<?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">1-3,5-7,9-18</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">4,8,19-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">26-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">pbeh-3c</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-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.15345038"
                        y3="-2.75764178"
                        z3="0.17526202"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.38748925"
                        y3="-2.20757354"
                        z3="0.09593806"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.02493003"
                        y3="-1.94599398"
                        z3="0.15489141"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.27034894"
                        y3="-2.83534747"
                        z3="0.11343539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55493882"
                        y3="-0.78838218"
                        z3="-0.01368428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.10249584"
                        y3="-0.53730596"
                        z3="0.0475166"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40075918"
                        y3="0.03724857"
                        z3="-0.03709548"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.03987905"
                        y3="-3.83252603"
                        z3="0.25681592"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81696476"
                        y3="-0.19684619"
                        z3="-0.09848586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53863529"
                        y3="1.44230383"
                        z3="-0.14777886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94475657"
                        y3="1.18116985"
                        z3="-0.20706521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82152546"
                        y3="1.99307987"
                        z3="-0.23181656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.04036063"
                        y3="0.30890905"
                        z3="0.02360207"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.92196024"
                        y3="1.75134794"
                        z3="-0.10696736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.34989278"
                        y3="2.24552104"
                        z3="-0.18316525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.30546382"
                        y3="-2.49449504"
                        z3="0.23791576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42509565"
                        y3="-1.68352674"
                        z3="0.22006679"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.32347144"
                        y3="-0.29280625"
                        z3="0.11680922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42262872"
                        y3="-3.56935483"
                        z3="0.31848128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.40826626"
                        y3="-2.13262544"
                        z3="0.28650035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.51014798"
                        y3="3.31777761"
                        z3="-0.28668166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93101382"
                        y3="3.06782012"
                        z3="-0.31870136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.70060093"
                        y3="-0.82394204"
                        z3="-0.07973441"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93015026"
                        y3="1.62443034"
                        z3="-0.27321224"/>
                  <atom elementType="S"
                        id="a25"
                        x3="3.80632291"
                        y3="0.67315502"
                        z3="0.08386055"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.52256246"
                        y3="1.91856845"
                        z3="-1.53683411"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.58076117"
                        y3="2.54273119"
                        z3="0.98156708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a14" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S">
                  <atomArray count="16 8 2 1" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.11819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.2Li/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;/h1-7,9H;;/rC16H8Li2S/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)17-18(16)19(12)17/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,15,16,14,17,5,10,3,13,18,7,6,25;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;/rA:27nC3C3C3HC3C3C3HC3C3C3C3C3CC3C3C3C3HHHHHHS3Li3Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s18;s14s25;s14s25s26;/rC:-1.1535,-2.7576,.1753;-2.3875,-2.2076,.0959;.0249,-1.946,.1549;-3.2703,-2.8353,.1134;-2.5549,-.7884,-.0137;-.1025,-.5373,.0475;-1.4008,.0372,-.0371;-1.0399,-3.8325,.2568;-3.817,-.1968,-.0985;-1.5386,1.4423,-.1478;-3.9448,1.1812,-.2071;-2.8215,1.9931,-.2318;1.0404,.3089,.0236;.922,1.7513,-.107;-.3499,2.2455,-.1832;1.3055,-2.4945,.2379;2.4251,-1.6835,.2201;2.3235,-.2928,.1168;1.4226,-3.5694,.3185;3.4083,-2.1326,.2865;-.5101,3.3178,-.2867;-2.931,3.0678,-.3187;-4.7006,-.8239,-.0797;-4.9302,1.6244,-.2732;3.8063,.6732,.0839;2.5226,1.9186,-1.5368;2.5808,2.5427,.9816;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,7,6,13,14,26,27,25/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3</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">16 8 1 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="227" startLine="227">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="947" startLine="947">
                     <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">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.15345038"
                                 y3="-2.75764178"
                                 z3="0.17526202"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.38748925"
                                 y3="-2.20757354"
                                 z3="0.09593806"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.02493003"
                                 y3="-1.94599398"
                                 z3="0.1548914"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.27034894"
                                 y3="-2.83534747"
                                 z3="0.11343539"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.55493883"
                                 y3="-0.78838218"
                                 z3="-0.01368428"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.10249584"
                                 y3="-0.53730596"
                                 z3="0.0475166"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.40075918"
                                 y3="0.03724857"
                                 z3="-0.03709548"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.03987905"
                                 y3="-3.83252603"
                                 z3="0.25681592"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.81696476"
                                 y3="-0.19684619"
                                 z3="-0.09848586"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.53863529"
                                 y3="1.44230383"
                                 z3="-0.14777886"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.94475657"
                                 y3="1.18116985"
                                 z3="-0.20706521"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.82152546"
                                 y3="1.99307986"
                                 z3="-0.23181656"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.04036063"
                                 y3="0.30890905"
                                 z3="0.02360208"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.92196024"
                                 y3="1.75134794"
                                 z3="-0.10696736"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.34989278"
                                 y3="2.24552104"
                                 z3="-0.18316525"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.30546383"
                                 y3="-2.49449504"
                                 z3="0.23791576"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.42509565"
                                 y3="-1.68352674"
                                 z3="0.22006679"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.32347144"
                                 y3="-0.29280625"
                                 z3="0.11680922"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.42262872"
                                 y3="-3.56935484"
                                 z3="0.31848128"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.40826626"
                                 y3="-2.13262543"
                                 z3="0.28650034"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.51014798"
                                 y3="3.31777761"
                                 z3="-0.28668166"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.93101382"
                                 y3="3.06782012"
                                 z3="-0.31870136"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.70060094"
                                 y3="-0.82394204"
                                 z3="-0.07973441"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.93015026"
                                 y3="1.62443034"
                                 z3="-0.27321224"/>
                           <atom elementType="S"
                                 id="a25"
                                 x3="3.80632291"
                                 y3="0.67315502"
                                 z3="0.08386055"/>
                           <atom elementType="Li"
                                 id="a26"
                                 x3="2.52256246"
                                 y3="1.91856845"
                                 z3="-1.53683411"/>
                           <atom elementType="Li"
                                 id="a27"
                                 x3="2.58076117"
                                 y3="2.54273119"
                                 z3="0.98156708"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a14" order="S"/>
                           <bond atomRefs2="a26 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                        </bondArray>
                        <formula concise="C16H8Li2S">
                           <atomArray count="16 8 2 1" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.11819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H8S.2Li/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;/h1-7,9H;;/rC16H8Li2S/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)17-18(16)19(12)17/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,15,16,14,17,5,10,3,13,18,7,6,25;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;/rA:27nC3C3C3HC3C3C3HC3C3C3C3C3CC3C3C3C3HHHHHHS3Li3Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s18;s14s25;s14s25s26;/rC:-1.1535,-2.7576,.1753;-2.3875,-2.2076,.0959;.0249,-1.946,.1549;-3.2703,-2.8353,.1134;-2.5549,-.7884,-.0137;-.1025,-.5373,.0475;-1.4008,.0372,-.0371;-1.0399,-3.8325,.2568;-3.817,-.1968,-.0985;-1.5386,1.4423,-.1478;-3.9448,1.1812,-.2071;-2.8215,1.9931,-.2318;1.0404,.3089,.0236;.922,1.7513,-.107;-.3499,2.2455,-.1832;1.3055,-2.4945,.2379;2.4251,-1.6835,.2201;2.3235,-.2928,.1168;1.4226,-3.5694,.3185;3.4083,-2.1326,.2865;-.5101,3.3178,-.2867;-2.931,3.0678,-.3187;-4.7006,-.8239,-.0797;-4.9302,1.6244,-.2732;3.8063,.6732,.0839;2.5226,1.9186,-1.5368;2.5808,2.5427,.9816;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,7,6,13,14,26,27,25/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00243310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00052171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00456900</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12774955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.07047988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00047199</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   380 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00243310</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00052171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00456900</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.12774955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.07047988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00047199</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-02T18:14:57.809</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1026.065858909</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.19280135476</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-07-25T22:12:34.605</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.15345038"
                        y3="-2.75764178"
                        z3="0.17526202"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.38748925"
                        y3="-2.20757354"
                        z3="0.09593806"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.02493003"
                        y3="-1.94599398"
                        z3="0.1548914"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.27034894"
                        y3="-2.83534747"
                        z3="0.11343539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55493883"
                        y3="-0.78838218"
                        z3="-0.01368428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.10249584"
                        y3="-0.53730596"
                        z3="0.0475166"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40075918"
                        y3="0.03724857"
                        z3="-0.03709548"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.03987905"
                        y3="-3.83252603"
                        z3="0.25681592"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81696476"
                        y3="-0.19684619"
                        z3="-0.09848586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53863529"
                        y3="1.44230383"
                        z3="-0.14777886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.94475657"
                        y3="1.18116985"
                        z3="-0.20706521"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82152546"
                        y3="1.99307986"
                        z3="-0.23181656"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.04036063"
                        y3="0.30890905"
                        z3="0.02360208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.92196024"
                        y3="1.75134794"
                        z3="-0.10696736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.34989278"
                        y3="2.24552104"
                        z3="-0.18316525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.30546383"
                        y3="-2.49449504"
                        z3="0.23791576"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.42509565"
                        y3="-1.68352674"
                        z3="0.22006679"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.32347144"
                        y3="-0.29280625"
                        z3="0.11680922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.42262872"
                        y3="-3.56935484"
                        z3="0.31848128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.40826626"
                        y3="-2.13262543"
                        z3="0.28650034"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.51014798"
                        y3="3.31777761"
                        z3="-0.28668166"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93101382"
                        y3="3.06782012"
                        z3="-0.31870136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.70060094"
                        y3="-0.82394204"
                        z3="-0.07973441"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93015026"
                        y3="1.62443034"
                        z3="-0.27321224"/>
                  <atom elementType="S"
                        id="a25"
                        x3="3.80632291"
                        y3="0.67315502"
                        z3="0.08386055"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="2.52256246"
                        y3="1.91856845"
                        z3="-1.53683411"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="2.58076117"
                        y3="2.54273119"
                        z3="0.98156708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a14" order="S"/>
                  <bond atomRefs2="a26 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S">
                  <atomArray count="16 8 2 1" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.11819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S.2Li/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;;/h1-7,9H;;/rC16H8Li2S/c1-2-9-4-5-10-6-7-12-15-14(10)13(9)11(3-1)8-16(15)17-18(16)19(12)17/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,15,16,14,17,5,10,3,13,18,7,6,25;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1;;/rA:27nC3C3C3HC3C3C3HC3C3C3C3C3CC3C3C3C3HHHHHHS3Li3Li3/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s18;s14s25;s14s25s26;/rC:-1.1535,-2.7576,.1753;-2.3875,-2.2076,.0959;.0249,-1.946,.1549;-3.2703,-2.8353,.1134;-2.5549,-.7884,-.0137;-.1025,-.5373,.0475;-1.4008,.0372,-.0371;-1.0399,-3.8325,.2568;-3.817,-.1968,-.0985;-1.5386,1.4423,-.1478;-3.9448,1.1812,-.2071;-2.8215,1.9931,-.2318;1.0404,.3089,.0236;.922,1.7513,-.107;-.3499,2.2455,-.1832;1.3055,-2.4945,.2379;2.4251,-1.6835,.2201;2.3235,-.2928,.1168;1.4226,-3.5694,.3185;3.4083,-2.1326,.2865;-.5101,3.3178,-.2867;-2.931,3.0678,-.3187;-4.7006,-.8239,-.0797;-4.9302,1.6244,-.2732;3.8063,.6732,.0839;2.5226,1.9186,-1.5368;2.5808,2.5427,.9816;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,7,6,13,14,26,27,25/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3</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">292</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">63</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">292</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">63</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">1143</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">461</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">4705.39</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">910.68</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1923.85</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.029284</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.028642</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000642</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1026.0658589093857</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1026.0668037640</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0699128353</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0708576899</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">1-3,5-7,9-18 4,8,19-24 25 26,27</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-16.096444 16.971000 0.874556 -8.880464 11.868885 2.988421 -0.059471 -0.713079 -0.772550</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">8.1544</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-71.023698</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">40.177554</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2777.303331 -2857.801013 -80.497682 1262.390874 -1317.094983 -54.704109 45.624999 -123.494302 -77.869303 43.186854 -25.303956 17.882897 77.412770 -81.013870 -3.601100 -95.813675 93.854379 -1.959297</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.153007033256</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.20644827799399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.47891</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.207392859898</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1025.912851875744</scalar>
                  </list>
               </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">1-63</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">1-63</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
