<?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">35-40</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="-1.7681508"
                        y3="-2.19258075"
                        z3="-0.38378296"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.87488167"
                        y3="-1.50509183"
                        z3="-0.17293498"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.47048695"
                        y3="-1.65722281"
                        z3="-0.49065194"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.77260669"
                        y3="-0.16102498"
                        z3="-0.05643899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34452296"
                        y3="-0.26034197"
                        z3="-0.39266996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51130983"
                        y3="0.50126694"
                        z3="-0.17081198"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.89723056"
                        y3="0.52368994"
                        z3="0.15778298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44608084"
                        y3="1.90495278"
                        z3="-0.08247299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81275957"
                        y3="1.85735879"
                        z3="0.25549297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6567017"
                        y3="2.59244571"
                        z3="0.14536598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9110059"
                        y3="0.34754996"
                        z3="-0.56662694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.94438289"
                        y3="1.7661908"
                        z3="-0.48172695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17544398"
                        y3="2.51360672"
                        z3="-0.23853697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65398193"
                        y3="-2.48739872"
                        z3="-0.67153992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97172078"
                        y3="-1.89606379"
                        z3="-0.74451492"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05517177"
                        y3="-0.46698895"
                        z3="-0.83632591"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.09619399"
                        y3="3.59163959"
                        z3="-0.16759198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6804357"
                        y3="3.67120258"
                        z3="0.22760097"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.75260246"
                        y3="2.37192173"
                        z3="0.43183995"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07660865"
                        y3="-2.81326668"
                        z3="-0.72642492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.44344195"
                        y3="-3.88666856"
                        z3="-0.77912991"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.88743379"
                        y3="-3.5446516"
                        z3="-0.51278994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8749269"
                        y3="-4.4261945"
                        z3="-0.71734292"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82420768"
                        y3="-4.18960452"
                        z3="-0.8848879"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.56581682"
                        y3="-4.72489246"
                        z3="-0.93997089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.67397058"
                        y3="-4.86053045"
                        z3="-0.9177929"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42333384"
                        y3="-5.79067934"
                        z3="-1.05479188"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.26377386"
                        y3="-6.06595031"
                        z3="-0.8681519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.82259468"
                        y3="-3.92716255"
                        z3="-0.45105795"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.75766246"
                        y3="-2.43569872"
                        z3="-0.32895096"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.43246416"
                        y3="-1.93054278"
                        z3="-3.03879066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89354379"
                        y3="2.26847974"
                        z3="-0.60568293"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.4902626"
                        y3="0.35071096"
                        z3="-1.42639984"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.82976123"
                        y3="0.93108489"
                        z3="-0.8705939"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.64763813"
                        y3="0.40804495"
                        z3="-3.05290065"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.48737738"
                        y3="-0.8579719"
                        z3="-2.07651676"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.98576943"
                        y3="2.29355874"
                        z3="-1.18712587"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.02817109"
                        y3="-1.09014388"
                        z3="-0.9211559"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.06521543"
                        y3="-0.14587798"
                        z3="0.33937396"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.2134833"
                        y3="-3.5321026"
                        z3="-1.93795278"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li6N3S5">
                  <atomArray count="19 7 6 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.19439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.6Li.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;;;;;;;;/rC19H7Li6N3S5/c29-19-9-3-4-10-14-13(9)15-12-8(2-1-7-5-6-26-17(11(7)12)27-18(15)28-19)16(14)31-21-33-22-32(23-33)20-30(10)24(31,33)25(30,31,32)33/h1-6,28H">
                  <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;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:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li5Li2Li2Li4Li2/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;s30s31s33s34;s33s34;s31s34;s30s33s34s36;s30s31;/rC:-1.7682,-2.1926,-.3838;-2.8749,-1.5051,-.1729;-.4705,-1.6572,-.4907;-2.7726,-.161,-.0564;-.3445,-.2603,-.3927;-1.5113,.5013,-.1708;-3.8972,.5237,.1578;-1.4461,1.905,-.0825;-3.8128,1.8574,.2555;-2.6567,2.5924,.1454;.911,.3475,-.5666;.9444,1.7662,-.4817;-.1754,2.5136,-.2385;.654,-2.4874,-.6715;1.9717,-1.8961,-.7445;2.0552,-.467,-.8363;-.0962,3.5916,-.1676;-2.6804,3.6712,.2276;-4.7526,2.3719,.4318;3.0766,-2.8133,-.7264;.4434,-3.8867,-.7791;-1.8874,-3.5447,-.5128;-.8749,-4.4262,-.7173;2.8242,-4.1896,-.8849;1.5658,-4.7249,-.94;3.674,-4.8605,-.9178;1.4233,-5.7907,-1.0548;-1.2638,-6.066,-.8682;-2.8226,-3.9272,-.4511;4.7577,-2.4357,-.329;7.4325,-1.9305,-3.0388;1.8935,2.2685,-.6057;3.4903,.3507,-1.4264;6.8298,.9311,-.8706;7.6476,.408,-3.0529;5.4874,-.858,-2.0765;4.9858,2.2936,-1.1871;8.0282,-1.0901,-.9212;5.0652,-.1459,.3394;6.2135,-3.5321,-1.938;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,35,38,39,36,7,2,22,28,30,33,31,34/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.4,25.5,26.2,27.2,29.1,33.5</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 6</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="249" startLine="249">
                     <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">3.15302807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33484962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.52202641</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.99149495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.32759690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.49482190</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   996 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-26T20:23:26.245</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2929.224162373</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7681508"
                        y3="-2.19258075"
                        z3="-0.38378296"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.87488167"
                        y3="-1.50509183"
                        z3="-0.17293498"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.47048695"
                        y3="-1.65722281"
                        z3="-0.49065195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.77260669"
                        y3="-0.16102498"
                        z3="-0.05643899"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34452296"
                        y3="-0.26034197"
                        z3="-0.39266996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51130983"
                        y3="0.50126695"
                        z3="-0.17081198"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.89723056"
                        y3="0.52368994"
                        z3="0.15778298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44608083"
                        y3="1.90495279"
                        z3="-0.08247299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.81275957"
                        y3="1.85735879"
                        z3="0.25549297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6567017"
                        y3="2.59244571"
                        z3="0.14536599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9110059"
                        y3="0.34754996"
                        z3="-0.56662694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9443829"
                        y3="1.7661908"
                        z3="-0.48172695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.17544398"
                        y3="2.51360672"
                        z3="-0.23853697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.65398192"
                        y3="-2.48739872"
                        z3="-0.67153992"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97172078"
                        y3="-1.89606379"
                        z3="-0.74451492"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05517177"
                        y3="-0.46698894"
                        z3="-0.8363259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.09619399"
                        y3="3.59163959"
                        z3="-0.16759198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6804357"
                        y3="3.67120259"
                        z3="0.22760098"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.75260246"
                        y3="2.37192173"
                        z3="0.43183995"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07660865"
                        y3="-2.81326668"
                        z3="-0.72642492"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.44344195"
                        y3="-3.88666856"
                        z3="-0.77912991"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.88743379"
                        y3="-3.5446516"
                        z3="-0.51278994"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8749269"
                        y3="-4.4261945"
                        z3="-0.71734292"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.82420768"
                        y3="-4.18960453"
                        z3="-0.8848879"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.56581683"
                        y3="-4.72489246"
                        z3="-0.93997089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.67397058"
                        y3="-4.86053045"
                        z3="-0.91779289"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.42333384"
                        y3="-5.79067935"
                        z3="-1.05479188"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.26377385"
                        y3="-6.06595031"
                        z3="-0.8681519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.82259468"
                        y3="-3.92716255"
                        z3="-0.45105795"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.75766246"
                        y3="-2.43569872"
                        z3="-0.32895096"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.43246416"
                        y3="-1.93054278"
                        z3="-3.03879066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.89354379"
                        y3="2.26847974"
                        z3="-0.60568293"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.4902626"
                        y3="0.35071096"
                        z3="-1.42639984"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.82976123"
                        y3="0.93108489"
                        z3="-0.8705939"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.64763813"
                        y3="0.40804496"
                        z3="-3.05290065"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.48737738"
                        y3="-0.8579719"
                        z3="-2.07651676"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.98576944"
                        y3="2.29355874"
                        z3="-1.18712587"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.02817109"
                        y3="-1.09014387"
                        z3="-0.92115589"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.06521542"
                        y3="-0.14587799"
                        z3="0.33937396"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.2134833"
                        y3="-3.5321026"
                        z3="-1.93795278"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" 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 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a31" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a33" order="S"/>
                  <bond atomRefs2="a40 a30" order="S"/>
               </bondArray>
               <formula concise="C19H7Li6N3S5">
                  <atomArray count="19 7 6 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.19439999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.6Li.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;;;;;;;;/rC19H7Li6N3S5/c29-19-9-3-4-10-14-13(9)15-12-8(2-1-7-5-6-26-17(11(7)12)27-18(15)28-19)16(14)31-21-33-22-32(23-33)20-30(10)24(31,33)25(30,31,32)33/h1-6,28H">
                  <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;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:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li5Li2Li2Li4Li2/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;s30s31s33s34;s33s34;s31s34;s30s33s34s36;s30s31;/rC:-1.7682,-2.1926,-.3838;-2.8749,-1.5051,-.1729;-.4705,-1.6572,-.4907;-2.7726,-.161,-.0564;-.3445,-.2603,-.3927;-1.5113,.5013,-.1708;-3.8972,.5237,.1578;-1.4461,1.905,-.0825;-3.8128,1.8574,.2555;-2.6567,2.5924,.1454;.911,.3475,-.5666;.9444,1.7662,-.4817;-.1754,2.5136,-.2385;.654,-2.4874,-.6715;1.9717,-1.8961,-.7445;2.0552,-.467,-.8363;-.0962,3.5916,-.1676;-2.6804,3.6712,.2276;-4.7526,2.3719,.4318;3.0766,-2.8133,-.7264;.4434,-3.8867,-.7791;-1.8874,-3.5447,-.5128;-.8749,-4.4262,-.7173;2.8242,-4.1896,-.8849;1.5658,-4.7249,-.94;3.674,-4.8605,-.9178;1.4233,-5.7907,-1.0548;-1.2638,-6.066,-.8682;-2.8226,-3.9272,-.4511;4.7577,-2.4357,-.329;7.4325,-1.9305,-3.0388;1.8935,2.2685,-.6057;3.4903,.3507,-1.4264;6.8298,.9311,-.8706;7.6476,.408,-3.0529;5.4874,-.858,-2.0765;4.9858,2.2936,-1.1871;8.0282,-1.0901,-.9212;5.0652,-.1459,.3394;6.2135,-3.5321,-1.938;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,40,37,35,38,39,36,7,2,22,28,30,33,31,34/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.4,25.5,26.2,27.2,29.1,33.5</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">1209</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">121</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1209</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">1615</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">703</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">4997.65</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">1472.17</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3425.47</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.917522</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.078221</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.995743</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2929.2241623725013</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2929.2390686869</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2042733864</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2191797007</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 35-40</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81444201</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">240.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-241.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">717.958789 -711.833123 6.125666 -558.623256 567.499272 8.876017 -358.757256 360.713083 1.955827</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">27.8588</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-190.012064</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">63.522808</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12837.754074 -13015.391496 -177.637422 6344.375845 -6562.095246 -217.719402 1100.987967 -1275.667336 -174.679369 -1649.685176 1648.802928 -0.882248 -2791.828091 2804.005388 12.177297 1206.049336 -1230.909428 -24.860092</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">1-120</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
