<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Memory allocated for RI-J   500 MByte</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-4,9-10,12,14-17,19,21-22,24,26,30-31,33,35-38,40,42-43,45,47,51-52,54,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">5-8,93-96,189-192,197-200,252,258-260,267</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">11,13,18,20,23,25,27-29,32,34,39,41,44,46,48-50,53,55,60,62,65,67,69-71,74,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">255,266</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def-SV(P)</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">b-p</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m3</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c n h o</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def-SV(P) def-SV(P) def-SV(P) def-SV(P)</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">3s2p1d 3s2p1d 2s 3s2p1d</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90006306"
                        y3="-4.48098207"
                        z3="-1.74841282"/>
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                        id="a2"
                        x3="-4.42619819"
                        y3="-2.32245382"
                        z3="3.05180876"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-6.51886727"
                        y3="1.86455314"
                        z3="1.45904071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.42047609"
                        y3="0.70963206"
                        z3="-3.43832735"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.2782379"
                        y3="-4.48414829"
                        z3="-2.98777412"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.33759295"
                        y3="-3.39819121"
                        z3="2.33779273"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-7.26923752"
                        y3="1.15752437"
                        z3="2.24428013"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.5203951"
                        y3="0.68935902"
                        z3="-2.75626972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.13638954"
                        y3="7.66598159"
                        z3="2.65744139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.88312759"
                        y3="8.65256407"
                        z3="2.00970701"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.79325091"
                        y3="9.73377297"
                        z3="2.1623569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.79035313"
                        y3="7.9970095"
                        z3="1.12073217"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.50970386"
                        y3="8.48529411"
                        z3="0.45412269"/>
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                        id="a14"
                        x3="6.58418743"
                        y3="6.62067751"
                        z3="1.23924053"/>
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                        z3="0.39000848"/>
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                        y3="4.85029637"
                        z3="-0.41668493"/>
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                        z3="-0.94693915"/>
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                        z3="-0.79407838"/>
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                        z3="-1.62168106"/>
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                        z3="-2.00931025"/>
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               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="99" startLine="99">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c n h o</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">141 21 115 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">24 24 4 24</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">14 14 2 14</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def-SV(P) def-SV(P) def-SV(P) def-SV(P)</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[3s2p1d|7s4p1d] [3s2p1d|7s4p1d] [2s|4s] [3s2p1d|7s4p1d]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2027" startLine="2027">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RDGRAD: 417 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.90009183"
                                 y3="-4.48098504"
                                 z3="-1.7483772"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.42622521"
                                 y3="-2.3224782"
                                 z3="3.05179519"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-6.51888997"
                                 y3="1.86449181"
                                 z3="1.4590682"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.42052195"
                                 y3="0.70962164"
                                 z3="-3.43829779"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.27823759"
                                 y3="-4.48414685"
                                 z3="-2.98771593"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.33760937"
                                 y3="-3.39812093"
                                 z3="2.33782304"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-7.26918107"
                                 y3="1.15757479"
                                 z3="2.24424504"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.52032515"
                                 y3="0.68934801"
                                 z3="-2.75629716"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.1363916"
                                 y3="7.66603068"
                                 z3="2.65739394"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.88311435"
                                 y3="8.65254868"
                                 z3="2.0096709"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.79324536"
                                 y3="9.73378614"
                                 z3="2.16239554"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.79035038"
                                 y3="7.9970304"
                                 z3="1.12072528"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.5096964"
                                 y3="8.48532298"
                                 z3="0.45409661"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.58421013"
                                 y3="6.62070937"
                                 z3="1.23922088"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.1170833"
                                 y3="5.47418395"
                                 z3="0.39000384"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.95064903"
                                 y3="4.85026589"
                                 z3="-0.41670632"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.04003003"
                                 y3="3.54418407"
                                 z3="-0.94697084"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.96724151"
                                 y3="2.96759492"
                                 z3="-0.79407668"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.95784669"
                                 y3="2.96340265"
                                 z3="-1.62166179"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.01648686"
                                 y3="1.93381834"
                                 z3="-2.00936157"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C12H4N4">
                           <atomArray count="12 4 4" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C8H4.4CN/c1-3-5-7-8-6-4-2;4*1-2/h1,3-4,6H;;;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,9,17,10,16,12,15,14;1,5;2,6;3,7;4,8/CRV:1.2,2.1,3.3,4.3,5.2,6.3,7.2,8.2;4*1.1,2.1/rA:20nC1C1C1C1N1N1N1N1C1C3HC3HC2C2C2C3HC2H/rB:;;;s1;s2;s3;s4;;s9;s10;s10;s12;s12;s14;s15;s16;s17;s17;s19;/rC:-1.9001,-4.481,-1.7484;-4.4262,-2.3225,3.0518;-6.5189,1.8645,1.4591;-3.4205,.7096,-3.4383;-2.2782,-4.4841,-2.9877;-4.3376,-3.3981,2.3378;-7.2692,1.1576,2.2442;-4.5203,.6893,-2.7563;5.1364,7.666,2.6574;5.8831,8.6525,2.0097;5.7932,9.7338,2.1624;6.7904,7.997,1.1207;7.5097,8.4853,.4541;6.5842,6.6207,1.2392;7.1171,5.4742,.39;5.9506,4.8503,-.4167;6.04,3.5442,-.947;6.9672,2.9676,-.7941;4.9578,2.9634,-1.6217;5.0165,1.9338,-2.0094;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.25166118</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53523507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.43421752</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24921539</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53735680</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.43655378</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.25165917</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53523595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.43421835</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.24921362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53735758</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.43655456</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2024-12-12T10:13:49.929</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6738.524403005</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2024-12-12T10:11:40.656</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90006306"
                        y3="-4.48098208"
                        z3="-1.74841282"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.42619819"
                        y3="-2.32245382"
                        z3="3.05180877"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-6.51886727"
                        y3="1.86455314"
                        z3="1.45904071"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.42047609"
                        y3="0.70963206"
                        z3="-3.43832735"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.2782379"
                        y3="-4.48414829"
                        z3="-2.98777412"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.33759295"
                        y3="-3.39819121"
                        z3="2.33779273"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-7.26923752"
                        y3="1.15752437"
                        z3="2.24428013"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.5203951"
                        y3="0.68935902"
                        z3="-2.75626972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.13638954"
                        y3="7.66598159"
                        z3="2.65744139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.88312759"
                        y3="8.65256407"
                        z3="2.009707"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.79325091"
                        y3="9.73377297"
                        z3="2.1623569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.79035313"
                        y3="7.9970095"
                        z3="1.12073217"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.50970386"
                        y3="8.48529411"
                        z3="0.45412269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.58418743"
                        y3="6.62067751"
                        z3="1.23924054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.11708092"
                        y3="5.47417951"
                        z3="0.39000848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.9506723"
                        y3="4.85029637"
                        z3="-0.41668493"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.04006041"
                        y3="3.54423725"
                        z3="-0.94693915"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.96723584"
                        y3="2.96762467"
                        z3="-0.79407839"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.95777309"
                        y3="2.9633842"
                        z3="-1.62168106"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.01653437"
                        y3="1.93383927"
                        z3="-2.00931025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.72511145"
                        y3="3.6537687"
                        z3="-1.72643686"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.67100227"
                        y3="5.00112695"
                        z3="-1.29235921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.75577554"
                        y3="5.59095803"
                        z3="-1.46006652"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.77496353"
                        y3="5.58674053"
                        z3="-0.66626783"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.73091074"
                        y3="6.6402184"
                        z3="-0.3471348"/>
                  <atom elementType="C"
                        id="a26"
                        x3="8.13568233"
                        y3="6.03889016"
                        z3="-0.62900085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.5196005"
                        y3="5.22472937"
                        z3="-1.27735943"/>
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                        id="a28"
                        x3="8.99169832"
                        y3="6.51428506"
                        z3="-0.10530113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.64703159"
                        y3="6.79573761"
                        z3="-1.27620789"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.79194175"
                        y3="4.38597278"
                        z3="1.21214684"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.09155375"
                        y3="3.87903298"
                        z3="1.14400118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.89988966"
                        y3="4.26431922"
                        z3="0.51262198"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.17331727"
                        y3="2.76471624"
                        z3="2.03625898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="10.05667676"
                        y3="2.14306296"
                        z3="2.22054297"/>
                  <atom elementType="C"
                        id="a35"
                        x3="7.9212871"
                        y3="2.61139336"
                        z3="2.63423768"/>
                  <atom elementType="C"
                        id="a36"
                        x3="7.4081525"
                        y3="1.56495994"
                        z3="3.61410193"/>
                  <atom elementType="C"
                        id="a37"
                        x3="6.16290115"
                        y3="0.86856245"
                        z3="3.01302163"/>
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                        id="a38"
                        x3="6.20403671"
                        y3="0.44650968"
                        z3="1.66140202"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.081871"
                        y3="0.71517314"
                        z3="1.05055989"/>
                  <atom elementType="C"
                        id="a40"
                        x3="5.17694461"
                        y3="-0.31136471"
                        z3="1.0985908"/>
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                        id="a41"
                        x3="5.27284463"
                        y3="-0.64503124"
                        z3="0.05322358"/>
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                        id="a42"
                        x3="4.03049122"
                        y3="-0.65705961"
                        z3="1.86475771"/>
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                        id="a43"
                        x3="3.9828099"
                        y3="-0.21869724"
                        z3="3.2083251"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.09568835"
                        y3="-0.48291797"
                        z3="3.80613254"/>
                  <atom elementType="C"
                        id="a45"
                        x3="5.02670601"
                        y3="0.52779122"
                        z3="3.77143648"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.95952844"
                        y3="0.84695665"
                        z3="4.82058847"/>
                  <atom elementType="C"
                        id="a47"
                        x3="8.48574593"
                        y3="0.45953544"
                        z3="3.76734371"/>
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                        id="a48"
                        x3="8.12312184"
                        y3="-0.32979497"
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                        id="a49"
                        x3="9.42433774"
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                        z3="4.17566318"/>
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                        id="a50"
                        x3="8.70956516"
                        y3="-0.00298938"
                        z3="2.78437402"/>
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                        id="a51"
                        x3="7.14911496"
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                        id="a52"
                        x3="7.81099329"
                        y3="1.9419243"
                        z3="6.20200027"/>
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                        id="a53"
                        x3="8.66978659"
                        y3="1.28021842"
                        z3="6.35862077"/>
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                        id="a54"
                        x3="7.17023076"
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                        z3="7.1836177"/>
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                        x3="3.66337045"
                        y3="3.51279133"
                        z3="6.93019199"/>
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">2526</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">562</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2526</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">562</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000006</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000601</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000572</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0002132</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0003412</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">2526</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">562</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2526</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">562</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="restricted.orbitals">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">558a|559a|560a|561a|562a|563a|564a|565a|566a|567a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.17766 -0.17654 -0.17263 -0.16411 -0.15947 -0.13946 -0.13681 -0.13411 -0.13245 -0.11979</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8345 -4.8040 -4.6975 -4.4657 -4.3394 -3.7948 -3.7228 -3.6495 -3.6042 -3.2597</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">1124.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-1124.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3652.116106 3651.538408 -0.577698 603.989919 -604.775443 -0.785524 1614.687326 -1615.394938 -0.707613</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">3.0622</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-744.862044</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">132.247051</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">156944.342974 -157726.213537 -781.870563 67794.740556 -68534.237687 -739.497130 47395.952056 -48109.170494 -713.218438 66684.179567 -66738.190165 -54.010597 37492.301399 -37530.413925 -38.112526 29516.367057 -29532.497348 -16.130291</array>
               </module>
               <module cmlx:templateRef="restrictedorbitals" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-562</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
