<?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">1,3-6,8-16,20-21,23-25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">17-19,26-27,29,32</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">28,30-31,33-34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">35-41</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">cam-b3lyp</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7835508"
                        y3="-2.25967174"
                        z3="-0.56522394"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.86371668"
                        y3="-1.55552982"
                        z3="-0.37444896"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46047295"
                        y3="-1.7568198"
                        z3="-0.56687394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.72101969"
                        y3="-0.22315197"
                        z3="-0.17816398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29310597"
                        y3="-0.38996696"
                        z3="-0.37675096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.44691684"
                        y3="0.39708695"
                        z3="-0.18535798"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.83957756"
                        y3="0.48067195"
                        z3="0.014245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34811085"
                        y3="1.7910638"
                        z3="-0.017757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.72644758"
                        y3="1.7889808"
                        z3="0.19143298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53077571"
                        y3="2.49576972"
                        z3="0.18123698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99317889"
                        y3="0.19204198"
                        z3="-0.44361095"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.05619988"
                        y3="1.61914282"
                        z3="-0.29945397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.043225"
                        y3="2.37821473"
                        z3="-0.07691199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.64702693"
                        y3="-2.6058697"
                        z3="-0.72724692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96973978"
                        y3="-2.06328477"
                        z3="-0.66800292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11897576"
                        y3="-0.62401993"
                        z3="-0.67690692"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05530799"
                        y3="3.44911461"
                        z3="0.04954199"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.53000171"
                        y3="3.5684216"
                        z3="0.32196096"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.65557947"
                        y3="2.32690274"
                        z3="0.34892696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03982166"
                        y3="-3.01290366"
                        z3="-0.59547293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.39978495"
                        y3="-3.98698455"
                        z3="-0.92805089"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.94577078"
                        y3="-3.60358059"
                        z3="-0.77675891"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.95905589"
                        y3="-4.50257049"
                        z3="-0.97264989"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.76233269"
                        y3="-4.35211251"
                        z3="-0.8730169"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.48340083"
                        y3="-4.83477245"
                        z3="-1.06533088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.58142059"
                        y3="-5.06080843"
                        z3="-0.8873029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32532185"
                        y3="-5.88561033"
                        z3="-1.26490986"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.35786385"
                        y3="-6.09915531"
                        z3="-1.23322886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.89795767"
                        y3="-3.94815755"
                        z3="-0.78649891"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.66996547"
                        y3="-2.71999769"
                        z3="0.005605"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.44143727"
                        y3="-1.66844081"
                        z3="-3.28915663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02018977"
                        y3="2.10249476"
                        z3="-0.35914396"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.59944259"
                        y3="0.15219698"
                        z3="-1.12644587"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.68615824"
                        y3="1.46639283"
                        z3="-1.46680783"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.2547564"
                        y3="0.37092796"
                        z3="-3.18093664"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.82037834"
                        y3="-0.8560839"
                        z3="-1.05325288"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="7.68564213"
                        y3="3.47428961"
                        z3="-1.87569179"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="7.99670109"
                        y3="-0.09587399"
                        z3="-2.6357147"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.90037944"
                        y3="1.89632878"
                        z3="-0.07311399"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.79880946"
                        y3="-4.32252251"
                        z3="1.7618918"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.64092136"
                        y3="-3.43395361"
                        z3="-2.14409876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a41 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S5">
                  <atomArray count="19 7 7 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.1353999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.7Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;/h1-6,22H;;;;;;;;;/rC19H7Li7N3S5/c20-32-10-4-3-9-13-14(10)16(31-22-34(21)24-33(23-32)25(34)26(31,32,33)34)8-2-1-7-5-6-27-17-11(7)12(8)15(13)18(28-17)29-19(9)30/h1-6,29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;41;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;;/rA:41nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHS3S5Li3Li5LiLi2Li2LiLi2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;;s31s34;s30s31s33s34s35;s34;s31s34;s33s34;s30;s30s31;/rC:-1.7836,-2.2597,-.5652;-2.8637,-1.5555,-.3744;-.4605,-1.7568,-.5669;-2.721,-.2232,-.1782;-.2931,-.39,-.3768;-1.4469,.3971,-.1854;-3.8396,.4807,.0142;-1.3481,1.7911,-.0178;-3.7264,1.789,.1914;-2.5308,2.4958,.1812;.9932,.192,-.4436;1.0562,1.6191,-.2995;-.0432,2.3782,-.0769;.647,-2.6059,-.7272;1.9697,-2.0633,-.668;2.119,-.624,-.6769;.0553,3.4491,.0495;-2.53,3.5684,.322;-4.6556,2.3269,.3489;3.0398,-3.0129,-.5955;.3998,-3.987,-.9281;-1.9458,-3.6036,-.7768;-.9591,-4.5026,-.9726;2.7623,-4.3521,-.873;1.4834,-4.8348,-1.0653;3.5814,-5.0608,-.8873;1.3253,-5.8856,-1.2649;-1.3579,-6.0992,-1.2332;-2.898,-3.9482,-.7865;4.67,-2.72,.0056;6.4414,-1.6684,-3.2892;2.0202,2.1025,-.3591;3.5994,.1522,-1.1264;6.6862,1.4664,-1.4668;5.2548,.3709,-3.1809;5.8204,-.8561,-1.0533;7.6856,3.4743,-1.8757;7.9967,-.0959,-2.6357;4.9004,1.8963,-.0731;4.7988,-4.3225,1.7619;5.6409,-3.434,-2.1441;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,39,41,38,35,36,7,2,22,28,33,30,31,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.3,26.5,27.2,28.2,30.1,31.3,34.5</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="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 7</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="250" startLine="250">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.11052829</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.38494361</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.61916725</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.94129322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.38510288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.59393518</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   619 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-26T20:17:09.269</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2936.538318578</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7835508"
                        y3="-2.25967174"
                        z3="-0.56522393"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.86371667"
                        y3="-1.55552983"
                        z3="-0.37444896"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46047295"
                        y3="-1.7568198"
                        z3="-0.56687393"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.72101969"
                        y3="-0.22315197"
                        z3="-0.17816398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29310596"
                        y3="-0.38996696"
                        z3="-0.37675096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.44691683"
                        y3="0.39708695"
                        z3="-0.18535798"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.83957756"
                        y3="0.48067194"
                        z3="0.014245"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34811085"
                        y3="1.7910638"
                        z3="-0.017757"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.72644758"
                        y3="1.7889808"
                        z3="0.19143298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53077571"
                        y3="2.49576971"
                        z3="0.18123698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99317889"
                        y3="0.19204198"
                        z3="-0.44361095"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.05619988"
                        y3="1.61914282"
                        z3="-0.29945397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.04322499"
                        y3="2.37821473"
                        z3="-0.07691199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.64702692"
                        y3="-2.6058697"
                        z3="-0.72724692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.96973978"
                        y3="-2.06328477"
                        z3="-0.66800292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11897576"
                        y3="-0.62401993"
                        z3="-0.67690693"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05530799"
                        y3="3.44911461"
                        z3="0.049542"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.53000171"
                        y3="3.5684216"
                        z3="0.32196097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.65557947"
                        y3="2.32690273"
                        z3="0.34892696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03982166"
                        y3="-3.01290366"
                        z3="-0.59547293"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.39978495"
                        y3="-3.98698455"
                        z3="-0.92805089"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.94577078"
                        y3="-3.60358059"
                        z3="-0.77675891"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.95905589"
                        y3="-4.50257049"
                        z3="-0.97264989"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.76233268"
                        y3="-4.35211251"
                        z3="-0.8730169"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.48340083"
                        y3="-4.83477245"
                        z3="-1.06533088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5814206"
                        y3="-5.06080843"
                        z3="-0.8873029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32532185"
                        y3="-5.88561033"
                        z3="-1.26490985"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.35786385"
                        y3="-6.09915531"
                        z3="-1.23322886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.89795767"
                        y3="-3.94815755"
                        z3="-0.78649891"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.66996547"
                        y3="-2.71999769"
                        z3="0.005605"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.44143727"
                        y3="-1.66844081"
                        z3="-3.28915663"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.02018977"
                        y3="2.10249476"
                        z3="-0.35914396"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.59944259"
                        y3="0.15219698"
                        z3="-1.12644587"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.68615824"
                        y3="1.46639283"
                        z3="-1.46680783"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.2547564"
                        y3="0.37092796"
                        z3="-3.18093664"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.82037834"
                        y3="-0.8560839"
                        z3="-1.05325288"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="7.68564213"
                        y3="3.47428961"
                        z3="-1.87569178"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="7.99670109"
                        y3="-0.09587399"
                        z3="-2.6357147"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.90037945"
                        y3="1.89632878"
                        z3="-0.07311399"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.79880946"
                        y3="-4.32252251"
                        z3="1.7618918"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.64092136"
                        y3="-3.43395361"
                        z3="-2.14409876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a41 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S5">
                  <atomArray count="19 7 7 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.1353999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.7Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;/h1-6,22H;;;;;;;;;/rC19H7Li7N3S5/c20-32-10-4-3-9-13-14(10)16(31-22-34(21)24-33(23-32)25(34)26(31,32,33)34)8-2-1-7-5-6-27-17-11(7)12(8)15(13)18(28-17)29-19(9)30/h1-6,29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;41;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;;/rA:41nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHS3S5Li3Li5LiLi2Li2LiLi2/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;;s31s34;s30s31s33s34s35;s34;s31s34;s33s34;s30;s30s31;/rC:-1.7836,-2.2597,-.5652;-2.8637,-1.5555,-.3744;-.4605,-1.7568,-.5669;-2.721,-.2232,-.1782;-.2931,-.39,-.3768;-1.4469,.3971,-.1854;-3.8396,.4807,.0142;-1.3481,1.7911,-.0178;-3.7264,1.789,.1914;-2.5308,2.4958,.1812;.9932,.192,-.4436;1.0562,1.6191,-.2995;-.0432,2.3782,-.0769;.647,-2.6059,-.7272;1.9697,-2.0633,-.668;2.119,-.624,-.6769;.0553,3.4491,.0495;-2.53,3.5684,.322;-4.6556,2.3269,.3489;3.0398,-3.0129,-.5955;.3998,-3.987,-.9281;-1.9458,-3.6036,-.7768;-.9591,-4.5026,-.9726;2.7623,-4.3521,-.873;1.4834,-4.8348,-1.0653;3.5814,-5.0608,-.8873;1.3253,-5.8856,-1.2649;-1.3579,-6.0992,-1.2332;-2.898,-3.9482,-.7865;4.67,-2.72,.0056;6.4414,-1.6684,-3.2892;2.0202,2.1025,-.3591;3.5994,.1522,-1.1264;6.6862,1.4664,-1.4668;5.2548,.3709,-3.1809;5.8204,-.8561,-1.0533;7.6856,3.4743,-1.8757;7.9967,-.0959,-2.6357;4.9004,1.8963,-.0731;4.7988,-4.3225,1.7619;5.6409,-3.434,-2.1441;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,39,41,38,35,36,7,2,22,28,33,30,31,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.3,26.5,27.2,28.2,30.1,31.3,34.5</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">1226</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">121</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1226</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">121</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">1721</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">766</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">4759.87</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">1545.94</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3528.41</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.065352</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.063399</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.001953</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2936.5383185784790</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2936.5423292861</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2746526108</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2786633185</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,32 28,30,31,33,34 35-41</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">243.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-242.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">714.734252 -695.441297 19.292955 -579.579999 582.844674 3.264675 -387.326248 389.787015 2.460767</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">50.1267</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-69.523642</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">184.129140</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12120.218180 -12089.009139 31.209041 6873.354164 -6960.019989 -86.665825 1389.666232 -1542.780373 -153.114141 -1111.480379 1112.414255 0.933875 -2706.838124 2709.320857 2.482733 1212.655239 -1263.448883 -50.793643</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-121</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">1-121</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
