<?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">25-28</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">29-30</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="-2.66623711"
                        y3="-2.69467561"
                        z3="-0.54038884"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.78903601"
                        y3="-1.9445239"
                        z3="-0.49447412"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.38211488"
                        y3="-2.13291637"
                        z3="-0.25353284"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.75696098"
                        y3="-2.38623436"
                        z3="-0.69589565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.71645062"
                        y3="-0.55427749"
                        z3="-0.17496394"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26137209"
                        y3="-0.75360114"
                        z3="0.04496007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44945126"
                        y3="0.03055639"
                        z3="0.07227441"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.72149252"
                        y3="-3.74966063"
                        z3="-0.77892537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86285425"
                        y3="0.24085184"
                        z3="-0.10081886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.37498532"
                        y3="1.40970491"
                        z3="0.35998973"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.77539125"
                        y3="1.58965505"
                        z3="0.2011993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.53831068"
                        y3="2.17500947"
                        z3="0.4219183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.01638323"
                        y3="-0.17271421"
                        z3="0.34083087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0627042"
                        y3="1.27714903"
                        z3="0.43544522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.08469884"
                        y3="2.00094034"
                        z3="0.47639888"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.24223708"
                        y3="-2.93775319"
                        z3="-0.23784598"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.96127949"
                        y3="-2.41356321"
                        z3="0.16629272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.10347184"
                        y3="-1.05941654"
                        z3="0.48875022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.31938857"
                        y3="-3.99007244"
                        z3="-0.4800248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.82061066"
                        y3="-3.06504726"
                        z3="0.26305335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02635281"
                        y3="3.08143751"
                        z3="0.52498707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46783677"
                        y3="3.23426869"
                        z3="0.63570462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.83010239"
                        y3="-0.2107792"
                        z3="-0.28404615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.67381705"
                        y3="2.18974224"
                        z3="0.25436384"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.52808649"
                        y3="2.27077562"
                        z3="0.32326618"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.62596979"
                        y3="-0.63347759"
                        z3="1.29862392"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.10421589"
                        y3="-1.21988577"
                        z3="-0.07917891"/>
                  <atom elementType="S"
                        id="a28"
                        x3="2.2729181"
                        y3="1.83067207"
                        z3="-1.58728912"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.49113536"
                        y3="-0.57263957"
                        z3="-1.78661052"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="3.96655905"
                        y3="1.17469634"
                        z3="-0.03370116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a28" order="S"/>
                  <bond atomRefs2="a29 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S4">
                  <atomArray count="16 8 2 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.3131999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S4.2Li/c17-19-12-7-6-10-5-4-9-2-1-3-11-8-13(20-18)16(12)15(10)14(9)11;;/h1-8H;;/rC16H8Li2S4/c1-2-9-4-5-10-6-7-12-16-13(20-22-17-21(18-22)19-12)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,27,28,26,25;29;30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;/rA:30nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSSS3S3Li2Li2/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;s25;s27s28;s27s28;/rC:-2.6662,-2.6947,-.5404;-3.789,-1.9445,-.4945;-1.3821,-2.1329,-.2535;-4.757,-2.3862,-.6959;-3.7165,-.5543,-.175;-1.2614,-.7536,.045;-2.4495,.0306,.0723;-2.7215,-3.7497,-.7789;-4.8629,.2409,-.1008;-2.375,1.4097,.36;-4.7754,1.5897,.2012;-3.5383,2.175,.4219;.0164,-.1727,.3408;.0627,1.2771,.4354;-1.0847,2.0009,.4764;-.2422,-2.9378,-.2378;.9613,-2.4136,.1663;1.1035,-1.0594,.4888;-.3194,-3.9901,-.48;1.8206,-3.065,.2631;-1.0264,3.0814,.525;-3.4678,3.2343,.6357;-5.8301,-.2108,-.284;-5.6738,2.1897,.2544;1.5281,2.2708,.3233;2.626,-.6335,1.2986;4.1042,-1.2199,-.0792;2.2729,1.8307,-1.5873;2.4911,-.5726,-1.7866;3.9666,1.1747,-.0337;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,29,30,26,25,27,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.3,22.3</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 4 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="230" startLine="230">
                     <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="-2.66623711"
                                 y3="-2.69467562"
                                 z3="-0.54038884"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.78903601"
                                 y3="-1.9445239"
                                 z3="-0.49447412"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.38211488"
                                 y3="-2.13291637"
                                 z3="-0.25353284"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.75696098"
                                 y3="-2.38623437"
                                 z3="-0.69589565"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.71645062"
                                 y3="-0.55427749"
                                 z3="-0.17496394"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.26137209"
                                 y3="-0.75360114"
                                 z3="0.04496007"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.44945126"
                                 y3="0.03055639"
                                 z3="0.07227441"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.72149251"
                                 y3="-3.74966063"
                                 z3="-0.77892537"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.86285425"
                                 y3="0.24085184"
                                 z3="-0.10081886"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.37498532"
                                 y3="1.40970491"
                                 z3="0.35998973"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.77539125"
                                 y3="1.58965505"
                                 z3="0.2011993"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.53831068"
                                 y3="2.17500947"
                                 z3="0.4219183"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.01638323"
                                 y3="-0.17271421"
                                 z3="0.34083087"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0627042"
                                 y3="1.27714903"
                                 z3="0.43544522"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.08469884"
                                 y3="2.00094034"
                                 z3="0.47639888"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.24223708"
                                 y3="-2.93775319"
                                 z3="-0.23784598"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.96127949"
                                 y3="-2.41356321"
                                 z3="0.16629272"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.10347184"
                                 y3="-1.05941655"
                                 z3="0.48875022"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.31938857"
                                 y3="-3.99007244"
                                 z3="-0.4800248"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.82061066"
                                 y3="-3.06504726"
                                 z3="0.26305335"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.0263528"
                                 y3="3.08143751"
                                 z3="0.52498707"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.46783677"
                                 y3="3.23426869"
                                 z3="0.63570462"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.83010239"
                                 y3="-0.21077919"
                                 z3="-0.28404615"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.67381705"
                                 y3="2.18974224"
                                 z3="0.25436384"/>
                           <atom elementType="S"
                                 id="a25"
                                 x3="1.52808649"
                                 y3="2.27077561"
                                 z3="0.32326618"/>
                           <atom elementType="S"
                                 id="a26"
                                 x3="2.62596979"
                                 y3="-0.63347759"
                                 z3="1.29862392"/>
                           <atom elementType="S"
                                 id="a27"
                                 x3="4.10421589"
                                 y3="-1.21988577"
                                 z3="-0.07917891"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="2.2729181"
                                 y3="1.83067207"
                                 z3="-1.58728912"/>
                           <atom elementType="Li"
                                 id="a29"
                                 x3="2.49113536"
                                 y3="-0.57263957"
                                 z3="-1.78661052"/>
                           <atom elementType="Li"
                                 id="a30"
                                 x3="3.96655905"
                                 y3="1.17469634"
                                 z3="-0.03370116"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a28" order="S"/>
                           <bond atomRefs2="a29 a27" order="S"/>
                        </bondArray>
                        <formula concise="C16H8Li2S4">
                           <atomArray count="16 8 2 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.3131999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H8S4.2Li/c17-19-12-7-6-10-5-4-9-2-1-3-11-8-13(20-18)16(12)15(10)14(9)11;;/h1-8H;;/rC16H8Li2S4/c1-2-9-4-5-10-6-7-12-16-13(20-22-17-21(18-22)19-12)8-11(3-1)14(9)15(10)16/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,27,28,26,25;29;30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;/rA:30nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSSS3S3Li2Li2/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;s25;s27s28;s27s28;/rC:-2.6662,-2.6947,-.5404;-3.789,-1.9445,-.4945;-1.3821,-2.1329,-.2535;-4.757,-2.3862,-.6959;-3.7165,-.5543,-.175;-1.2614,-.7536,.045;-2.4495,.0306,.0723;-2.7215,-3.7497,-.7789;-4.8629,.2409,-.1008;-2.375,1.4097,.36;-4.7754,1.5897,.2012;-3.5383,2.175,.4219;.0164,-.1727,.3408;.0627,1.2771,.4354;-1.0847,2.0009,.4764;-.2422,-2.9378,-.2378;.9613,-2.4136,.1663;1.1035,-1.0594,.4888;-.3194,-3.9901,-.48;1.8206,-3.065,.2631;-1.0264,3.0814,.525;-3.4678,3.2343,.6357;-5.8301,-.2108,-.284;-5.6738,2.1897,.2544;1.5281,2.2708,.3233;2.626,-.6335,1.2986;4.1042,-1.2199,-.0792;2.2729,1.8307,-1.5873;2.4911,-.5726,-1.7866;3.9666,1.1747,-.0337;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,29,30,26,25,27,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00003004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00008965</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00077202</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.15312236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02995623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00544378</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   563 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">0.00003004</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.00008965</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00077202</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.15312236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02995623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00544378</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">2026-02-02T15:13:29.244</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2219.379041799</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.19939057529999998</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-07-13T15:21:00.327</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.66623711"
                        y3="-2.69467562"
                        z3="-0.54038884"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.78903601"
                        y3="-1.9445239"
                        z3="-0.49447412"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.38211488"
                        y3="-2.13291637"
                        z3="-0.25353284"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.75696098"
                        y3="-2.38623437"
                        z3="-0.69589565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.71645062"
                        y3="-0.55427749"
                        z3="-0.17496394"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26137209"
                        y3="-0.75360114"
                        z3="0.04496007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.44945126"
                        y3="0.03055639"
                        z3="0.07227441"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.72149251"
                        y3="-3.74966063"
                        z3="-0.77892537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.86285425"
                        y3="0.24085184"
                        z3="-0.10081886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.37498532"
                        y3="1.40970491"
                        z3="0.35998973"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.77539125"
                        y3="1.58965505"
                        z3="0.2011993"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.53831068"
                        y3="2.17500947"
                        z3="0.4219183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.01638323"
                        y3="-0.17271421"
                        z3="0.34083087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0627042"
                        y3="1.27714903"
                        z3="0.43544522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.08469884"
                        y3="2.00094034"
                        z3="0.47639888"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.24223708"
                        y3="-2.93775319"
                        z3="-0.23784598"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.96127949"
                        y3="-2.41356321"
                        z3="0.16629272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.10347184"
                        y3="-1.05941655"
                        z3="0.48875022"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.31938857"
                        y3="-3.99007244"
                        z3="-0.4800248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.82061066"
                        y3="-3.06504726"
                        z3="0.26305335"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0263528"
                        y3="3.08143751"
                        z3="0.52498707"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.46783677"
                        y3="3.23426869"
                        z3="0.63570462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.83010239"
                        y3="-0.21077919"
                        z3="-0.28404615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.67381705"
                        y3="2.18974224"
                        z3="0.25436384"/>
                  <atom elementType="S"
                        id="a25"
                        x3="1.52808649"
                        y3="2.27077561"
                        z3="0.32326618"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.62596979"
                        y3="-0.63347759"
                        z3="1.29862392"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.10421589"
                        y3="-1.21988577"
                        z3="-0.07917891"/>
                  <atom elementType="S"
                        id="a28"
                        x3="2.2729181"
                        y3="1.83067207"
                        z3="-1.58728912"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.49113536"
                        y3="-0.57263957"
                        z3="-1.78661052"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="3.96655905"
                        y3="1.17469634"
                        z3="-0.03370116"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a28" order="S"/>
                  <bond atomRefs2="a29 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S4">
                  <atomArray count="16 8 2 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.3131999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S4.2Li/c17-19-12-7-6-10-5-4-9-2-1-3-11-8-13(20-18)16(12)15(10)14(9)11;;/h1-8H;;/rC16H8Li2S4/c1-2-9-4-5-10-6-7-12-16-13(20-22-17-21(18-22)19-12)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,27,28,26,25;29;30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;/rA:30nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSSS3S3Li2Li2/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s26;s25;s27s28;s27s28;/rC:-2.6662,-2.6947,-.5404;-3.789,-1.9445,-.4945;-1.3821,-2.1329,-.2535;-4.757,-2.3862,-.6959;-3.7165,-.5543,-.175;-1.2614,-.7536,.045;-2.4495,.0306,.0723;-2.7215,-3.7497,-.7789;-4.8629,.2409,-.1008;-2.375,1.4097,.36;-4.7754,1.5897,.2012;-3.5383,2.175,.4219;.0164,-.1727,.3408;.0627,1.2771,.4354;-1.0847,2.0009,.4764;-.2422,-2.9378,-.2378;.9613,-2.4136,.1663;1.1035,-1.0594,.4888;-.3194,-3.9901,-.48;1.8206,-3.065,.2631;-1.0264,3.0814,.525;-3.4678,3.2343,.6357;-5.8301,-.2108,-.284;-5.6738,2.1897,.2544;1.5281,2.2708,.3233;2.626,-.6335,1.2986;4.1042,-1.2199,-.0792;2.2729,1.8307,-1.5873;2.4911,-.5726,-1.7866;3.9666,1.1747,-.0337;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,29,30,26,25,27,28/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.3,22.3</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">346</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">87</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">346</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">87</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">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">496</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">5106.07</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">1076.51</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2465.07</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.027613</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.026975</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000639</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2219.3790417988621</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2219.3794973440</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0534674306</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0539229758</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 25-28 29,30</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">174.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-174.000000</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">-26.643291 25.402547 -1.240743 -5.212384 4.333398 -0.878986 0.947218 -2.115100 -1.167883</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">4.8733</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-103.298922</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">31.052318</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4838.891087 -4931.516829 -92.625742 1869.183729 -1973.466966 -104.283238 328.461317 -441.449105 -112.987787 -31.062718 36.646989 5.584271 -5.228349 0.930838 -4.297511 8.620558 4.317097 12.937655</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">0.152081495342</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.21785943680199998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.58754</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.218804018706</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2219.226960303658</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">1-87</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">1-87</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
