<?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="-1.7786698"
                        y3="-2.25705774"
                        z3="-0.56272694"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.87350667"
                        y3="-1.54728682"
                        z3="-0.37559296"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46071295"
                        y3="-1.7596468"
                        z3="-0.56264594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.73617669"
                        y3="-0.21687498"
                        z3="-0.17591498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29658297"
                        y3="-0.37668896"
                        z3="-0.37981696"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45253584"
                        y3="0.40908495"
                        z3="-0.18391998"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.85037356"
                        y3="0.48958494"
                        z3="0.017665"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35343685"
                        y3="1.8027528"
                        z3="-0.015994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.73378258"
                        y3="1.81114379"
                        z3="0.19546298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55255471"
                        y3="2.51493471"
                        z3="0.18590598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98510989"
                        y3="0.19690498"
                        z3="-0.44844595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04965488"
                        y3="1.60997282"
                        z3="-0.29642097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.05886599"
                        y3="2.37892073"
                        z3="-0.07496599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.64506693"
                        y3="-2.6154537"
                        z3="-0.72173692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97956978"
                        y3="-2.06522177"
                        z3="-0.66710792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.12188076"
                        y3="-0.64212593"
                        z3="-0.68112192"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.04787799"
                        y3="3.44971861"
                        z3="0.05005499"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.54860071"
                        y3="3.58784359"
                        z3="0.32672296"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.66667247"
                        y3="2.34399573"
                        z3="0.35258996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04765565"
                        y3="-3.02302066"
                        z3="-0.60674993"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.40067695"
                        y3="-3.99884355"
                        z3="-0.92808589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.93077578"
                        y3="-3.59373159"
                        z3="-0.77618691"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.93464889"
                        y3="-4.49646949"
                        z3="-0.97256789"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.77152969"
                        y3="-4.3734775"
                        z3="-0.8881079"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.50455683"
                        y3="-4.86249845"
                        z3="-1.07504788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59999959"
                        y3="-5.07299342"
                        z3="-0.9137159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34023585"
                        y3="-5.91082833"
                        z3="-1.28042785"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.36604585"
                        y3="-6.11083331"
                        z3="-1.23385786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.87877767"
                        y3="-3.94712555"
                        z3="-0.78820291"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.68444947"
                        y3="-2.72430669"
                        z3="0.01828"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.44741027"
                        y3="-1.66964581"
                        z3="-3.29542163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.01386877"
                        y3="2.09393376"
                        z3="-0.35438096"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.61142959"
                        y3="0.16027398"
                        z3="-1.13472787"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.69671624"
                        y3="1.47165683"
                        z3="-1.46782583"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.22481741"
                        y3="0.35749896"
                        z3="-3.14404064"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.78212034"
                        y3="-0.8635449"
                        z3="-1.04968388"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="7.68637913"
                        y3="3.47501261"
                        z3="-1.87560679"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="7.98602009"
                        y3="-0.09713199"
                        z3="-2.6325187"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.88549045"
                        y3="1.86314479"
                        z3="-0.08668499"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.78766346"
                        y3="-4.30814351"
                        z3="1.7447848"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.61245436"
                        y3="-3.40735361"
                        z3="-2.11631776"/>
               </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 a36" 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="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" 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 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a31" 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/c20-31-10-4-3-9-13-14(10)16(32-23-34(21)24-33(22-31)25(32,34)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:41nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li4Li5LiLi2Li2LiLi2/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;;s31s33s34;s30s31s33s34s35;s34;s31s34;s33s34;s30;s30s31;/rC:-1.7787,-2.2571,-.5627;-2.8735,-1.5473,-.3756;-.4607,-1.7596,-.5626;-2.7362,-.2169,-.1759;-.2966,-.3767,-.3798;-1.4525,.4091,-.1839;-3.8504,.4896,.0177;-1.3534,1.8028,-.016;-3.7338,1.8111,.1955;-2.5526,2.5149,.1859;.9851,.1969,-.4484;1.0497,1.61,-.2964;-.0589,2.3789,-.075;.6451,-2.6155,-.7217;1.9796,-2.0652,-.6671;2.1219,-.6421,-.6811;.0479,3.4497,.0501;-2.5486,3.5878,.3267;-4.6667,2.344,.3526;3.0477,-3.023,-.6067;.4007,-3.9988,-.9281;-1.9308,-3.5937,-.7762;-.9346,-4.4965,-.9726;2.7715,-4.3735,-.8881;1.5046,-4.8625,-1.075;3.6,-5.073,-.9137;1.3402,-5.9108,-1.2804;-1.366,-6.1108,-1.2339;-2.8788,-3.9471,-.7882;4.6844,-2.7243,.0183;6.4474,-1.6696,-3.2954;2.0139,2.0939,-.3544;3.6114,.1603,-1.1347;6.6967,1.4717,-1.4678;5.2248,.3575,-3.144;5.7821,-.8635,-1.0497;7.6864,3.475,-1.8756;7.986,-.0971,-2.6325;4.8855,1.8631,-.0867;4.7877,-4.3081,1.7448;5.6125,-3.4074,-2.1163;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,41,39,38,35,36,7,2,22,28,30,33,31,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.4,26.5,27.2,28.2,30.1,34.5</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">3.11055312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.38499756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.61920843</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.94182987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.38513636</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.59423948</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   615 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-06T08:42:13.617</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2936.660447150</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7786698"
                        y3="-2.25705774"
                        z3="-0.56272694"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.87350668"
                        y3="-1.54728682"
                        z3="-0.37559296"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.46071295"
                        y3="-1.7596468"
                        z3="-0.56264594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.73617669"
                        y3="-0.21687498"
                        z3="-0.17591498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29658296"
                        y3="-0.37668896"
                        z3="-0.37981696"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45253584"
                        y3="0.40908495"
                        z3="-0.18391998"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.85037356"
                        y3="0.48958495"
                        z3="0.017665"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35343685"
                        y3="1.80275279"
                        z3="-0.015994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.73378258"
                        y3="1.8111438"
                        z3="0.19546298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55255471"
                        y3="2.51493472"
                        z3="0.18590598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98510989"
                        y3="0.19690498"
                        z3="-0.44844595"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.04965488"
                        y3="1.60997282"
                        z3="-0.29642097"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.05886599"
                        y3="2.37892073"
                        z3="-0.07496599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.64506693"
                        y3="-2.6154537"
                        z3="-0.72173692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97956977"
                        y3="-2.06522177"
                        z3="-0.66710792"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.12188076"
                        y3="-0.64212593"
                        z3="-0.68112192"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.04787799"
                        y3="3.44971861"
                        z3="0.050055"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.54860071"
                        y3="3.58784359"
                        z3="0.32672296"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.66667247"
                        y3="2.34399573"
                        z3="0.35258996"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04765565"
                        y3="-3.02302066"
                        z3="-0.60674993"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.40067695"
                        y3="-3.99884355"
                        z3="-0.92808589"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.93077578"
                        y3="-3.59373159"
                        z3="-0.77618691"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.9346489"
                        y3="-4.49646949"
                        z3="-0.97256789"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.77152969"
                        y3="-4.3734775"
                        z3="-0.8881079"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.50455683"
                        y3="-4.86249845"
                        z3="-1.07504788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.59999959"
                        y3="-5.07299343"
                        z3="-0.9137159"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.34023585"
                        y3="-5.91082833"
                        z3="-1.28042785"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.36604585"
                        y3="-6.11083331"
                        z3="-1.23385786"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.87877767"
                        y3="-3.94712555"
                        z3="-0.78820291"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.68444947"
                        y3="-2.72430669"
                        z3="0.01828"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.44741027"
                        y3="-1.66964581"
                        z3="-3.29542163"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.01386877"
                        y3="2.09393376"
                        z3="-0.35438096"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.61142959"
                        y3="0.16027398"
                        z3="-1.13472787"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.69671624"
                        y3="1.47165683"
                        z3="-1.46782583"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.22481741"
                        y3="0.35749896"
                        z3="-3.14404064"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.78212035"
                        y3="-0.8635449"
                        z3="-1.04968388"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="7.68637913"
                        y3="3.4750126"
                        z3="-1.87560679"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="7.9860201"
                        y3="-0.09713199"
                        z3="-2.6325187"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.88549045"
                        y3="1.86314479"
                        z3="-0.08668499"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.78766346"
                        y3="-4.30814351"
                        z3="1.7447848"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.61245436"
                        y3="-3.40735362"
                        z3="-2.11631776"/>
               </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 a36" 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="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" 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 a33" order="S"/>
                  <bond atomRefs2="a35 a34" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a31" 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/c20-31-10-4-3-9-13-14(10)16(32-23-34(21)24-33(22-31)25(32,34)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:41nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li4Li5LiLi2Li2LiLi2/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;;s31s33s34;s30s31s33s34s35;s34;s31s34;s33s34;s30;s30s31;/rC:-1.7787,-2.2571,-.5627;-2.8735,-1.5473,-.3756;-.4607,-1.7596,-.5626;-2.7362,-.2169,-.1759;-.2966,-.3767,-.3798;-1.4525,.4091,-.1839;-3.8504,.4896,.0177;-1.3534,1.8028,-.016;-3.7338,1.8111,.1955;-2.5526,2.5149,.1859;.9851,.1969,-.4484;1.0497,1.61,-.2964;-.0589,2.3789,-.075;.6451,-2.6155,-.7217;1.9796,-2.0652,-.6671;2.1219,-.6421,-.6811;.0479,3.4497,.0501;-2.5486,3.5878,.3267;-4.6667,2.344,.3526;3.0477,-3.023,-.6067;.4007,-3.9988,-.9281;-1.9308,-3.5937,-.7762;-.9346,-4.4965,-.9726;2.7715,-4.3735,-.8881;1.5046,-4.8625,-1.075;3.6,-5.073,-.9137;1.3402,-5.9108,-1.2804;-1.366,-6.1108,-1.2339;-2.8788,-3.9471,-.7882;4.6844,-2.7243,.0183;6.4474,-1.6696,-3.2954;2.0139,2.0939,-.3544;3.6114,.1603,-1.1347;6.6967,1.4717,-1.4678;5.2248,.3575,-3.144;5.7821,-.8635,-1.0497;7.6864,3.475,-1.8756;7.986,-.0971,-2.6325;4.8855,1.8631,-.0867;4.7877,-4.3081,1.7448;5.6125,-3.4074,-2.1163;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,41,39,38,35,36,7,2,22,28,30,33,31,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,24.2,25.4,26.5,27.2,28.2,30.1,34.5</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">122</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1226</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">122</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">1715</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">768</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">4768.56</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">1545.87</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3531.58</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.074395</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.071224</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.003171</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2936.6604471504502</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2936.6712966064</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2589422136</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2697916696</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">0.81379229</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">-243.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">714.864658 -696.687439 18.177219 -579.588136 586.704978 7.116842 -387.400195 391.211278 3.811084</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">50.5536</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-104.547586</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">175.420564</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12142.124247 -12153.341407 -11.217159 6897.206331 -7036.713552 -139.507221 1390.253261 -1553.171638 -162.918377 -1129.298101 1135.075828 5.777727 -2710.644312 2717.969641 7.325329 1217.198518 -1276.363276 -59.164758</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">1-122</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>
