<?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:m="http://www.iochem-bd.org/dictionary/molcas/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="molcas.log">
   <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:programVersion">
                  <scalar dataType="xsd:string">23.02</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string">251-g879886393</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string" id="program">Molcas</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Sun Jul 30 18:20:55 2023 ---</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">RASSCF</scalar>
               </parameter>
               <map id="copy.0">
                  <link from="U1" to="U"/>
                  <link from="U1" to="U"/>
                  <link from="C1" to="C"/>
                  <link from="C2" to="C"/>
                  <link from="C3" to="C"/>
                  <link from="C4" to="C"/>
                  <link from="C5" to="C"/>
                  <link from="C6" to="C"/>
                  <link from="C6" to="C"/>
                  <link from="C7" to="C"/>
                  <link from="C8" to="C"/>
                  <link from="C9" to="C"/>
                  <link from="C10" to="C"/>
                  <link from="C11" to="C"/>
                  <link from="C12" to="C"/>
                  <link from="C12" to="C"/>
                  <link from="B1" to="B"/>
                  <link from="B2" to="B"/>
                  <link from="B3" to="B"/>
                  <link from="B3" to="B"/>
                  <link from="H1" to="H"/>
                  <link from="H2" to="H"/>
                  <link from="H3" to="H"/>
                  <link from="H4" to="H"/>
                  <link from="H5" to="H"/>
                  <link from="H6" to="H"/>
                  <link from="H7" to="H"/>
                  <link from="H8" to="H"/>
                  <link from="H9" to="H"/>
                  <link from="H10" to="H"/>
                  <link from="H11" to="H"/>
                  <link from="H12" to="H"/>
                  <link from="H13" to="H"/>
                  <link from="H14" to="H"/>
                  <link from="H15" to="H"/>
                  <link from="H16" to="H"/>
                  <link from="H17" to="H"/>
                  <link from="H18" to="H"/>
                  <link from="H19" to="H"/>
                  <link from="H20" to="H"/>
                  <link from="H21" to="H"/>
                  <link from="H22" to="H"/>
                  <link from="H23" to="H"/>
                  <link from="H24" to="H"/>
                  <link from="H25" to="H"/>
                  <link from="H26" to="H"/>
                  <link from="H27" to="H"/>
                  <link from="H28" to="H"/>
                  <link from="H29" to="H"/>
                  <link from="H30" to="H"/>
                  <link from="H30" to="H"/>
                  <link from="H30" to="H"/>
               </map>
            </parameterList>
            <molecule id="initialization.0">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="-1.208579"
                        y3="-0.001723"
                        z3="0.002331">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">92</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.338469"
                        y3="-1.159332"
                        z3="-0.806195">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.317639"
                        y3="-1.278742"
                        z3="0.600708">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.343087"
                        y3="-0.120978"
                        z3="1.403321">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32026"
                        y3="1.157102"
                        z3="0.803432">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="1.340958"
                        y3="1.273147"
                        z3="-0.600659">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="1.316039"
                        y3="0.114649"
                        z3="-1.407747">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.479678"
                        y3="-2.398006"
                        z3="-1.646274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="1.322915"
                        y3="-2.643006"
                        z3="1.231606">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="1.489182"
                        y3="-0.230739"
                        z3="2.895496">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="1.327845"
                        y3="2.385946"
                        z3="1.669084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.484061"
                        y3="2.620584"
                        z3="-1.251824">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="1.319164"
                        y3="0.250426"
                        z3="-2.904832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.12841"
                        y3="-0.071247"
                        z3="2.353502">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a15"
                        x3="-2.131969"
                        y3="-2.002069"
                        z3="-1.231321">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a16"
                        x3="-2.131915"
                        y3="2.068405"
                        z3="-1.11113">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a17"
                        x3="2.194657"
                        y3="-3.084383"
                        z3="-1.190354">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="0.531656"
                        y3="-2.931048"
                        z3="-1.753632">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.844225"
                        y3="-2.164659"
                        z3="-2.643686">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.339968"
                        y3="0.221431"
                        z3="-3.30288">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="0.755107"
                        y3="-0.550914"
                        z3="-3.379182">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="0.868498"
                        y3="1.189514"
                        z3="-3.21899">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="2.184826"
                        y3="2.565768"
                        z3="-2.085868">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="0.53269"
                        y3="2.990387"
                        z3="-1.642516">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="1.867161"
                        y3="3.361587"
                        z3="-0.554259">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.349995"
                        y3="2.741418"
                        z3="1.843088">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="0.767058"
                        y3="3.199441"
                        z3="1.211806">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="0.876253"
                        y3="2.190339"
                        z3="2.639367">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="2.193178"
                        y3="0.516929"
                        z3="3.263086">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="0.539441"
                        y3="-0.073925"
                        z3="3.41308">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a31"
                        x3="1.869734"
                        y3="-1.206495"
                        z3="3.188047">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="2.344745"
                        y3="-2.97427"
                        z3="1.449524">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a33"
                        x3="0.764497"
                        y3="-2.652476"
                        z3="2.166163">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="0.86783"
                        y3="-3.384057"
                        z3="0.577793">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.423695"
                        y3="-1.269542"
                        z3="-1.95183">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.014857"
                        y3="-1.264221"
                        z3="-0.761727">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.566125"
                        y3="-2.950975"
                        z3="-1.817186">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.405318"
                        y3="-2.317613"
                        z3="-0.267027">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.402981"
                        y3="0.922768"
                        z3="2.143245">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.012548"
                        y3="-0.034418"
                        z3="1.481071">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.419131"
                        y3="-1.060828"
                        z3="2.078353">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.560169"
                        y3="-0.104001"
                        z3="3.469096">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.403718"
                        y3="1.392426"
                        z3="-1.86667">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.565575"
                        y3="3.05068"
                        z3="-1.639538">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.014862"
                        y3="1.291661"
                        z3="-0.709624">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.425032"
                        y3="2.325189"
                        z3="-0.115238">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <formula concise="C12H30B3U">
                  <atomArray count="12 30 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.59030999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18.3BH4.U/c1-7-8(2)10(4)12(6)11(5)9(7)3;;;;/h1-6H3;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,13,10,12,11,2,3,7,4,6,5;14;15;16;1/E:(1,2,3,4,5,6)(7,8,9,10,11,12);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3;3*1-1;/rA:46UC3C3C3C3C3C3CCCCCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s8;s8;s13;s13;s13;s12;s12;s12;s11;s11;s11;s10;s10;s10;s9;s9;s9;s15;s15;s15;s15;s14;s14;s14;s14;s16;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module dictRef="cc:userDefinedModule" id="inputbasis">
                  <module cmlx:templateRef="basis" id="inputbasis.0">
                     <array delimiter="|" dictRef="m:basis1" size="7">U|ANO-RCC-VTZP|||||</array>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">U1</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.208579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.001723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.002331</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="basis" id="inputbasis.1">
                     <array delimiter="|" dictRef="m:basis1" size="7">C|ANO-RCC-VTZP|||||</array>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C1</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.338469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.159332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.806195</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C2</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.317639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.278742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.600708</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C3</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.343087</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.120978</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.403321</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C4</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.320260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.157102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.803432</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C5</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.340958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.273147</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.600659</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C6</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.316039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.114649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.407747</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="basis" id="inputbasis.2">
                     <array delimiter="|" dictRef="m:basis1" size="7">C|ANO-RCC-VDZP|||||</array>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C7</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.479678</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.398006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.646274</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C8</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.322915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.643006</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.231606</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C9</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.489182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.230739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.895496</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.327845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.385946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.669084</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.484061</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.620584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.251824</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">C12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.319164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.250426</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.904832</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="basis" id="inputbasis.3">
                     <array delimiter="|" dictRef="m:basis1" size="7">B|ANO-RCC-VTZP|||||</array>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">B1</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.128410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.071247</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.353502</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">B2</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.131969</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.002069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.231321</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">B3</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.131915</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.068405</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.111130</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="basis" id="inputbasis.4">
                     <array delimiter="|" dictRef="m:basis1" size="7">H|ANO-RCC-MB|||||</array>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H1</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.194657</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.084383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.190354</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H2</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.531656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.931048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.753632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H3</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.844225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.164659</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.643686</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H4</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.339968</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.221431</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.302880</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H5</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.755107</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.550914</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.379182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H6</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.868498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.189514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.218990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H7</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.184826</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.565768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-2.085868</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H8</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.532690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.990387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.642516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H9</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.867161</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.361587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.554259</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.349995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.741418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.843088</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.767058</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.199441</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.211806</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H12</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.876253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.190339</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.639367</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.193178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.516929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.263086</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H14</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.539441</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.073925</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.413080</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.869734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.206495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.188047</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.344745</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.974270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.449524</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H17</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.764497</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.652476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.166163</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.867830</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.384057</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.577793</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.423695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.269542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.951830</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.014857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.264221</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.761727</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.566125</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.950975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.817186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.405318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.317613</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.267027</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.402981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.922768</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.143245</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.012548</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.034418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.481071</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.419131</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.060828</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">2.078353</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H26</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.560169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.104001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">3.469096</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H27</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.403718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.392426</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.866670</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.565575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">3.050680</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.639538</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H29</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.014862</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">1.291661</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.709624</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="m:label">H30</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.425032</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.325189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.115238</scalar>
                     </list>
                  </module>
               </module>
               <module dictRef="cc:userDefinedModule" id="m:inputlines">
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;SEWARD</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline">cholesky</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;RASSCF</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">FILEorb=/home/vlaisavljevich_lab/shared/sabyasachi/U-comp/Goodwin_comp/hexamethyl/pbe0/HS/F_10K/molcas_calc/pt2_9e13o_1Q.RasOrb;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">TYPEIndex</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">spin=4;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">symmetry=1;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">charge=0;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">nactel=9 0 0;  ras2=13;  ciroot=1 1 1;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">lumorb</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&gt;&gt;COPY $Project.JobIph $CurrDir/$Project.JobIph4</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;GRID_IT &amp;END</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">sparse</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">all</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">name=grid</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">fileorb=$CurrDir/$Project.RasOrb</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&amp;CASPT2</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">imaginary=0.2</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">xmul=all;</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">maxiter=1000</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline">&gt;&gt;COPY $Project.JobMix $CurrDir/$Project.JobMix4</scalar>
                  <scalar dataType="xsd:string" dictRef="m:inputline"/>
               </module>
               <module cmlx:templateRef="basisset" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section">
                     <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">U|ANO-RCC|||9S8P6D4F2G1H|</array>
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">92.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">92.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="6">s p d f g h</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="6">26 23 17 13 5 3</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="6">9 8 6 4 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">C|ANO-RCC|||4S3P2D1F|</array>
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="4">14 9 4 3</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">C|ANO-RCC|||3S2P1D|</array>
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">6.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">6.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="3">s p d</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="3">14 9 4</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="3">3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">B|ANO-RCC|||4S3P2D1F|</array>
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">5.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">5.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="4">s p d f</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="4">14 9 5 3</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="4">4 3 2 1</array>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="section">
                     <array dataType="xsd:string" delimiter="|" dictRef="m:basis" size="6">H|ANO-RCC|||1S|</array>
                     <module cmlx:templateRef="valence">
                        <scalar dataType="xsd:double" dictRef="m:effectivecharge">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="m:actualCharge">1.000000</scalar>
                        <list cmlx:templateRef="shells">
                           <array dataType="xsd:string" dictRef="m:shell" size="1">s</array>
                           <array dataType="xsd:integer" dictRef="m:nprim" size="1">8</array>
                           <array dataType="xsd:integer" dictRef="m:nbasis" size="1">1</array>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="module" id="seward">
                  <module cmlx:templateRef="seward.generate">
                     <list cmlx:templateRef="seward.line">
                        <scalar dataType="xsd:string" dictRef="x:line">Multipole Moment integrals up to order  2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Kinetic Energy integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Nuclear Attraction integrals (point charge)</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">One-Electron Hamiltonian integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Velocity integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Relativistic Douglas-Kroll-Hess integrals:</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- Parametrization         : EXP</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Hamiltonian: 2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Properties : 0</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- multipole moment operators</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- electric potential operators</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- contact operators</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Orbital angular momentum around (-0.6824 -0.0037  0.0023 )</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Velocity quadrupole around (-0.6824 -0.0037  0.0023 )</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Atomic mean-field integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">Cholesky decomposed two-electron repulsion integrals</scalar>
                        <scalar dataType="xsd:string" dictRef="x:line">- CD Threshold:   0.10E-03</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="symmetry">
                     <module cmlx:templateRef="charactertable">
                        <list dictRef="m:symelemexample">
                           <scalar dataType="xsd:string" dictRef="m:symelemexample">x, y, xy, Rz, z, xz, Ry, yz, Rx, I</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="m:symmelemdesc">C1</scalar>
                        <array dataType="xsd:string" dictRef="m:symmelementrow" size="1">E</array>
                        <array dataType="xsd:string" dictRef="m:irreductiblerepcol" size="1">a</array>
                        <matrix cols="1" dataType="xsd:integer" dictRef="m:characters" rows="1">1</matrix>
                     </module>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <molecule id="molecule">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.208579"
                                 y3="-0.001723"
                                 z3="0.002331">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">92</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.338469"
                                 y3="-1.159332"
                                 z3="-0.806195">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.317639"
                                 y3="-1.278742"
                                 z3="0.600708">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.343087"
                                 y3="-0.120978"
                                 z3="1.403321">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.32026"
                                 y3="1.157102"
                                 z3="0.803432">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.340958"
                                 y3="1.273147"
                                 z3="-0.600659">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.316039"
                                 y3="0.114649"
                                 z3="-1.407747">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.479678"
                                 y3="-2.398006"
                                 z3="-1.646274">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.322915"
                                 y3="-2.643006"
                                 z3="1.231606">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.489182"
                                 y3="-0.230739"
                                 z3="2.895496">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.327845"
                                 y3="2.385946"
                                 z3="1.669084">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.484061"
                                 y3="2.620584"
                                 z3="-1.251824">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.319164"
                                 y3="0.250426"
                                 z3="-2.904832">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-2.12841"
                                 y3="-0.071247"
                                 z3="2.353502">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a15"
                                 x3="-2.131969"
                                 y3="-2.002069"
                                 z3="-1.231321">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a16"
                                 x3="-2.131915"
                                 y3="2.068405"
                                 z3="-1.11113">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.194657"
                                 y3="-3.084383"
                                 z3="-1.190354">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.531656"
                                 y3="-2.931048"
                                 z3="-1.753632">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.844225"
                                 y3="-2.164659"
                                 z3="-2.643686">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.339968"
                                 y3="0.221431"
                                 z3="-3.30288">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.755107"
                                 y3="-0.550914"
                                 z3="-3.379182">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.868498"
                                 y3="1.189514"
                                 z3="-3.21899">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.184826"
                                 y3="2.565768"
                                 z3="-2.085868">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.53269"
                                 y3="2.990387"
                                 z3="-1.642516">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.867161"
                                 y3="3.361587"
                                 z3="-0.554259">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.349995"
                                 y3="2.741418"
                                 z3="1.843088">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.767058"
                                 y3="3.199441"
                                 z3="1.211806">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.876253"
                                 y3="2.190339"
                                 z3="2.639367">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.193178"
                                 y3="0.516929"
                                 z3="3.263086">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.539441"
                                 y3="-0.073925"
                                 z3="3.41308">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.869734"
                                 y3="-1.206495"
                                 z3="3.188047">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.344745"
                                 y3="-2.97427"
                                 z3="1.449524">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.764497"
                                 y3="-2.652476"
                                 z3="2.166163">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.86783"
                                 y3="-3.384057"
                                 z3="0.577793">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.423695"
                                 y3="-1.269542"
                                 z3="-1.95183">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.014857"
                                 y3="-1.264221"
                                 z3="-0.761727">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.566125"
                                 y3="-2.950975"
                                 z3="-1.817186">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.405318"
                                 y3="-2.317613"
                                 z3="-0.267027">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.402981"
                                 y3="0.922768"
                                 z3="2.143245">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.012548"
                                 y3="-0.034418"
                                 z3="1.481071">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.419131"
                                 y3="-1.060828"
                                 z3="2.078353">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.560169"
                                 y3="-0.104001"
                                 z3="3.469096">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.403718"
                                 y3="1.392426"
                                 z3="-1.86667">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.565575"
                                 y3="3.05068"
                                 z3="-1.639538">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.014862"
                                 y3="1.291661"
                                 z3="-0.709624">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.425032"
                                 y3="2.325189"
                                 z3="-0.115238">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C12H30B3U">
                           <atomArray count="12 30 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">414.59030999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18.3BH4.U/c1-7-8(2)10(4)12(6)11(5)9(7)3;;;;/h1-6H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,13,10,12,11,2,3,7,4,6,5;14;15;16;1/E:(1,2,3,4,5,6)(7,8,9,10,11,12);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3;3*1-1;/rA:46UC3C3C3C3C3C3CCCCCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s8;s8;s13;s13;s13;s12;s12;s12;s11;s11;s11;s10;s10;s10;s9;s9;s9;s15;s15;s15;s15;s14;s14;s14;s14;s16;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Sun Jul 30 18:54:54 2023</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="rasscf">
                  <module cmlx:templateRef="coordinates">
                     <molecule id="molecule">
                        <atomArray>
                           <atom elementType="U"
                                 id="a1"
                                 x3="-1.208579"
                                 y3="-0.001723"
                                 z3="0.002331">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">92</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.338469"
                                 y3="-1.159332"
                                 z3="-0.806195">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.317639"
                                 y3="-1.278742"
                                 z3="0.600708">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.343087"
                                 y3="-0.120978"
                                 z3="1.403321">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.32026"
                                 y3="1.157102"
                                 z3="0.803432">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.340958"
                                 y3="1.273147"
                                 z3="-0.600659">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.316039"
                                 y3="0.114649"
                                 z3="-1.407747">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.479678"
                                 y3="-2.398006"
                                 z3="-1.646274">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.322915"
                                 y3="-2.643006"
                                 z3="1.231606">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.489182"
                                 y3="-0.230739"
                                 z3="2.895496">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.327845"
                                 y3="2.385946"
                                 z3="1.669084">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.484061"
                                 y3="2.620584"
                                 z3="-1.251824">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.319164"
                                 y3="0.250426"
                                 z3="-2.904832">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a14"
                                 x3="-2.12841"
                                 y3="-0.071247"
                                 z3="2.353502">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a15"
                                 x3="-2.131969"
                                 y3="-2.002069"
                                 z3="-1.231321">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="B"
                                 id="a16"
                                 x3="-2.131915"
                                 y3="2.068405"
                                 z3="-1.11113">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.194657"
                                 y3="-3.084383"
                                 z3="-1.190354">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.531656"
                                 y3="-2.931048"
                                 z3="-1.753632">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.844225"
                                 y3="-2.164659"
                                 z3="-2.643686">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.339968"
                                 y3="0.221431"
                                 z3="-3.30288">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.755107"
                                 y3="-0.550914"
                                 z3="-3.379182">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.868498"
                                 y3="1.189514"
                                 z3="-3.21899">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.184826"
                                 y3="2.565768"
                                 z3="-2.085868">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.53269"
                                 y3="2.990387"
                                 z3="-1.642516">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.867161"
                                 y3="3.361587"
                                 z3="-0.554259">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.349995"
                                 y3="2.741418"
                                 z3="1.843088">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.767058"
                                 y3="3.199441"
                                 z3="1.211806">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.876253"
                                 y3="2.190339"
                                 z3="2.639367">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.193178"
                                 y3="0.516929"
                                 z3="3.263086">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.539441"
                                 y3="-0.073925"
                                 z3="3.41308">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.869734"
                                 y3="-1.206495"
                                 z3="3.188047">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.344745"
                                 y3="-2.97427"
                                 z3="1.449524">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.764497"
                                 y3="-2.652476"
                                 z3="2.166163">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.86783"
                                 y3="-3.384057"
                                 z3="0.577793">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.423695"
                                 y3="-1.269542"
                                 z3="-1.95183">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.014857"
                                 y3="-1.264221"
                                 z3="-0.761727">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.566125"
                                 y3="-2.950975"
                                 z3="-1.817186">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.405318"
                                 y3="-2.317613"
                                 z3="-0.267027">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.402981"
                                 y3="0.922768"
                                 z3="2.143245">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.012548"
                                 y3="-0.034418"
                                 z3="1.481071">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.419131"
                                 y3="-1.060828"
                                 z3="2.078353">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.560169"
                                 y3="-0.104001"
                                 z3="3.469096">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.403718"
                                 y3="1.392426"
                                 z3="-1.86667">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.565575"
                                 y3="3.05068"
                                 z3="-1.639538">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.014862"
                                 y3="1.291661"
                                 z3="-0.709624">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.425032"
                                 y3="2.325189"
                                 z3="-0.115238">
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                        </bondArray>
                        <formula concise="C12H30B3U">
                           <atomArray count="12 30 3 1" elementType="C H B U"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">414.59030999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18.3BH4.U/c1-7-8(2)10(4)12(6)11(5)9(7)3;;;;/h1-6H3;3*1H4;/q;3*-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,13,10,12,11,2,3,7,4,6,5;14;15;16;1/E:(1,2,3,4,5,6)(7,8,9,10,11,12);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3;3*1-1;/rA:46UC3C3C3C3C3C3CCCCCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s8;s8;s13;s13;s13;s12;s12;s12;s11;s11;s11;s10;s10;s10;s9;s9;s9;s15;s15;s15;s15;s14;s14;s14;s14;s16;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="wave.specs">
                     <scalar dataType="xsd:integer" dictRef="m:closedelec">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeelec">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeorbitals">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">391</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spinquantumnum">1.5</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
                  </module>
                  <module cmlx:templateRef="orbital.specs">
                     <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
                     <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:inactiveorb" size="1">100</array>
                     <array dataType="xsd:integer" dictRef="m:activeorb" size="1">13</array>
                     <array dataType="xsd:integer" dictRef="m:ras1orb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:ras2orb" size="1">13</array>
                     <array dataType="xsd:integer" dictRef="m:ras3orv" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">391</array>
                     <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:basisno" size="1">504</array>
                  </module>
                  <module cmlx:templateRef="ci.expansion">
                     <scalar dataType="xsd:integer" dictRef="m:determinants">490776</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:requiredroot">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:chosenroot">1</scalar>
                     <array dataType="xsd:integer" dictRef="m:ciroots" size="1">1</array>
                  </module>
                  <module cmlx:templateRef="wave.printout">
                     <module cmlx:templateRef="ci.coefficients">
                        <scalar dataType="xsd:double" dictRef="x:threshold">0.05</scalar>
                        <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
                        <scalar dataType="xsd:double" dictRef="m:orbitalenergy">-28496.108960</scalar>
                        <scalar dataType="xsd:string" dictRef="m:symmetry">1111111111111</scalar>
                        <array dataType="xsd:integer" dictRef="m:configuration" size="13">1373 4584 4884 5045 5049 7596 11214 16434 16442 17857 50371 68461 108082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="13">02022uu00u000|u2dudu0u000u0|02202u0u000u0|02022u00uu000|02022u0u000u0|020220uu00u00|0udu2udu000u0|0202200uu0u00|020220000uuu0|0udu2d0uu00u0|0udu2u0ud00u0|00022uuud00u0|00022u0u200u0</array>
                        <array dataType="xsd:double" dictRef="m:coeff" size="13">0.14084 -0.09561 0.12302 0.14223 -0.89420 0.13093 -0.07413 -0.12875 0.14309 0.06024 0.09906 0.06891 0.08489</array>
                        <array dataType="xsd:double" dictRef="m:weight" size="13">0.01984 0.00914 0.01513 0.02023 0.79960 0.01714 0.00550 0.01658 0.02047 0.00363 0.00981 0.00475 0.00721</array>
                     </module>
                     <module cmlx:templateRef="natural">
                        <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
                        <array dataType="xsd:integer" dictRef="m:symmetry" size="1">1</array>
                        <array dataType="xsd:double" dictRef="m:occup" size="10">0.033355 1.912148 0.084732 1.913425 1.962299 0.937205 0.073606 0.931023 0.099459 0.069769</array>
                     </module>
                  </module>
                  <module cmlx:templateRef="wave.specs">
                     <scalar dataType="xsd:integer" dictRef="m:closedelec">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeelec">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeorbitals">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">391</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spinquantumnum">1.5</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
                  </module>
                  <module cmlx:templateRef="orbital.specs">
                     <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
                     <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:inactiveorb" size="1">100</array>
                     <array dataType="xsd:integer" dictRef="m:activeorb" size="1">13</array>
                     <array dataType="xsd:integer" dictRef="m:ras1orb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:ras2orb" size="1">13</array>
                     <array dataType="xsd:integer" dictRef="m:ras3orv" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">391</array>
                     <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:basisno" size="1">504</array>
                  </module>
                  <module cmlx:templateRef="ci.expansion">
                     <scalar dataType="xsd:integer" dictRef="m:determinants">490776</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:requiredroot">1</scalar>
                     <array dataType="xsd:integer" dictRef="m:ciroots" size="1">1</array>
                     <scalar dataType="xsd:integer" dictRef="m:highestroot">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:passedroot">1</scalar>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Sun Jul 30 19:18:47 2023</scalar>
                  </module>
                  <module dictRef="mulliken">
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="mulliken.charges">
                           <scalar dataType="xsd:double" dictRef="m:electcharge">209.000000</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.000000</scalar>
                           <array dataType="xsd:string"
                                  delimiter="|"
                                  dictRef="m:center"
                                  size="46">U1|C1|C2|C3|C4|C5|C6|C7|C8|C9|C10|C11|C12|B1|B2|B3|H1|H2|H3|H4|H5|H6|H7|H8|H9|H10|H11|H12|H13|H14|H15|H16|H17|H18|H19|H20|H21|H22|H23|H24|H25|H26|H27|H28|H29|H30</array>
                           <array dataType="xsd:string" dictRef="m:basis" size="120">1s 2s 2px 2pz 2py 3s 3px 3pz 3py 4s 3d2+ 3d1+ 3d0 3d1- 3d2- 4px 4pz 4py 5s 4d2+ 4d1+ 4d0 4d1- 4d2- 5px 5pz 5py 6s 4f3+ 4f2+ 4f1+ 4f0 4f1- 4f2- 4f3- 5d2+ 5d1+ 5d0 5d1- 5d2- 6px 6pz 6py 7s 5f3+ 5f2+ 5f1+ 5f0 5f1- 5f2- 5f3- 6d2+ 6d1+ 6d0 6d1- 6d2- 7px 7pz 7py 5g4+ 5g3+ 5g2+ 5g1+ 5g0 5g1- 5g2- 5g3- 5g4- 6f3+ 6f2+ 6f1+ 6f0 6f1- 6f2- 6f3- 6g4+ 6g3+ 6g2+ 6g1+ 6g0 6g1- 6g2- 6g3- 6g4- 6h5+ 6h4+ 6h3+ 6h2+ 6h1+ 6h0 6h1- 6h2- 6h3- 6h4- 6h5- 7d2+ 7d1+ 7d0 7d1- 7d2- 7f3+ 7f2+ 7f1+ 7f0 7f1- 7f2- 7f3- 8s 8px 8pz 8py 8d2+ 8d1+ 8d0 8d1- 8d2- 9s 9px 9pz 9py</array>
                           <array dataType="xsd:double" dictRef="m:totalmulliken" size="46">90.1948 5.6850 5.6286 5.6829 5.6295 5.6867 5.6269 6.3797 6.3889 6.3801 6.3884 6.3796 6.3879 5.3965 5.3980 5.3963 0.9770 0.9551 0.9798 0.9746 0.9676 0.9682 0.9773 0.9552 0.9797 0.9745 0.9679 0.9682 0.9775 0.9554 0.9796 0.9749 0.9679 0.9682 1.0816 1.0710 1.0663 1.0814 1.0814 1.0716 1.0814 1.0661 1.0818 1.0661 1.0715 1.0814</array>
                           <array dataType="xsd:double" dictRef="m:nminuse" size="46">1.8052 0.3150 0.3714 0.3171 0.3705 0.3133 0.3731 -0.3797 -0.3889 -0.3801 -0.3884 -0.3796 -0.3879 -0.3965 -0.3980 -0.3963 0.0230 0.0449 0.0202 0.0254 0.0324 0.0318 0.0227 0.0448 0.0203 0.0255 0.0321 0.0318 0.0225 0.0446 0.0204 0.0251 0.0321 0.0318 -0.0816 -0.0710 -0.0663 -0.0814 -0.0814 -0.0716 -0.0814 -0.0661 -0.0818 -0.0661 -0.0715 -0.0814</array>
                           <matrix cols="46" dataType="xsd:double" dictRef="m:values" rows="120">2.0000 2.0034 2.0035 2.0037 2.0035 2.0034 2.0036 1.9986 1.9987 1.9986 1.9987 1.9986 1.9987 2.0003 2.0003 2.0003 0.9770 0.9551 0.9798 0.9746 0.9676 0.9682 0.9773 0.9552 0.9797 0.9745 0.9679 0.9682 0.9775 0.9554 0.9796 0.9749 0.9679 0.9682 1.0816 1.0710 1.0663 1.0814 1.0814 1.0716 1.0814 1.0661 1.0818 1.0661 1.0715 1.0814 2.0000 1.1351 1.0977 1.1331 1.0990 1.1356 1.0973 1.3613 1.3679 1.3613 1.3680 1.3611 1.3677 0.9611 0.9609 0.9610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0000 0.9267 0.9455 0.9290 0.9445 0.9303 0.9449 1.0433 1.0305 1.0432 1.0307 1.0434 1.0307 0.7496 0.7492 0.7499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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                        </module>
                     </module>
                  </module>
                  <module dictRef="properties">
                     <module cmlx:templateRef="properties">
                        <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
                        <module cmlx:templateRef="mol.props">
                           <scalar dataType="xsd:double" dictRef="cc:charge">-0.0000</scalar>
                           <list cmlx:templateRef="dipole">
                              <array dataType="xsd:double" dictRef="m:dipole" size="3">9.4205E+00 5.2595E-02 -1.6458E-02</array>
                              <scalar dataType="xsd:double" dictRef="m:total">9.4207E+00</scalar>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
                           </list>
                           <list cmlx:templateRef="quadrupole">
                              <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-1.5608E+02 -6.0033E-02 -1.1289E-01 -1.5445E+02 5.0719E-02 -1.5446E+02</array>
                              <array dataType="xsd:double" dictRef="m:operatororig" size="3">-0.3611 -0.0020 0.0012</array>
                              <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">-1.6183E+00 -9.0050E-02 -1.6933E-01 8.1694E-01 7.6079E-02 8.0140E-01</array>
                           </list>
                        </module>
                     </module>
                  </module>
                  <module dictRef="loprop">
                     <module cmlx:templateRef="loprop">
                        <array dataType="xsd:string" delimiter="|" dictRef="m:label" size="46">U1|C1|C2|C3|C4|C5|C6|C7|C8|C9|C10|C11|C12|B1|B2|B3|H1|H2|H3|H4|H5|H6|H7|H8|H9|H10|H11|H12|H13|H14|H15|H16|H17|H18|H19|H20|H21|H22|H23|H24|H25|H26|H27|H28|H29|H30</array>
                        <array dataType="xsd:double" dictRef="m:lopropnuclear" size="46">92.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 5.0000 5.0000 5.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                        <array dataType="xsd:double" dictRef="m:lopropelec" size="46">-89.5568 -6.0198 -6.0427 -6.0238 -6.0377 -6.0225 -6.0391 -6.2306 -6.2301 -6.2306 -6.2302 -6.2305 -6.2301 -5.5478 -5.5480 -5.5478 -0.9147 -0.8917 -0.9124 -0.9148 -0.9042 -0.9048 -0.9148 -0.8917 -0.9125 -0.9146 -0.9044 -0.9047 -0.9151 -0.8920 -0.9125 -0.9152 -0.9045 -0.9049 -1.1058 -1.0782 -1.0109 -1.1059 -1.1061 -1.0797 -1.1046 -1.0104 -1.1056 -1.0105 -1.0795 -1.1055</array>
                        <array dataType="xsd:double" dictRef="m:loproptotal" size="46">2.4432 -0.0198 -0.0427 -0.0238 -0.0377 -0.0225 -0.0391 -0.2306 -0.2301 -0.2306 -0.2302 -0.2305 -0.2301 -0.5478 -0.5480 -0.5478 0.0853 0.1083 0.0876 0.0852 0.0958 0.0952 0.0852 0.1083 0.0875 0.0854 0.0956 0.0953 0.0849 0.1080 0.0875 0.0848 0.0955 0.0951 -0.1058 -0.0782 -0.0109 -0.1059 -0.1061 -0.0797 -0.1046 -0.0104 -0.1056 -0.0105 -0.0795 -0.1055</array>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="caspt2">
                  <module cmlx:templateRef="wave.specs">
                     <scalar dataType="xsd:integer" dictRef="m:closedelec">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeelec">9</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:activeorbitals">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">391</scalar>
                     <scalar dataType="xsd:double" dictRef="m:spinquantumnum">1.5</scalar>
                     <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
                  </module>
                  <module cmlx:templateRef="orbital.specs">
                     <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
                     <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">54</array>
                     <array dataType="xsd:integer" dictRef="m:inactiveorb" size="1">46</array>
                     <array dataType="xsd:integer" dictRef="m:activeorb" size="1">13</array>
                     <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">391</array>
                     <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
                     <array dataType="xsd:integer" dictRef="m:basisno" size="1">504</array>
                  </module>
                  <module cmlx:templateRef="final.caspt2">
                     <scalar dataType="xsd:double" dictRef="m:referener">-28496.1089603587</scalar>
                     <scalar dataType="xsd:double" dictRef="m:nonvare2">-2.4803850849</scalar>
                     <scalar dataType="xsd:double" dictRef="m:shiftcorr">-0.0140923249</scalar>
                     <scalar dataType="xsd:double" dictRef="m:vare2">-2.4944774099</scalar>
                     <scalar dataType="xsd:double" dictRef="m:totalenergy">-28498.6034377686</scalar>
                     <scalar dataType="xsd:double" dictRef="m:residualnorm">0.0000002285</scalar>
                     <scalar dataType="xsd:double" dictRef="m:refweight">0.54068</scalar>
                     <scalar dataType="xsd:double" dictRef="m:activevirt">-0.0624426307</scalar>
                     <scalar dataType="xsd:double" dictRef="m:oneeinactive">-0.5190093715</scalar>
                     <scalar dataType="xsd:double" dictRef="m:twoinactive">-1.8989330827</scalar>
                  </module>
                  <module cmlx:templateRef="stopdate">
                     <scalar dataType="xsd:string" dictRef="cc:jobdatetime.end">Sun Jul 30 20:00:40 2023</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="m:module">
                  <array dataType="xsd:string" delimiter="|" size="4">seward|rasscf|grid_it|caspt2</array>
               </property>
               <property dictRef="m:charge">
                  <scalar dataType="xsd:double">0.00</scalar>
               </property>
            </propertyList>
            <molecule id="finalization.1">
               <atomArray>
                  <atom elementType="U"
                        id="a1"
                        x3="-1.208579"
                        y3="-0.001723"
                        z3="0.002331">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">92</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.338469"
                        y3="-1.159332"
                        z3="-0.806195">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.317639"
                        y3="-1.278742"
                        z3="0.600708">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.343087"
                        y3="-0.120978"
                        z3="1.403321">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32026"
                        y3="1.157102"
                        z3="0.803432">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="1.340958"
                        y3="1.273147"
                        z3="-0.600659">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a7"
                        x3="1.316039"
                        y3="0.114649"
                        z3="-1.407747">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="1.479678"
                        y3="-2.398006"
                        z3="-1.646274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="1.322915"
                        y3="-2.643006"
                        z3="1.231606">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="1.489182"
                        y3="-0.230739"
                        z3="2.895496">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="1.327845"
                        y3="2.385946"
                        z3="1.669084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.484061"
                        y3="2.620584"
                        z3="-1.251824">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="1.319164"
                        y3="0.250426"
                        z3="-2.904832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a14"
                        x3="-2.12841"
                        y3="-0.071247"
                        z3="2.353502">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a15"
                        x3="-2.131969"
                        y3="-2.002069"
                        z3="-1.231321">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a16"
                        x3="-2.131915"
                        y3="2.068405"
                        z3="-1.11113">
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                  </atom>
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                        id="a17"
                        x3="2.194657"
                        y3="-3.084383"
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                  </atom>
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                        id="a18"
                        x3="0.531656"
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                  </atom>
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                        id="a19"
                        x3="1.844225"
                        y3="-2.164659"
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                  </atom>
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                        id="a20"
                        x3="2.339968"
                        y3="0.221431"
                        z3="-3.30288">
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                  </atom>
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                        id="a21"
                        x3="0.755107"
                        y3="-0.550914"
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                  </atom>
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                        id="a22"
                        x3="0.868498"
                        y3="1.189514"
                        z3="-3.21899">
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                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="2.184826"
                        y3="2.565768"
                        z3="-2.085868">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="0.53269"
                        y3="2.990387"
                        z3="-1.642516">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a25"
                        x3="1.867161"
                        y3="3.361587"
                        z3="-0.554259">
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                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="2.349995"
                        y3="2.741418"
                        z3="1.843088">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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                        id="a27"
                        x3="0.767058"
                        y3="3.199441"
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                  </atom>
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                        id="a28"
                        x3="0.876253"
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                        z3="2.639367">
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                  </atom>
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                        id="a29"
                        x3="2.193178"
                        y3="0.516929"
                        z3="3.263086">
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                        id="a30"
                        x3="0.539441"
                        y3="-0.073925"
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                  </atom>
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               <bondArray>
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                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
               </bondArray>
               <formula concise="C12H30B3U">
                  <atomArray count="12 30 3 1" elementType="C H B U"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.59030999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18.3BH4.U/c1-7-8(2)10(4)12(6)11(5)9(7)3;;;;/h1-6H3;3*1H4;/q;3*-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,13,10,12,11,2,3,7,4,6,5;14;15;16;1/E:(1,2,3,4,5,6)(7,8,9,10,11,12);;;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3;3*1-1;/rA:46UC3C3C3C3C3C3CCCCCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s8;s8;s13;s13;s13;s12;s12;s12;s11;s11;s11;s10;s10;s10;s9;s9;s9;s15;s15;s15;s15;s14;s14;s14;s14;s16;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
