<?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">17-19,26-27,29,31</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">28,30,32</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">33-35</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="-1.27818586"
                        y3="-2.21735875"
                        z3="-0.55998294"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.38557373"
                        y3="-1.49650283"
                        z3="-0.41434795"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.018369"
                        y3="-1.68686381"
                        z3="-0.62312093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.25869174"
                        y3="-0.15414598"
                        z3="-0.31922296"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16217998"
                        y3="-0.29067897"
                        z3="-0.50040794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99834289"
                        y3="0.49277994"
                        z3="-0.34874596"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.40186061"
                        y3="0.51986394"
                        z3="-0.17685998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.93792589"
                        y3="1.89036179"
                        z3="-0.20356798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.33485662"
                        y3="1.86031979"
                        z3="-0.05821199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16852975"
                        y3="2.57965371"
                        z3="-0.06266599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43850584"
                        y3="0.29304797"
                        z3="-0.48558194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47762283"
                        y3="1.70674281"
                        z3="-0.32976496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.34874096"
                        y3="2.47585472"
                        z3="-0.20431998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.14080287"
                        y3="-2.52180671"
                        z3="-0.81889591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.46223072"
                        y3="-1.93806278"
                        z3="-0.9046879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6034817"
                        y3="-0.53816294"
                        z3="-0.59771493"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.44236295"
                        y3="3.5499796"
                        z3="-0.10136399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19330375"
                        y3="3.65569159"
                        z3="0.04594599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.28495051"
                        y3="2.36935373"
                        z3="0.05149999"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5202236"
                        y3="-2.83156668"
                        z3="-1.28538285"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.9170499"
                        y3="-3.91694956"
                        z3="-0.9255359"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.41406784"
                        y3="-3.5641766"
                        z3="-0.65415693"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.40323095"
                        y3="-4.45542749"
                        z3="-0.82237891"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.26307463"
                        y3="-4.21628052"
                        z3="-1.32990685"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.02339977"
                        y3="-4.76137946"
                        z3="-1.14150087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.09300554"
                        y3="-4.87141145"
                        z3="-1.56235782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.87559879"
                        y3="-5.83067334"
                        z3="-1.19707286"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.79339991"
                        y3="-6.09447531"
                        z3="-0.9026659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.35096073"
                        y3="-3.94313155"
                        z3="-0.59624093"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.13950542"
                        y3="-2.41209073"
                        z3="-1.85583079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44299572"
                        y3="2.19292275"
                        z3="-0.31554096"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.12548753"
                        y3="0.25399797"
                        z3="-0.19091798"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="5.05262343"
                        y3="-0.10786499"
                        z3="-2.32853674"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="5.62530336"
                        y3="-1.51171683"
                        z3="0.26891997"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.3916575"
                        y3="-1.26304486"
                        z3="-0.09842399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a35" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" 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 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S3">
                  <atomArray count="19 7 3 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.2413999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.3Li/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;;;/q-2;;;+2/rC19H7Li3N3S3/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)28-21-27(10)22-28)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,32,28;33;34;35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3HS3Li2Li2Li2/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;s30s32;s30s32;s2s7;/rC:-1.2782,-2.2174,-.56;-2.3856,-1.4965,-.4143;.0184,-1.6869,-.6231;-2.2587,-.1541,-.3192;.1622,-.2907,-.5004;-.9983,.4928,-.3487;-3.4019,.5199,-.1769;-.9379,1.8904,-.2036;-3.3349,1.8603,-.0582;-2.1685,2.5797,-.0627;1.4385,.293,-.4856;1.4776,1.7067,-.3298;.3487,2.4759,-.2043;1.1408,-2.5218,-.8189;2.4622,-1.9381,-.9047;2.6035,-.5382,-.5977;.4424,3.55,-.1014;-2.1933,3.6557,.0459;-4.285,2.3694,.0515;3.5202,-2.8316,-1.2854;.917,-3.9169,-.9255;-1.4141,-3.5642,-.6542;-.4032,-4.4554,-.8224;3.2631,-4.2163,-1.3299;2.0234,-4.7614,-1.1415;4.093,-4.8714,-1.5624;1.8756,-5.8307,-1.1971;-.7934,-6.0945,-.9027;-2.351,-3.9431,-.5962;5.1395,-2.4121,-1.8558;2.443,2.1929,-.3155;4.1255,.254,-.1909;5.0526,-.1079,-2.3285;5.6253,-1.5117,.2689;-4.3917,-1.263,-.0984;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,35,33,34,22,7,2,28,30,32/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,26.1,27.3,28.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 3 3</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="244" startLine="244">
                     <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">1.48787588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.73218170</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.28960758</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.44335286</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.70384290</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.28375156</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   726 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-17T01:16:04.746</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2109.857267501</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.27818586"
                        y3="-2.21735875"
                        z3="-0.55998294"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.38557373"
                        y3="-1.49650283"
                        z3="-0.41434795"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.018369"
                        y3="-1.68686381"
                        z3="-0.62312093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.25869175"
                        y3="-0.15414598"
                        z3="-0.31922296"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16217998"
                        y3="-0.29067897"
                        z3="-0.50040794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99834289"
                        y3="0.49277995"
                        z3="-0.34874596"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.40186062"
                        y3="0.51986394"
                        z3="-0.17685998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.93792589"
                        y3="1.89036179"
                        z3="-0.20356798"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.33485662"
                        y3="1.86031979"
                        z3="-0.05821199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16852975"
                        y3="2.57965371"
                        z3="-0.06266599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.43850583"
                        y3="0.29304797"
                        z3="-0.48558194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47762283"
                        y3="1.7067428"
                        z3="-0.32976496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.34874096"
                        y3="2.47585472"
                        z3="-0.20431998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.14080287"
                        y3="-2.52180672"
                        z3="-0.81889591"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.46223072"
                        y3="-1.93806278"
                        z3="-0.9046879"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6034817"
                        y3="-0.53816294"
                        z3="-0.59771493"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.44236295"
                        y3="3.5499796"
                        z3="-0.10136399"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.19330375"
                        y3="3.65569159"
                        z3="0.04594599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.28495052"
                        y3="2.36935373"
                        z3="0.05149999"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5202236"
                        y3="-2.83156668"
                        z3="-1.28538286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.9170499"
                        y3="-3.91694955"
                        z3="-0.9255359"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.41406784"
                        y3="-3.5641766"
                        z3="-0.65415693"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.40323095"
                        y3="-4.4554275"
                        z3="-0.8223789"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.26307463"
                        y3="-4.21628052"
                        z3="-1.32990685"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.02339977"
                        y3="-4.76137946"
                        z3="-1.14150087"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.09300553"
                        y3="-4.87141145"
                        z3="-1.56235782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.87559879"
                        y3="-5.83067334"
                        z3="-1.19707287"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.79339991"
                        y3="-6.09447531"
                        z3="-0.9026659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.35096074"
                        y3="-3.94313155"
                        z3="-0.59624093"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.13950542"
                        y3="-2.41209073"
                        z3="-1.85583079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.44299572"
                        y3="2.19292275"
                        z3="-0.31554096"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.12548753"
                        y3="0.25399797"
                        z3="-0.19091798"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="5.05262343"
                        y3="-0.10786499"
                        z3="-2.32853674"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="5.62530336"
                        y3="-1.51171683"
                        z3="0.26891997"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.3916575"
                        y3="-1.26304485"
                        z3="-0.09842399"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a35" 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 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a35" 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 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" 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 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="C19H7Li3N3S3">
                  <atomArray count="19 7 3 3 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">387.2413999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.3Li/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;;;/q-2;;;+2/rC19H7Li3N3S3/c26-18-9-3-4-10-14-13(9)15-12-8(16(14)28-21-27(10)22-28)2-1-7-5-6-24-19(11(7)12)25(20-24)17(15)23-18/h1-6,23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,32,28;33;34;35/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3HS3Li2Li2Li2/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;s30s32;s30s32;s2s7;/rC:-1.2782,-2.2174,-.56;-2.3856,-1.4965,-.4143;.0184,-1.6869,-.6231;-2.2587,-.1541,-.3192;.1622,-.2907,-.5004;-.9983,.4928,-.3487;-3.4019,.5199,-.1769;-.9379,1.8904,-.2036;-3.3349,1.8603,-.0582;-2.1685,2.5797,-.0627;1.4385,.293,-.4856;1.4776,1.7067,-.3298;.3487,2.4759,-.2043;1.1408,-2.5218,-.8189;2.4622,-1.9381,-.9047;2.6035,-.5382,-.5977;.4424,3.55,-.1014;-2.1933,3.6557,.0459;-4.285,2.3694,.0515;3.5202,-2.8316,-1.2854;.917,-3.9169,-.9255;-1.4141,-3.5642,-.6542;-.4032,-4.4554,-.8224;3.2631,-4.2163,-1.3299;2.0234,-4.7614,-1.1415;4.093,-4.8714,-1.5624;1.8756,-5.8307,-1.1971;-.7934,-6.0945,-.9027;-2.351,-3.9431,-.5962;5.1395,-2.4121,-1.8558;2.443,2.1929,-.3155;4.1255,.254,-.1909;5.0526,-.1079,-2.3285;5.6253,-1.5117,.2689;-4.3917,-1.263,-.0984;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,35,33,34,22,7,2,28,30,32/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,26.1,27.3,28.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">1066</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">100</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1066</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">100</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">1419</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">602</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">4943.55</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">1233.01</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2748.92</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.054824</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.052969</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001855</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2109.8572675006440</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2109.8623310858</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1176481998</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1227117850</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 17-19,26,27,29,31 28,30,32 33-35</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81681871</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">199.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-199.000000</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">287.227218 -287.749326 -0.522107 -538.064738 543.219013 5.154275 -255.466560 256.243665 0.777105</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">13.3152</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-123.595215</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">143.424130</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5538.972346 -5581.333328 -42.360982 5950.142123 -6149.861682 -199.719559 543.809547 -672.514651 -128.705104 -1456.373259 1468.459035 12.085776 -952.402472 949.285396 -3.117076 1265.371007 -1287.530231 -22.159224</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">1-100</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">1-99</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
