<?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   710 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">def2-TZVP</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">5-8,93-96,189-192,197-200,249-251,263,268</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">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">def2-TZVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">257,271</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVP</scalar>
                        </list>
                     </module>
                  </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">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">5s3p2d1f 5s3p2d1f 3s1p 5s3p2d1f</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
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                        y3="-4.96203547"
                        z3="-1.49540316"/>
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                        y3="-2.51384383"
                        z3="3.12950329"/>
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                        x3="-6.18129905"
                        y3="2.26389969"
                        z3="1.13158374"/>
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                        id="a4"
                        x3="-3.89808546"
                        y3="1.42782468"
                        z3="-3.71826418"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.11337757"
                        y3="-5.07652191"
                        z3="-2.75201441"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.39411201"
                        y3="-3.62787242"
                        z3="2.48318085"/>
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                        id="a7"
                        x3="-6.57552077"
                        y3="1.13404685"
                        z3="1.61290687"/>
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                        id="a8"
                        x3="-5.02968474"
                        y3="1.37945809"
                        z3="-3.10537945"/>
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                        y3="7.69283039"
                        z3="2.93661923"/>
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                        z3="2.379268"/>
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                        y3="9.641906"
                        z3="2.66059859"/>
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                        z3="1.37639673"/>
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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">143 21 119 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">46 46 8 46</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">31 31 6 31</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVP def2-TZVP def2-TZVP def2-TZVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] [5s3p2d1f|11s6p2d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="2057" startLine="2057">
                     <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: 1154 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.84458166"
                                 y3="-4.96204998"
                                 z3="-1.49541422"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.45292442"
                                 y3="-2.51380447"
                                 z3="3.12948058"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-6.18121768"
                                 y3="2.26377032"
                                 z3="1.13177635"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.8981524"
                                 y3="1.42795582"
                                 z3="-3.71815895"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.11335736"
                                 y3="-5.07657888"
                                 z3="-2.75204958"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.39413419"
                                 y3="-3.62778832"
                                 z3="2.48306894"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.57545245"
                                 y3="1.1339159"
                                 z3="1.61305137"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.02969303"
                                 y3="1.37949311"
                                 z3="-3.10516395"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.28406447"
                                 y3="7.69280605"
                                 z3="2.93650255"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.17195661"
                                 y3="8.60003604"
                                 z3="2.37908279"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="6.27828386"
                                 y3="9.64183249"
                                 z3="2.66026948"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.91728322"
                                 y3="7.91580157"
                                 z3="1.37620018"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.68428047"
                                 y3="8.34531603"
                                 z3="0.74171161"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.47351367"
                                 y3="6.60279999"
                                 z3="1.34138528"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.79098934"
                                 y3="5.48233561"
                                 z3="0.37254955"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.48179138"
                                 y3="4.98899703"
                                 z3="-0.27144074"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.33963383"
                                 y3="3.66460176"
                                 z3="-0.70330351"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="6.16836559"
                                 y3="2.97103494"
                                 z3="-0.56229959"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.17115854"
                                 y3="3.24025947"
                                 z3="-1.32511875"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.05683511"
                                 y3="2.21492025"
                                 z3="-1.67798871"/>
                        </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:-1.8446,-4.962,-1.4954;-4.4529,-2.5138,3.1295;-6.1812,2.2638,1.1318;-3.8982,1.428,-3.7182;-2.1134,-5.0766,-2.752;-4.3941,-3.6278,2.4831;-6.5755,1.1339,1.6131;-5.0297,1.3795,-3.1052;5.2841,7.6928,2.9365;6.172,8.6,2.3791;6.2783,9.6418,2.6603;6.9173,7.9158,1.3762;7.6843,8.3453,.7417;6.4735,6.6028,1.3414;6.791,5.4823,.3725;5.4818,4.989,-.2714;5.3396,3.6646,-.7033;6.1684,2.971,-.5623;4.1712,3.2403,-1.3251;4.0568,2.2149,-1.678;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.10626017</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53033077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.15779516</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.10977077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53025327</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.16137191</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.10625706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53033595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.15780528</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.10976806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.53025778</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">1.16138069</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-03-18T06:14:12.726</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6824.668923123</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-03-18T06:03:07.556</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.84451067"
                        y3="-4.96203547"
                        z3="-1.49540316"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.45289924"
                        y3="-2.51384383"
                        z3="3.12950329"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-6.18129905"
                        y3="2.26389968"
                        z3="1.13158374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.89808546"
                        y3="1.42782468"
                        z3="-3.71826419"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.11337757"
                        y3="-5.07652191"
                        z3="-2.75201441"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.39411201"
                        y3="-3.62787242"
                        z3="2.48318085"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.57552077"
                        y3="1.13404685"
                        z3="1.61290687"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.02968473"
                        y3="1.37945809"
                        z3="-3.10537945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.28404587"
                        y3="7.69283039"
                        z3="2.93661923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.17194113"
                        y3="8.60011474"
                        z3="2.379268"/>
                  <atom elementType="H"
                        id="a11"
                        x3="6.27821108"
                        y3="9.64190599"
                        z3="2.66059859"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.91728018"
                        y3="7.9159159"
                        z3="1.37639673"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.68427046"
                        y3="8.34550076"
                        z3="0.74194138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.47355137"
                        y3="6.6029261"
                        z3="1.34146168"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.79102362"
                        y3="5.48251212"
                        z3="0.37256193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.48182546"
                        y3="4.9891877"
                        z3="-0.27142871"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3396405"
                        y3="3.66480117"
                        z3="-0.70321935"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.16834345"
                        y3="2.97120164"
                        z3="-0.56218047"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.17116318"
                        y3="3.24037576"
                        z3="-1.32498423"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.05686846"
                        y3="2.21501358"
                        z3="-1.67782545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.09478911"
                        y3="4.12614327"
                        z3="-1.5043106"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.253155"
                        y3="5.47183592"
                        z3="-1.12075645"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45742377"
                        y3="6.19082581"
                        z3="-1.32138388"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.43235953"
                        y3="5.88922086"
                        z3="-0.51681607"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55587257"
                        y3="6.93306185"
                        z3="-0.22534197"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.66614499"
                        y3="6.05005783"
                        z3="-0.76900771"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.875216"
                        y3="5.26453738"
                        z3="-1.50477546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="8.61782212"
                        y3="6.42888922"
                        z3="-0.3738414"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.13826143"
                        y3="6.87054578"
                        z3="-1.2689514"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.53346541"
                        y3="4.33037826"
                        z3="1.01900752"/>
                  <atom elementType="C"
                        id="a31"
                        x3="8.78807417"
                        y3="3.81107812"
                        z3="0.74026863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.50292077"
                        y3="4.21699598"
                        z3="0.03362211"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.96672436"
                        y3="2.64914441"
                        z3="1.54378708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="9.8451592"
                        y3="2.01428714"
                        z3="1.56418704"/>
                  <atom elementType="C"
                        id="a35"
                        x3="7.81802358"
                        y3="2.47526653"
                        z3="2.3005146"/>
                  <atom elementType="C"
                        id="a36"
                        x3="7.46396541"
                        y3="1.38788818"
                        z3="3.29455353"/>
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                        id="a37"
                        x3="6.21780656"
                        y3="0.58953842"
                        z3="2.85916308"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.76009227"
                        y3="0.60485457"
                        z3="1.53580553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.24794834"
                        y3="1.2597154"
                        z3="0.81533269"/>
                  <atom elementType="C"
                        id="a40"
                        x3="4.68861315"
                        y3="-0.18572746"
                        z3="1.13072329"/>
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                        id="a41"
                        x3="4.32955073"
                        y3="-0.11120188"
                        z3="0.1037811"/>
                  <atom elementType="C"
                        id="a42"
                        x3="4.03782209"
                        y3="-1.03784236"
                        z3="2.04202749"/>
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                        id="a43"
                        x3="4.48722655"
                        y3="-1.04671826"
                        z3="3.3764347"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.97815032"
                        y3="-1.69515862"
                        z3="4.09103194"/>
                  <atom elementType="C"
                        id="a45"
                        x3="5.56078643"
                        y3="-0.25226544"
                        z3="3.77186535"/>
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                        id="a46"
                        x3="5.89685962"
                        y3="-0.26809617"
                        z3="4.81004916"/>
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                        id="a47"
                        x3="8.62524583"
                        y3="0.36649123"
                        z3="3.33367469"/>
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                        id="a48"
                        x3="8.39616886"
                        y3="-0.4321103"
                        z3="4.04881147"/>
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                        id="a49"
                        x3="9.56017449"
                        y3="0.85538101"
                        z3="3.63557284"/>
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                        id="a50"
                        x3="8.76160698"
                        y3="-0.08033856"
                        z3="2.34135816"/>
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                        id="a51"
                        x3="7.27679443"
                        y3="1.96109337"
                        z3="4.68448943"/>
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                        id="a52"
                        x3="8.04233992"
                        y3="1.81080804"
                        z3="5.83168116"/>
                  <atom elementType="H"
                        id="a53"
                        x3="8.9596997"
                        y3="1.23908655"
                        z3="5.91527946"/>
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                        id="a54"
                        x3="7.40793678"
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                        id="a55"
                        x3="7.74580907"
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                        x3="6.26854464"
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                        z3="7.02339641"/>
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                        x3="3.81385187"
                        y3="3.20888356"
                        z3="6.69143241"/>
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                        y3="1.80817847"
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                        z3="6.23754541"/>
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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">5860</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">570</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">5860</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">570</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">0.0000005</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">0.0002342</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">0.0000251</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">0.0007165</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">0.0000851</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">5860</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">570</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">5860</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">570</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="restricted.orbitals">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">566a|567a|568a|569a|570a|571a|572a|573a|574a|575a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18222 -0.18067 -0.17853 -0.16667 -0.16380 -0.14236 -0.13960 -0.13429 -0.13123 -0.10972</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.9585 -4.9163 -4.8580 -4.5353 -4.4572 -3.8739 -3.7986 -3.6541 -3.5711 -2.9857</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">1140.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-1140.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-3545.135592 3543.999732 -1.135861 604.493865 -604.402319 0.091546 1323.973991 -1323.530404 0.443587</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">3.1081</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-752.398239</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">123.508591</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">152106.631917 -152894.778899 -788.146982 71922.447340 -72661.139861 -738.692521 46834.162959 -47564.518173 -730.355214 65039.570604 -65090.051927 -50.481323 40994.183649 -41027.224710 -33.041061 28287.690532 -28309.343657 -21.653125</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">1-570</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
