<?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">ChemShell job</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">1-3,5-17,22-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">4,18-21,28-31,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">32-33,35</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">36-38</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">cam-b3lyp</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.66670781"
                        y3="-2.51691371"
                        z3="-0.65471093"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.78686868"
                        y3="-1.7253228"
                        z3="-0.39386996"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.36659196"
                        y3="-1.93131078"
                        z3="-0.65491993"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.76845957"
                        y3="-2.18581675"
                        z3="-0.38188996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6740887"
                        y3="-0.34817696"
                        z3="-0.15305798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22967997"
                        y3="-0.53470094"
                        z3="-0.44103895"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38176784"
                        y3="0.25927797"
                        z3="-0.19332898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.79806257"
                        y3="0.46408795"
                        z3="0.10891299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26304586"
                        y3="1.65850581"
                        z3="-0.00461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65814659"
                        y3="1.82692079"
                        z3="0.31133396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.41085273"
                        y3="2.42943872"
                        z3="0.25275797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.05168288"
                        y3="0.06734399"
                        z3="-0.53713194"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12996487"
                        y3="1.47830383"
                        z3="-0.37239396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.030281"
                        y3="2.23504975"
                        z3="-0.10180199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78129891"
                        y3="-2.73508569"
                        z3="-0.8607819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.09618676"
                        y3="-2.14504876"
                        z3="-0.81532491"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19695375"
                        y3="-0.73509492"
                        z3="-0.80277791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.13604698"
                        y3="3.30497163"
                        z3="0.035642"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.31085074"
                        y3="3.4980396"
                        z3="0.39895795"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.77935846"
                        y3="0.006517"
                        z3="0.14344698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.53552649"
                        y3="2.42959472"
                        z3="0.51037794"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.21046264"
                        y3="-3.05907665"
                        z3="-0.81339291"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.62169693"
                        y3="-4.12082653"
                        z3="-1.12953987"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.7843458"
                        y3="-3.90434256"
                        z3="-0.9250989"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.68218792"
                        y3="-4.66853447"
                        z3="-1.16781787"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.00683966"
                        y3="-4.4199115"
                        z3="-1.13039887"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.7614458"
                        y3="-4.93575044"
                        z3="-1.33834185"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.87283856"
                        y3="-5.07070343"
                        z3="-1.17206887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.63135382"
                        y3="-5.98130532"
                        z3="-1.58851382"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.79227191"
                        y3="-5.72607835"
                        z3="-1.37765784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.77135269"
                        y3="-4.35136651"
                        z3="-0.93923489"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.68554147"
                        y3="-2.72745169"
                        z3="0.09665299"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.27032329"
                        y3="-2.47974172"
                        z3="-1.29498785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.09556976"
                        y3="1.95752878"
                        z3="-0.45580295"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.67154658"
                        y3="0.10590299"
                        z3="-1.36824584"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.35198451"
                        y3="-1.89585579"
                        z3="-2.6203747"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="6.03683732"
                        y3="-0.19333498"
                        z3="-0.8776609"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="3.70427258"
                        y3="-0.56815994"
                        z3="0.93906089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a37 a35" order="S"/>
                  <bond atomRefs2="a38 a17" order="S"/>
                  <bond atomRefs2="a38 a32" order="S"/>
               </bondArray>
               <formula concise="C22H10Li3S3">
                  <atomArray count="22 10 3 3" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.2533999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S3.3Li/c23-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(25-24)21(22)18(12)19(14)20(15)17(11)13;;;/h1-10H;;;/rC22H10Li3S3/c1-2-11-6-8-15-20-17(11)13(3-1)10-14-5-4-12-7-9-16-21(19(12)18(14)20)22(15)25-26(16)27-23-28(22,25)24-27/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,35,33,32;36;37;38/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;/rA:38nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3CHHHHC3C3C3C3C3C3HHHHS3S3HSLi2Li2Li3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s33s35;s33s35;s17s32s35;/rC:-1.6667,-2.5169,-.6547;-2.7869,-1.7253,-.3939;-.3666,-1.9313,-.6549;-3.7685,-2.1858,-.3819;-2.6741,-.3482,-.1531;-.2297,-.5347,-.441;-1.3818,.2593,-.1933;-3.7981,.4641,.1089;-1.263,1.6585,-.0046;-3.6581,1.8269,.3113;-2.4109,2.4294,.2528;1.0517,.0673,-.5371;1.13,1.4783,-.3724;.0303,2.235,-.1018;.7813,-2.7351,-.8608;2.0962,-2.145,-.8153;2.197,-.7351,-.8028;.136,3.305,.0356;-2.3109,3.498,.399;-4.7794,.0065,.1434;-4.5355,2.4296,.5104;3.2105,-3.0591,-.8134;.6217,-4.1208,-1.1295;-1.7843,-3.9043,-.9251;-.6822,-4.6685,-1.1678;3.0068,-4.4199,-1.1304;1.7614,-4.9358,-1.3383;3.8728,-5.0707,-1.1721;1.6314,-5.9813,-1.5885;-.7923,-5.7261,-1.3777;-2.7714,-4.3514,-.9392;4.6855,-2.7275,.0967;6.2703,-2.4797,-1.295;2.0956,1.9575,-.4558;3.6715,.1059,-1.3682;4.352,-1.8959,-2.6204;6.0368,-.1933,-.8777;3.7043,-.5682,.9391;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,3,15,6,16,17,36,37,38,32,33,35/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.3,26.3,27.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">22 10 3 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="245" startLine="245">
                     <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">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.28713604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.52486442</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.19205456</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.12905418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.52481114</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.18200960</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   784 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-09-29T12:02:42.531</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2061.635852013</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.66670781"
                        y3="-2.51691372"
                        z3="-0.65471092"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.78686869"
                        y3="-1.72532281"
                        z3="-0.39386995"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.36659196"
                        y3="-1.93131078"
                        z3="-0.65491993"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.76845957"
                        y3="-2.18581675"
                        z3="-0.38188996"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.67408869"
                        y3="-0.34817696"
                        z3="-0.15305798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22967997"
                        y3="-0.53470094"
                        z3="-0.44103895"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38176784"
                        y3="0.25927797"
                        z3="-0.19332898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.79806257"
                        y3="0.46408795"
                        z3="0.10891299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26304585"
                        y3="1.65850581"
                        z3="-0.00461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65814658"
                        y3="1.8269208"
                        z3="0.31133396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.41085273"
                        y3="2.42943873"
                        z3="0.25275797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.05168288"
                        y3="0.06734399"
                        z3="-0.53713194"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12996487"
                        y3="1.47830383"
                        z3="-0.37239396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.03028099"
                        y3="2.23504975"
                        z3="-0.10180199"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78129891"
                        y3="-2.73508569"
                        z3="-0.8607819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.09618676"
                        y3="-2.14504876"
                        z3="-0.81532491"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19695375"
                        y3="-0.73509492"
                        z3="-0.80277791"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.13604698"
                        y3="3.30497162"
                        z3="0.035642"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.31085074"
                        y3="3.4980396"
                        z3="0.39895795"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.77935846"
                        y3="0.006517"
                        z3="0.14344698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.53552648"
                        y3="2.42959472"
                        z3="0.51037794"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.21046263"
                        y3="-3.05907665"
                        z3="-0.81339291"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.62169693"
                        y3="-4.12082653"
                        z3="-1.12953987"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.7843458"
                        y3="-3.90434256"
                        z3="-0.9250989"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.68218792"
                        y3="-4.66853447"
                        z3="-1.16781787"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.00683966"
                        y3="-4.4199115"
                        z3="-1.13039887"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.7614458"
                        y3="-4.93575044"
                        z3="-1.33834185"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.87283856"
                        y3="-5.07070342"
                        z3="-1.17206887"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.63135381"
                        y3="-5.98130532"
                        z3="-1.58851382"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.79227191"
                        y3="-5.72607835"
                        z3="-1.37765785"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.77135269"
                        y3="-4.35136651"
                        z3="-0.93923489"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.68554147"
                        y3="-2.72745169"
                        z3="0.09665299"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.27032329"
                        y3="-2.47974172"
                        z3="-1.29498785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.09556976"
                        y3="1.95752878"
                        z3="-0.45580295"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.67154658"
                        y3="0.10590299"
                        z3="-1.36824585"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="4.3519845"
                        y3="-1.89585578"
                        z3="-2.62037471"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="6.03683731"
                        y3="-0.19333498"
                        z3="-0.8776609"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="3.70427258"
                        y3="-0.56815993"
                        z3="0.93906089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a35" order="S"/>
                  <bond atomRefs2="a37 a35" order="S"/>
                  <bond atomRefs2="a38 a17" order="S"/>
                  <bond atomRefs2="a38 a32" order="S"/>
               </bondArray>
               <formula concise="C22H10Li3S3">
                  <atomArray count="22 10 3 3" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">381.2533999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S3.3Li/c23-22-15-8-6-11-2-1-3-13-10-14-5-4-12-7-9-16(25-24)21(22)18(12)19(14)20(15)17(11)13;;;/h1-10H;;;/rC22H10Li3S3/c1-2-11-6-8-15-20-17(11)13(3-1)10-14-5-4-12-7-9-16-21(19(12)18(14)20)22(15)25-26(16)27-23-28(22,25)24-27/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,35,33,32;36;37;38/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;/rA:38nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3CHHHHC3C3C3C3C3C3HHHHS3S3HSLi2Li2Li3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;s32;s13;s17;s33s35;s33s35;s17s32s35;/rC:-1.6667,-2.5169,-.6547;-2.7869,-1.7253,-.3939;-.3666,-1.9313,-.6549;-3.7685,-2.1858,-.3819;-2.6741,-.3482,-.1531;-.2297,-.5347,-.441;-1.3818,.2593,-.1933;-3.7981,.4641,.1089;-1.263,1.6585,-.0046;-3.6581,1.8269,.3113;-2.4109,2.4294,.2528;1.0517,.0673,-.5371;1.13,1.4783,-.3724;.0303,2.235,-.1018;.7813,-2.7351,-.8608;2.0962,-2.145,-.8153;2.197,-.7351,-.8028;.136,3.305,.0356;-2.3109,3.498,.399;-4.7794,.0065,.1434;-4.5355,2.4296,.5104;3.2105,-3.0591,-.8134;.6217,-4.1208,-1.1295;-1.7843,-3.9043,-.9251;-.6822,-4.6685,-1.1678;3.0068,-4.4199,-1.1304;1.7614,-4.9358,-1.3383;3.8728,-5.0707,-1.1721;1.6314,-5.9813,-1.5885;-.7923,-5.7261,-1.3777;-2.7714,-4.3514,-.9392;4.6855,-2.7275,.0967;6.2703,-2.4797,-1.295;2.0956,1.9575,-.4558;3.6715,.1059,-1.3682;4.352,-1.8959,-2.6204;6.0368,-.1933,-.8777;3.7043,-.5682,.9391;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,3,15,6,16,17,36,37,38,32,33,35/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.3,26.3,27.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1093</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1093</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</scalar>
               </module>
               <module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nppa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1082</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nspa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nsph</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nps</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1489</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">598</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">10.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex2</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">4857.64</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">rsolv [A]</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">routf</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.8500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">phsran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">ampran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.10E-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cavity</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">closed</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">89.800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">refind</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">fepsi</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.9833887</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="cavityVolumeArea">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:surface">V1.0</scalar>
                        <scalar dataType="xsd:string" dictRef="t:matrix">V1.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">area</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1238.41</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2859.41</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.053637</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.051891</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001745</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2061.6358520132894</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2061.6387459180</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0974432462</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1003371510</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35 36-38</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81853151</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">199.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-199.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">423.681782 -418.980323 4.701460 -502.437417 504.362311 1.924895 -235.219911 235.786880 0.566969</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">12.9929</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-120.472731</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">57.866161</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7352.539633 -7448.278891 -95.739258 4632.261538 -4775.749733 -143.488195 560.262794 -682.453534 -122.190740 -2573.378150 2596.184680 22.806530 -1120.700559 1118.608755 -2.091804 1104.322786 -1099.912929 4.409857</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-100</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-99</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
