<?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="-1.8037828"
                        y3="-2.19753475"
                        z3="-0.37860496"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.89458467"
                        y3="-1.51408683"
                        z3="-0.16940198"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.49777394"
                        y3="-1.65604881"
                        z3="-0.48103695"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.78703168"
                        y3="-0.16840298"
                        z3="-0.05370799"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36961096"
                        y3="-0.27603797"
                        z3="-0.37562096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53540983"
                        y3="0.48726094"
                        z3="-0.16196298"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.91650756"
                        y3="0.51290394"
                        z3="0.15699398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47077683"
                        y3="1.89100779"
                        z3="-0.07313299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.83607357"
                        y3="1.83189979"
                        z3="0.25620297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6641487"
                        y3="2.57079171"
                        z3="0.14724598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8923229"
                        y3="0.33986096"
                        z3="-0.54248994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9239639"
                        y3="1.7736928"
                        z3="-0.46105695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18699898"
                        y3="2.51090772"
                        z3="-0.22357697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.62803493"
                        y3="-2.47910472"
                        z3="-0.66397092"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.93611078"
                        y3="-1.89497479"
                        z3="-0.73373092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.02540077"
                        y3="-0.45138095"
                        z3="-0.80599891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11501499"
                        y3="3.58839459"
                        z3="-0.14767598"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.69110369"
                        y3="3.64897259"
                        z3="0.22996197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.77262446"
                        y3="2.35068173"
                        z3="0.43050695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04324165"
                        y3="-2.81200868"
                        z3="-0.73337292"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.41213495"
                        y3="-3.87553856"
                        z3="-0.77257191"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.93262378"
                        y3="-3.5552016"
                        z3="-0.50749794"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.92741289"
                        y3="-4.4331835"
                        z3="-0.71102992"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.78491968"
                        y3="-4.17501753"
                        z3="-0.8894339"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.51167383"
                        y3="-4.70021047"
                        z3="-0.93429989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.62542759"
                        y3="-4.85481445"
                        z3="-0.9242499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37251084"
                        y3="-5.76691235"
                        z3="-1.04591788"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.28447285"
                        y3="-6.05289831"
                        z3="-0.8684919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.87168667"
                        y3="-3.92945555"
                        z3="-0.44695395"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.72120346"
                        y3="-2.44335972"
                        z3="-0.39387896"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.49582315"
                        y3="-1.66982881"
                        z3="-2.81675168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.87368579"
                        y3="2.27550474"
                        z3="-0.57623693"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.45773061"
                        y3="0.36366496"
                        z3="-1.35754285"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.90106322"
                        y3="0.65120193"
                        z3="-1.09464188"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.85458111"
                        y3="0.63687193"
                        z3="-3.28672863"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.2755044"
                        y3="-0.9208719"
                        z3="-2.25582874"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.15861042"
                        y3="2.24521375"
                        z3="-1.42025384"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.52505303"
                        y3="-1.02694788"
                        z3="-0.74475292"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.13782342"
                        y3="-0.20032898"
                        z3="0.33557196"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.39101328"
                        y3="-3.5299236"
                        z3="-1.8038118"/>
               </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 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a34" 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(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:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li4Li2Li2Li3Li2/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;s30s33s34;s30s31;/rC:-1.8038,-2.1975,-.3786;-2.8946,-1.5141,-.1694;-.4978,-1.656,-.481;-2.787,-.1684,-.0537;-.3696,-.276,-.3756;-1.5354,.4873,-.162;-3.9165,.5129,.157;-1.4708,1.891,-.0731;-3.8361,1.8319,.2562;-2.6641,2.5708,.1472;.8923,.3399,-.5425;.924,1.7737,-.4611;-.187,2.5109,-.2236;.628,-2.4791,-.664;1.9361,-1.895,-.7337;2.0254,-.4514,-.806;-.115,3.5884,-.1477;-2.6911,3.649,.23;-4.7726,2.3507,.4305;3.0432,-2.812,-.7334;.4121,-3.8755,-.7726;-1.9326,-3.5552,-.5075;-.9274,-4.4332,-.711;2.7849,-4.175,-.8894;1.5117,-4.7002,-.9343;3.6254,-4.8548,-.9242;1.3725,-5.7669,-1.0459;-1.2845,-6.0529,-.8685;-2.8717,-3.9295,-.447;4.7212,-2.4434,-.3939;7.4958,-1.6698,-2.8168;1.8737,2.2755,-.5762;3.4577,.3637,-1.3575;6.9011,.6512,-1.0946;7.8546,.6369,-3.2867;5.2755,-.9209,-2.2558;5.1586,2.2452,-1.4203;8.5251,-1.0269,-.7448;5.1378,-.2003,.3356;6.391,-3.5299,-1.8038;/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.3,25.4,26.2,27.2,29.1,33.5</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">3.15291533</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.33482709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.52235495</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.98716372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.32809573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.49368061</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   997 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-26T20:13:45.836</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2928.930564133</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.8037828"
                        y3="-2.19753475"
                        z3="-0.37860496"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.89458467"
                        y3="-1.51408683"
                        z3="-0.16940198"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.49777394"
                        y3="-1.65604881"
                        z3="-0.48103695"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.78703168"
                        y3="-0.16840298"
                        z3="-0.05370799"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36961096"
                        y3="-0.27603797"
                        z3="-0.37562096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.53540983"
                        y3="0.48726094"
                        z3="-0.16196298"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.91650756"
                        y3="0.51290394"
                        z3="0.15699398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47077683"
                        y3="1.89100779"
                        z3="-0.07313299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.83607356"
                        y3="1.83189979"
                        z3="0.25620297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6641487"
                        y3="2.57079171"
                        z3="0.14724598"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8923229"
                        y3="0.33986096"
                        z3="-0.54248994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.9239639"
                        y3="1.7736928"
                        z3="-0.46105695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18699898"
                        y3="2.51090772"
                        z3="-0.22357698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.62803493"
                        y3="-2.47910472"
                        z3="-0.66397092"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.93611078"
                        y3="-1.89497478"
                        z3="-0.73373091"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.02540077"
                        y3="-0.45138095"
                        z3="-0.80599891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.11501499"
                        y3="3.58839459"
                        z3="-0.14767598"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.69110369"
                        y3="3.64897258"
                        z3="0.22996197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.77262446"
                        y3="2.35068173"
                        z3="0.43050695"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04324165"
                        y3="-2.81200868"
                        z3="-0.73337292"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.41213495"
                        y3="-3.87553856"
                        z3="-0.77257191"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.93262378"
                        y3="-3.5552016"
                        z3="-0.50749794"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.92741289"
                        y3="-4.4331835"
                        z3="-0.71102992"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.78491968"
                        y3="-4.17501753"
                        z3="-0.8894339"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.51167383"
                        y3="-4.70021047"
                        z3="-0.93429989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.62542759"
                        y3="-4.85481445"
                        z3="-0.9242499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.37251084"
                        y3="-5.76691234"
                        z3="-1.04591788"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.28447286"
                        y3="-6.05289831"
                        z3="-0.8684919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.87168667"
                        y3="-3.92945556"
                        z3="-0.44695395"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.72120346"
                        y3="-2.44335972"
                        z3="-0.39387896"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.49582315"
                        y3="-1.66982881"
                        z3="-2.81675168"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.87368579"
                        y3="2.27550474"
                        z3="-0.57623693"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.45773061"
                        y3="0.36366496"
                        z3="-1.35754284"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.90106322"
                        y3="0.65120192"
                        z3="-1.09464187"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.85458111"
                        y3="0.63687193"
                        z3="-3.28672863"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.2755044"
                        y3="-0.92087189"
                        z3="-2.25582874"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.15861041"
                        y3="2.24521374"
                        z3="-1.42025384"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.52505303"
                        y3="-1.02694788"
                        z3="-0.74475291"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.13782342"
                        y3="-0.20032898"
                        z3="0.33557196"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.39101327"
                        y3="-3.5299236"
                        z3="-1.80381179"/>
               </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 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a36 a34" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a39 a34" 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(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:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HSSHSS5Li2Li4Li2Li2Li3Li2/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;s30s33s34;s30s31;/rC:-1.8038,-2.1975,-.3786;-2.8946,-1.5141,-.1694;-.4978,-1.656,-.481;-2.787,-.1684,-.0537;-.3696,-.276,-.3756;-1.5354,.4873,-.162;-3.9165,.5129,.157;-1.4708,1.891,-.0731;-3.8361,1.8319,.2562;-2.6641,2.5708,.1472;.8923,.3399,-.5425;.924,1.7737,-.4611;-.187,2.5109,-.2236;.628,-2.4791,-.664;1.9361,-1.895,-.7337;2.0254,-.4514,-.806;-.115,3.5884,-.1477;-2.6911,3.649,.23;-4.7726,2.3507,.4305;3.0432,-2.812,-.7334;.4121,-3.8755,-.7726;-1.9326,-3.5552,-.5075;-.9274,-4.4332,-.711;2.7849,-4.175,-.8894;1.5117,-4.7002,-.9343;3.6254,-4.8548,-.9242;1.3725,-5.7669,-1.0459;-1.2845,-6.0529,-.8685;-2.8717,-3.9295,-.447;4.7212,-2.4434,-.3939;7.4958,-1.6698,-2.8168;1.8737,2.2755,-.5762;3.4577,.3637,-1.3575;6.9011,.6512,-1.0946;7.8546,.6369,-3.2867;5.2755,-.9209,-2.2558;5.1586,2.2452,-1.4203;8.5251,-1.0269,-.7448;5.1378,-.2003,.3356;6.391,-3.5299,-1.8038;/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.2,24.3,25.4,26.2,27.2,29.1,33.5</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">120</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1209</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">120</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">1640</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">715</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">4878.37</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">1475.83</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3423.69</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.057856</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.056705</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.001151</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2928.9305641334481</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2928.9309582786</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2471279367</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2475220818</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">0.75753758</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">-239.000000</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">716.919292 -695.516680 21.402611 -558.742975 562.932038 4.189063 -358.483346 354.934629 -3.548717</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">56.1613</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-67.596695</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">245.488665</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">13071.838243 -12991.062692 80.775552 6244.716488 -6394.490002 -149.773514 1061.767992 -1195.560117 -133.792124 -1592.383635 1568.469416 -23.914218 -2821.465377 2768.061758 -53.403619 1133.625038 -1143.101209 -9.476171</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">1-120</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">1-119</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
