<?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</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">34-40</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="-1.70568781"
                        y3="-2.28190874"
                        z3="-0.29727497"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.78905068"
                        y3="-1.57799582"
                        z3="-0.03733"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.41424095"
                        y3="-1.7620358"
                        z3="-0.49127794"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6546277"
                        y3="-0.23582797"
                        z3="0.07394999"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.24421297"
                        y3="-0.37619496"
                        z3="-0.34573596"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38149184"
                        y3="0.40223595"
                        z3="-0.05118199"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.76099457"
                        y3="0.47088895"
                        z3="0.31322096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27438686"
                        y3="1.7969838"
                        z3="0.11626899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.64273759"
                        y3="1.7973268"
                        z3="0.44924695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46487972"
                        y3="2.50466172"
                        z3="0.37383596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.03606988"
                        y3="0.20359098"
                        z3="-0.48376295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.11860487"
                        y3="1.60759482"
                        z3="-0.26167697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.018795"
                        y3="2.37251973"
                        z3="0.018052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.66674292"
                        y3="-2.6043137"
                        z3="-0.81706091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97141678"
                        y3="-2.04314477"
                        z3="-1.05081388"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.13571176"
                        y3="-0.63231593"
                        z3="-0.83606391"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13350498"
                        y3="3.43878961"
                        z3="0.16928998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.45878572"
                        y3="3.57854959"
                        z3="0.50711094"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.56862248"
                        y3="2.33175374"
                        z3="0.63850693"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.06056965"
                        y3="-2.87542267"
                        z3="-1.47716683"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.45122995"
                        y3="-4.00517055"
                        z3="-0.9000149"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.84006879"
                        y3="-3.64016259"
                        z3="-0.38507796"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8591009"
                        y3="-4.53885949"
                        z3="-0.64646593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.76302169"
                        y3="-4.24988052"
                        z3="-1.55429782"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.53567883"
                        y3="-4.83137345"
                        z3="-1.24854186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5428726"
                        y3="-4.93655444"
                        z3="-1.88086079"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38999584"
                        y3="-5.90172433"
                        z3="-1.30742485"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.24509086"
                        y3="-6.1786573"
                        z3="-0.66873992"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.76768669"
                        y3="-4.01323554"
                        z3="-0.22571197"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.46410349"
                        y3="-2.51090872"
                        z3="1.7281638"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.76404523"
                        y3="-2.18978075"
                        z3="-1.51033083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.08713376"
                        y3="2.08751676"
                        z3="-0.30919396"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.74408858"
                        y3="0.10019399"
                        z3="-1.01185389"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.64055347"
                        y3="-1.7227978"
                        z3="-2.34130173"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.75373735"
                        y3="-1.07308188"
                        z3="0.28258797"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="3.20021464"
                        y3="-0.64231293"
                        z3="1.29741485"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="3.63550459"
                        y3="1.7752258"
                        z3="-2.6752307"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.31304406"
                        y3="-3.20637264"
                        z3="-2.78373268"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.02722643"
                        y3="-3.34889362"
                        z3="-0.44785695"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="2.6412537"
                        y3="-3.61857859"
                        z3="0.8578419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a39 a20" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S4">
                  <atomArray count="19 7 7 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">447.0703999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.7Li.2S/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;;;;;;/h1,3-7,22H;;;;;;;;;/rC19H7Li7N3S4/c20-31-15-8-2-1-7-4-6-27-16-10(7)11(8)13-12-9(18(30)29-17(13)28-16)3-5-19(14(12)15)25(31)26(19)24(33(25,26)22)32(26,21)23-31/h1-6,29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,33,28;34;35;36;37;38;39;40;30;31/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;/rA:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HSSHSLi4Li3Li2LiLiLi5Li/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;;;s12;s16;s20s31s33;s30s31;s30s33;s33;s31;s20s30s31s34s35;s30;/rC:-1.7057,-2.2819,-.2973;-2.7891,-1.578,-.0373;-.4142,-1.762,-.4913;-2.6546,-.2358,.0739;-.2442,-.3762,-.3457;-1.3815,.4022,-.0512;-3.761,.4709,.3132;-1.2744,1.797,.1163;-3.6427,1.7973,.4492;-2.4649,2.5047,.3738;1.0361,.2036,-.4838;1.1186,1.6076,-.2617;.0188,2.3725,.0181;.6667,-2.6043,-.8171;1.9714,-2.0431,-1.0508;2.1357,-.6323,-.8361;.1335,3.4388,.1693;-2.4588,3.5785,.5071;-4.5686,2.3318,.6385;3.0606,-2.8754,-1.4772;.4512,-4.0052,-.9;-1.8401,-3.6402,-.3851;-.8591,-4.5389,-.6465;2.763,-4.2499,-1.5543;1.5357,-4.8314,-1.2485;3.5429,-4.9366,-1.8809;1.39,-5.9017,-1.3074;-1.2451,-6.1787,-.6687;-2.7677,-4.0132,-.2257;4.4641,-2.5109,1.7282;6.764,-2.1898,-1.5103;2.0871,2.0875,-.3092;3.7441,.1002,-1.0119;4.6406,-1.7228,-2.3413;5.7537,-1.0731,.2826;3.2002,-.6423,1.2974;3.6355,1.7752,-2.6752;8.313,-3.2064,-2.7837;5.0272,-3.3489,-.4479;2.6413,-3.6186,.8578;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,4,1,23,20,37,40,38,36,35,34,39,7,2,22,28,33,30,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.3,25.4,26.5,27.2,28.2,30.1</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 4 7</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="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">2.29630432</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.05829322</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.85074625</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.15275197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.02299591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.83736958</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   992 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-10-13T17:15:46.014</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2538.375143340</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7056878"
                        y3="-2.28190874"
                        z3="-0.29727496"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.78905068"
                        y3="-1.57799582"
                        z3="-0.03733"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.41424095"
                        y3="-1.7620358"
                        z3="-0.49127795"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.6546277"
                        y3="-0.23582797"
                        z3="0.07394999"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.24421297"
                        y3="-0.37619496"
                        z3="-0.34573596"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38149184"
                        y3="0.40223595"
                        z3="-0.05118199"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.76099457"
                        y3="0.47088895"
                        z3="0.31322097"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27438685"
                        y3="1.7969838"
                        z3="0.11626899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.64273759"
                        y3="1.79732679"
                        z3="0.44924695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46487972"
                        y3="2.50466171"
                        z3="0.37383596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.03606988"
                        y3="0.20359098"
                        z3="-0.48376295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.11860487"
                        y3="1.60759482"
                        z3="-0.26167697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.018795"
                        y3="2.37251973"
                        z3="0.018052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.66674292"
                        y3="-2.60431371"
                        z3="-0.81706091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.97141678"
                        y3="-2.04314477"
                        z3="-1.05081388"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.13571176"
                        y3="-0.63231593"
                        z3="-0.8360639"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13350499"
                        y3="3.43878961"
                        z3="0.16928998"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.45878572"
                        y3="3.57854959"
                        z3="0.50711094"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.56862248"
                        y3="2.33175374"
                        z3="0.63850693"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.06056965"
                        y3="-2.87542267"
                        z3="-1.47716683"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.45122995"
                        y3="-4.00517055"
                        z3="-0.9000149"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.84006879"
                        y3="-3.64016259"
                        z3="-0.38507795"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8591009"
                        y3="-4.53885948"
                        z3="-0.64646593"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.76302169"
                        y3="-4.24988052"
                        z3="-1.55429782"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.53567882"
                        y3="-4.83137345"
                        z3="-1.24854186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5428726"
                        y3="-4.93655444"
                        z3="-1.88086079"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38999584"
                        y3="-5.90172433"
                        z3="-1.30742485"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-1.24509086"
                        y3="-6.1786573"
                        z3="-0.66873992"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.76768669"
                        y3="-4.01323555"
                        z3="-0.22571197"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.4641035"
                        y3="-2.51090872"
                        z3="1.7281638"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.76404523"
                        y3="-2.18978075"
                        z3="-1.51033083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.08713376"
                        y3="2.08751677"
                        z3="-0.30919397"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.74408857"
                        y3="0.10019399"
                        z3="-1.01185388"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.64055348"
                        y3="-1.72279781"
                        z3="-2.34130174"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.75373735"
                        y3="-1.07308188"
                        z3="0.28258797"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="3.20021463"
                        y3="-0.64231293"
                        z3="1.29741485"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="3.63550459"
                        y3="1.7752258"
                        z3="-2.6752307"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="8.31304406"
                        y3="-3.20637264"
                        z3="-2.78373268"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.02722643"
                        y3="-3.34889362"
                        z3="-0.44785695"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="2.6412537"
                        y3="-3.61857859"
                        z3="0.8578419"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a33" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a39 a20" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S4">
                  <atomArray count="19 7 7 3 4" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">447.0703999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.7Li.2S/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;;;;;;/h1,3-7,22H;;;;;;;;;/rC19H7Li7N3S4/c20-31-15-8-2-1-7-4-6-27-16-10(7)11(8)13-12-9(18(30)29-17(13)28-16)3-5-19(14(12)15)25(31)26(19)24(33(25,26)22)32(26,21)23-31/h1-6,29H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,33,28;34;35;36;37;38;39;40;30;31/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;/rA:40nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HSSHSLi4Li3Li2LiLiLi5Li/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;;;s12;s16;s20s31s33;s30s31;s30s33;s33;s31;s20s30s31s34s35;s30;/rC:-1.7057,-2.2819,-.2973;-2.7891,-1.578,-.0373;-.4142,-1.762,-.4913;-2.6546,-.2358,.0739;-.2442,-.3762,-.3457;-1.3815,.4022,-.0512;-3.761,.4709,.3132;-1.2744,1.797,.1163;-3.6427,1.7973,.4492;-2.4649,2.5047,.3738;1.0361,.2036,-.4838;1.1186,1.6076,-.2617;.0188,2.3725,.0181;.6667,-2.6043,-.8171;1.9714,-2.0431,-1.0508;2.1357,-.6323,-.8361;.1335,3.4388,.1693;-2.4588,3.5785,.5071;-4.5686,2.3318,.6385;3.0606,-2.8754,-1.4772;.4512,-4.0052,-.9;-1.8401,-3.6402,-.3851;-.8591,-4.5389,-.6465;2.763,-4.2499,-1.5543;1.5357,-4.8314,-1.2485;3.5429,-4.9366,-1.8809;1.39,-5.9017,-1.3074;-1.2451,-6.1787,-.6687;-2.7677,-4.0132,-.2257;4.4641,-2.5109,1.7282;6.764,-2.1898,-1.5103;2.0871,2.0875,-.3092;3.7441,.1002,-1.0119;4.6406,-1.7228,-2.3413;5.7537,-1.0731,.2826;3.2002,-.6423,1.2974;3.6355,1.7752,-2.6752;8.313,-3.2064,-2.7837;5.0272,-3.3489,-.4479;2.6413,-3.6186,.8578;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,4,1,23,20,37,40,38,36,35,34,39,7,2,22,28,33,30,31/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.3,25.4,26.5,27.2,28.2,30.1</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">1180</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">114</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1180</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">114</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">1557</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">4786.41</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">1423.68</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3328.34</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.073614</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.070276</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.003338</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2538.3751433403627</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2538.3861313861</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2215556827</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2325437284</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 34-40</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.80455129</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">227.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-227.000000</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">488.674696 -477.565737 11.108959 -686.220072 693.104989 6.884918 -190.082894 183.622745 -6.460149</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">37.0559</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-132.141705</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">165.187429</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">8772.169963 -8866.860781 -94.690818 6788.019663 -6967.098543 -179.078880 895.364295 -1018.019711 -122.655416 -2451.781239 2427.619591 -24.161648 -1154.269820 1072.853657 -81.416163 1017.144788 -1011.193024 5.951765</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">1-114</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">1-113</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
