </module>
                  <module cmlx:templateRef="unrestricted.orbitals.beta">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">193a|194a|195a|196a|197a|198a|199a|200a|201a|202a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18412 -0.17385 -0.17150 -0.16631 -0.16559 -0.00947 0.02163 0.02164 0.07819 0.08391</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-5.0102 -4.7307 -4.6668 -4.5256 -4.5059 -0.2576 0.5885 0.5888 2.1277 2.2832</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">8.82135563</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">398.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-399.000000</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">29.749656 -29.658566 0.091091 -14.647164 14.524784 -0.122380 46.116255 -45.642033 0.474222</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">1.2662</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-229.690406</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">7.814282</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4876.745605 -5108.572684 -231.827080 4889.744192 -5121.462328 -231.718136 4912.603550 -5138.129553 -225.526004 0.484325 -0.981266 -0.496941 14.460107 -12.524195 1.935911 -8.041160 6.210866 -1.830294</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">1-202</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-197</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
