<?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">5-8,93-96,189-192,197-200,249-251,263,265</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">257,270</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>
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                        id="a1"
                        x3="-1.45022668"
                        y3="-3.74049834"
                        z3="-3.83277185"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.97658669"
                        y3="-1.38699664"
                        z3="-0.00794994"/>
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                        id="a3"
                        x3="-6.1024381"
                        y3="2.89964158"
                        z3="-1.07459801"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.08096959"
                        y3="2.25431774"
                        z3="-6.03684858"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.67019304"
                        y3="-3.97698942"
                        z3="-5.08422042"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.98530492"
                        y3="-2.64341757"
                        z3="-0.31610705"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.91921151"
                        y3="2.22207684"
                        z3="-0.33414924"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.12087626"
                        y3="2.20073475"
                        z3="-5.26705141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.54310371"
                        y3="8.67021453"
                        z3="0.1380205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.98375614"
                        y3="9.72724379"
                        z3="-0.65885774"/>
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                        id="a11"
                        x3="5.66032975"
                        y3="10.77078925"
                        z3="-0.57752748"/>
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                        id="a12"
                        x3="6.91978549"
                        y3="9.20099147"
                        z3="-1.60504216"/>
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                        z3="-2.40376096"/>
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                        z3="-1.37349501"/>
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                        z3="-2.26846455"/>
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                        z3="-3.0559017"/>
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                        z3="-3.58337054"/>
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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="2028" startLine="2028">
                     <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="-1.45024555"
                                 y3="-3.74040049"
                                 z3="-3.83264249"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.9765806"
                                 y3="-1.38703629"
                                 z3="-0.00785908"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-6.10253673"
                                 y3="2.89976181"
                                 z3="-1.07457277"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.08100264"
                                 y3="2.25423086"
                                 z3="-6.03689775"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.67026876"
                                 y3="-3.97680694"
                                 z3="-5.08410786"/>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.98531082"
                                 y3="-2.64345834"
                                 z3="-0.31601001"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.91934552"
                                 y3="2.2222322"
                                 z3="-0.33412948"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.12096108"
                                 y3="2.20067508"
                                 z3="-5.26714582"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.54308715"
                                 y3="8.67015844"
                                 z3="0.13816246"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.98368634"
                                 y3="9.72724602"
                                 z3="-0.65867108"/>
                           <atom elementType="H"
                                 id="a11"
                                 x3="5.66031622"
                                 y3="10.77078443"
                                 z3="-0.57724697"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.91970808"
                                 y3="9.20109179"
                                 z3="-1.6049378"/>
                           <atom elementType="H"
                                 id="a13"
                                 x3="7.41948565"
                                 y3="9.76138261"
                                 z3="-2.40361266"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.03549887"
                                 y3="7.82988601"
                                 z3="-1.3734336"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.57730145"
                                 y3="6.72701669"
                                 z3="-2.26841389"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.38583619"
                                 y3="6.12174273"
                                 z3="-3.05582507"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.43045827"
                                 y3="4.81283067"
                                 z3="-3.58338543"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="7.34257299"
                                 y3="4.20817572"
                                 z3="-3.45043117"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.3368887"
                                 y3="4.27328443"
                                 z3="-4.27690797"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.37008964"
                                 y3="3.24750853"
                                 z3="-4.67811154"/>
                        </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:-1.4502,-3.7404,-3.8326;-3.9766,-1.387,-.0079;-6.1025,2.8998,-1.0746;-3.081,2.2542,-6.0369;-1.6703,-3.9768,-5.0841;-3.9853,-2.6435,-.316;-6.9193,2.2222,-.3341;-4.121,2.2007,-5.2671;5.5431,8.6702,.1382;5.9837,9.7272,-.6587;5.6603,10.7708,-.5772;6.9197,9.2011,-1.6049;7.4195,9.7614,-2.4036;7.0355,7.8299,-1.3734;7.5773,6.727,-2.2684;6.3858,6.1217,-3.0558;6.4305,4.8128,-3.5834;7.3426,4.2082,-3.4504;5.3369,4.2733,-4.2769;5.3701,3.2475,-4.6781;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.46691869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.22858070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.76653685</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.46569050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.23284486</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.76058236</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.46691701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.22858033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.76653432</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-2.46568900</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">2.23284457</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-3.76058006</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-01-31T03:29:54.980</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6738.530267202</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-01-31T03:27:53.600</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.45022668"
                        y3="-3.74049835"
                        z3="-3.83277185"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.97658669"
                        y3="-1.38699664"
                        z3="-0.00794994"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-6.10243811"
                        y3="2.89964159"
                        z3="-1.07459801"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.08096959"
                        y3="2.25431774"
                        z3="-6.03684858"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.67019304"
                        y3="-3.97698942"
                        z3="-5.08422042"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.98530492"
                        y3="-2.64341757"
                        z3="-0.31610705"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.91921151"
                        y3="2.22207685"
                        z3="-0.33414924"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.12087626"
                        y3="2.20073475"
                        z3="-5.26705141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.54310371"
                        y3="8.67021453"
                        z3="0.1380205"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.98375614"
                        y3="9.7272438"
                        z3="-0.65885774"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.66032975"
                        y3="10.77078925"
                        z3="-0.57752747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.91978549"
                        y3="9.20099147"
                        z3="-1.60504216"/>
                  <atom elementType="H"
                        id="a13"
                        x3="7.41954737"
                        y3="9.76115569"
                        z3="-2.40376096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.03554413"
                        y3="7.82979147"
                        z3="-1.37349501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="7.57736037"
                        y3="6.72688146"
                        z3="-2.26846454"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.38590187"
                        y3="6.12167741"
                        z3="-3.0559017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.43049128"
                        y3="4.81274459"
                        z3="-3.58337054"/>
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                        id="a18"
                        x3="7.3425599"
                        y3="4.20807022"
                        z3="-3.45034011"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.33693237"
                        y3="4.2732073"
                        z3="-4.27691163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.3700921"
                        y3="3.24742651"
                        z3="-4.67810434"/>
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                        id="a21"
                        x3="4.15072645"
                        y3="5.02609401"
                        z3="-4.44331534"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.13579078"
                        y3="6.36584346"
                        z3="-3.98553408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.25291036"
                        y3="6.99640422"
                        z3="-4.17581276"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.23462184"
                        y3="6.89670237"
                        z3="-3.30726467"/>
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                        id="a25"
                        x3="5.2028913"
                        y3="7.94038641"
                        z3="-2.95689228"/>
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                        id="a26"
                        x3="8.5638024"
                        y3="7.33769108"
                        z3="-3.2924749"/>
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                        id="a27"
                        x3="8.98722461"
                        y3="6.53915428"
                        z3="-3.93602285"/>
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                        id="a28"
                        x3="9.39397443"
                        y3="7.86482563"
                        z3="-2.77659882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="8.0354548"
                        y3="8.06424765"
                        z3="-3.94312665"/>
                  <atom elementType="C"
                        id="a30"
                        x3="8.28731222"
                        y3="5.64851843"
                        z3="-1.47119244"/>
                  <atom elementType="C"
                        id="a31"
                        x3="9.64550402"
                        y3="5.38395733"
                        z3="-1.33399221"/>
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                        id="a32"
                        x3="10.45959263"
                        y3="5.97729449"
                        z3="-1.76498226"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.7862691"
                        y3="4.20656423"
                        z3="-0.53657324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="10.73073175"
                        y3="3.74213613"
                        z3="-0.23195221"/>
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                        id="a35"
                        x3="8.51275192"
                        y3="3.76167755"
                        z3="-0.19380905"/>
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                        id="a36"
                        x3="8.11044796"
                        y3="2.58937739"
                        z3="0.6875317"/>
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                        x3="6.83918168"
                        y3="1.86177973"
                        z3="0.19471837"/>
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                        id="a38"
                        x3="6.4296125"
                        y3="1.85158994"
                        z3="-1.15423789"/>
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                        id="a39"
                        x3="7.0099927"
                        y3="2.40817093"
                        z3="-1.90650427"/>
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                        id="a40"
                        x3="5.29661661"
                        y3="1.13249548"
                        z3="-1.5654415"/>
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                        id="a41"
                        x3="4.99411199"
                        y3="1.16383911"
                        z3="-2.62371159"/>
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                        id="a42"
                        x3="4.53030767"
                        y3="0.39097333"
                        z3="-0.6323368"/>
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                        id="a43"
                        x3="4.95662188"
                        y3="0.38514051"
                        z3="0.71689249"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.380208"
                        y3="-0.21650856"
                        z3="1.43674092"/>
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                        id="a45"
                        x3="6.09316551"
                        y3="1.08995291"
                        z3="1.11309443"/>
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                        id="a46"
                        x3="6.42625482"
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                        x3="9.25574157"
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                        z3="0.68167344"/>
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                        x3="8.97422474"
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                        id="a50"
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                        z3="-0.3554477"/>
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                        id="a51"
                        x3="7.89054883"
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                        id="a52"
                        x3="8.55243744"
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                        id="a53"
                        x3="9.45583023"
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                        x3="4.25232171"
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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">0.0000007</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0002242</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">0.0000570</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">0.0009102</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">0.0004568</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">-0.18529 -0.17508 -0.17169 -0.16921 -0.15743 -0.13435 -0.13324 -0.12740 -0.12661 -0.10906</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-5.0421 -4.7643 -4.6721 -4.6046 -4.2840 -3.6558 -3.6258 -3.4669 -3.4453 -2.9676</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">-2771.434433 2773.460471 2.026038 2509.717294 -2508.611613 1.105681 -4226.891989 4228.364923 1.472935</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.9594</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-734.851819</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">109.060957</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">151404.028944 -152171.234996 -767.206051 72305.109825 -73020.510761 -715.400935 59212.624041 -59934.572512 -721.948471 60666.257490 -60703.679696 -37.422207 51520.816057 -51560.203062 -39.387005 16475.008867 -16489.746286 -14.737420</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>
