<?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">1-3,5-17,22-27</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">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,18-21,28-31,34</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">32-33,35-36</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">37-44</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="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90650878"
                        y3="-2.75497269"
                        z3="-1.44338084"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.00248266"
                        y3="-1.88743079"
                        z3="-1.49616483"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.62432993"
                        y3="-2.25787674"
                        z3="-1.07467888"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.95520355"
                        y3="-2.26333374"
                        z3="-1.85729679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.87694767"
                        y3="-0.52461094"
                        z3="-1.15871787"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.49248794"
                        y3="-0.9103479"
                        z3="-0.64567793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61747082"
                        y3="-0.04559999"
                        z3="-0.67102192"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.97041455"
                        y3="0.37183096"
                        z3="-1.19265786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50857483"
                        y3="1.28578585"
                        z3="-0.20091998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.83055757"
                        y3="1.68154781"
                        z3="-0.74230392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6262787"
                        y3="2.13999876"
                        z3="-0.24827797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74870992"
                        y3="-0.45892195"
                        z3="-0.12923799"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80974991"
                        y3="0.8707319"
                        z3="0.37542096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.26097597"
                        y3="1.70885581"
                        z3="0.32589596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.52084694"
                        y3="-3.09400665"
                        z3="-1.13110387"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81383779"
                        y3="-2.57624771"
                        z3="-0.78607691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.87177779"
                        y3="-1.33237985"
                        z3="-0.10537599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.16850698"
                        y3="2.72317569"
                        z3="0.69564192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.53229771"
                        y3="3.15633664"
                        z3="0.11308999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.91812244"
                        y3="0.036937"
                        z3="-1.60215882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.68430747"
                        y3="2.34683673"
                        z3="-0.78058191"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.94499667"
                        y3="-3.36975362"
                        z3="-1.13937687"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.37153296"
                        y3="-4.45852949"
                        z3="-1.50837383"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.03052777"
                        y3="-4.14107753"
                        z3="-1.7432948"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.93639589"
                        y3="-4.95595344"
                        z3="-1.7691618"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.76296269"
                        y3="-4.72315646"
                        z3="-1.46506483"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.51175683"
                        y3="-5.2792544"
                        z3="-1.60349082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64046359"
                        y3="-5.33659739"
                        z3="-1.63769581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40046184"
                        y3="-6.32878428"
                        z3="-1.84457679"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.04941588"
                        y3="-6.00577232"
                        z3="-2.01279777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.01092766"
                        y3="-4.54358748"
                        z3="-1.96720478"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.57084148"
                        y3="-2.6840077"
                        z3="-1.43695584"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-4.26005952"
                        y3="-1.90905878"
                        z3="2.74377469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.7429748"
                        y3="1.22596686"
                        z3="0.78888891"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.20344764"
                        y3="-0.92749089"
                        z3="1.01480188"/>
                  <atom elementType="S"
                        id="a36"
                        x3="-0.11829899"
                        y3="-3.60874959"
                        z3="2.74275069"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.27572552"
                        y3="-0.32962596"
                        z3="-1.02348188"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-0.58617093"
                        y3="-4.4208195"
                        z3="0.71227592"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.79821146"
                        y3="-2.70303169"
                        z3="0.93405689"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="-4.13300053"
                        y3="-1.25376986"
                        z3="0.62710793"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-5.24362441"
                        y3="-3.92251856"
                        z3="2.55072371"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="1.37302984"
                        y3="-1.99725577"
                        z3="2.20900275"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-2.08118876"
                        y3="-2.49995072"
                        z3="2.98046466"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.76528157"
                        y3="-3.09836165"
                        z3="-3.60322859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a5" order="S"/>
                  <bond atomRefs2="a42 a35" order="S"/>
               </bondArray>
               <formula concise="C22H10Li8S4">
                  <atomArray count="22 10 8 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">448.02339999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S2.8Li.2S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)24;;;;;;;;;;/h1-10H;;;;;;;;;;/rC22H10Li8S4/c23-31-26-22-9-1-2-12-5-7-14-18(20(12)22)17-13(10-22)4-3-11-6-8-15-19(16(11)17)21(14)34(28-32(24)27-31)29-33(15,25)30-34/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,35;37;38;39;40;41;42;43;44;33;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;;;;;/rA:44nC3C3C3HCC3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSS3HSS3Li2LiLi2Li2LiLi2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;;s32s35;s36;s32s35;s5s33;s33;s35s36;s33s36;s32;/rC:-1.9065,-2.755,-1.4434;-3.0025,-1.8874,-1.4962;-.6243,-2.2579,-1.0747;-3.9552,-2.2633,-1.8573;-2.8769,-.5246,-1.1587;-.4925,-.9103,-.6457;-1.6175,-.0456,-.671;-3.9704,.3718,-1.1927;-1.5086,1.2858,-.2009;-3.8306,1.6815,-.7423;-2.6263,2.14,-.2483;.7487,-.4589,-.1292;.8097,.8707,.3754;-.261,1.7089,.3259;.5208,-3.094,-1.1311;1.8138,-2.5762,-.7861;1.8718,-1.3324,-.1054;-.1685,2.7232,.6956;-2.5323,3.1563,.1131;-4.9181,.0369,-1.6022;-4.6843,2.3468,-.7806;2.945,-3.3698,-1.1394;.3715,-4.4585,-1.5084;-2.0305,-4.1411,-1.7433;-.9364,-4.956,-1.7692;2.763,-4.7232,-1.4651;1.5118,-5.2793,-1.6035;3.6405,-5.3366,-1.6377;1.4005,-6.3288,-1.8446;-1.0494,-6.0058,-2.0128;-3.0109,-4.5436,-1.9672;4.5708,-2.684,-1.437;-4.2601,-1.9091,2.7438;1.743,1.226,.7889;3.2034,-.9275,1.0148;-.1183,-3.6087,2.7428;4.2757,-.3296,-1.0235;-.5862,-4.4208,.7123;4.7982,-2.703,.9341;-4.133,-1.2538,.6271;-5.2436,-3.9225,2.5507;1.373,-1.9973,2.209;-2.0812,-2.5,2.9805;3.7653,-3.0984,-3.6032;/R:/0/N:10,11,25,24,14,27,13,26,8,2,23,9,1,12,22,15,3,6,16,7,17,5,41,38,44,40,43,42,37,39,33,36,32,35/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.2,28.2,29.2,30.2,31.3,32.3</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="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">22 10 4 8</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[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="251" startLine="251">
                     <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">-0.15585385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.56870302</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.18677232</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.21905952</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.53298366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.24839426</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   680 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-11-27T02:07:20.977</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2497.657609522</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90650878"
                        y3="-2.75497269"
                        z3="-1.44338084"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.00248266"
                        y3="-1.88743079"
                        z3="-1.49616483"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.62432993"
                        y3="-2.25787674"
                        z3="-1.07467888"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.95520355"
                        y3="-2.26333374"
                        z3="-1.85729679"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.87694768"
                        y3="-0.52461094"
                        z3="-1.15871787"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.49248795"
                        y3="-0.9103479"
                        z3="-0.64567793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61747082"
                        y3="-0.0456"
                        z3="-0.67102193"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.97041455"
                        y3="0.37183096"
                        z3="-1.19265786"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50857483"
                        y3="1.28578586"
                        z3="-0.20091998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.83055757"
                        y3="1.68154781"
                        z3="-0.74230392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6262787"
                        y3="2.13999876"
                        z3="-0.24827797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74870991"
                        y3="-0.45892195"
                        z3="-0.12923798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.80974991"
                        y3="0.8707319"
                        z3="0.37542096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.26097597"
                        y3="1.70885581"
                        z3="0.32589596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.52084694"
                        y3="-3.09400665"
                        z3="-1.13110387"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81383779"
                        y3="-2.57624771"
                        z3="-0.78607691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.87177779"
                        y3="-1.33237985"
                        z3="-0.10537599"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.16850698"
                        y3="2.72317569"
                        z3="0.69564192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.53229771"
                        y3="3.15633664"
                        z3="0.11308999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.91812244"
                        y3="0.03693699"
                        z3="-1.60215882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.68430747"
                        y3="2.34683673"
                        z3="-0.78058191"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.94499666"
                        y3="-3.36975362"
                        z3="-1.13937687"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.37153296"
                        y3="-4.45852949"
                        z3="-1.50837383"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.03052777"
                        y3="-4.14107753"
                        z3="-1.7432948"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.93639589"
                        y3="-4.95595344"
                        z3="-1.7691618"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.76296269"
                        y3="-4.72315647"
                        z3="-1.46506483"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.51175683"
                        y3="-5.2792544"
                        z3="-1.60349082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.64046359"
                        y3="-5.33659739"
                        z3="-1.63769582"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.40046184"
                        y3="-6.32878428"
                        z3="-1.84457679"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.04941588"
                        y3="-6.00577232"
                        z3="-2.01279777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.01092766"
                        y3="-4.54358748"
                        z3="-1.96720478"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.57084148"
                        y3="-2.68400769"
                        z3="-1.43695584"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-4.26005952"
                        y3="-1.90905878"
                        z3="2.74377469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.7429748"
                        y3="1.22596686"
                        z3="0.78888891"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.20344764"
                        y3="-0.92749089"
                        z3="1.01480189"/>
                  <atom elementType="S"
                        id="a36"
                        x3="-0.11829898"
                        y3="-3.60874959"
                        z3="2.74275069"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.27572552"
                        y3="-0.32962596"
                        z3="-1.02348189"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-0.58617093"
                        y3="-4.4208195"
                        z3="0.71227592"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="4.79821145"
                        y3="-2.70303169"
                        z3="0.9340569"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="-4.13300053"
                        y3="-1.25376986"
                        z3="0.62710793"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-5.24362441"
                        y3="-3.92251855"
                        z3="2.55072371"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="1.37302984"
                        y3="-1.99725578"
                        z3="2.20900275"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-2.08118877"
                        y3="-2.49995072"
                        z3="2.98046466"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.76528157"
                        y3="-3.09836165"
                        z3="-3.60322859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a5" order="S"/>
                  <bond atomRefs2="a42 a35" order="S"/>
               </bondArray>
               <formula concise="C22H10Li8S4">
                  <atomArray count="22 10 8 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">448.02339999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S2.8Li.2S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)24;;;;;;;;;;/h1-10H;;;;;;;;;;/rC22H10Li8S4/c23-31-26-22-9-1-2-12-5-7-14-18(20(12)22)17-13(10-22)4-3-11-6-8-15-19(16(11)17)21(14)34(28-32(24)27-31)29-33(15,25)30-34/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,35;37;38;39;40;41;42;43;44;33;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;;;;;/rA:44nC3C3C3HCC3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHSS3HSS3Li2LiLi2Li2LiLi2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;;s32s35;s36;s32s35;s5s33;s33;s35s36;s33s36;s32;/rC:-1.9065,-2.755,-1.4434;-3.0025,-1.8874,-1.4962;-.6243,-2.2579,-1.0747;-3.9552,-2.2633,-1.8573;-2.8769,-.5246,-1.1587;-.4925,-.9103,-.6457;-1.6175,-.0456,-.671;-3.9704,.3718,-1.1927;-1.5086,1.2858,-.2009;-3.8306,1.6815,-.7423;-2.6263,2.14,-.2483;.7487,-.4589,-.1292;.8097,.8707,.3754;-.261,1.7089,.3259;.5208,-3.094,-1.1311;1.8138,-2.5762,-.7861;1.8718,-1.3324,-.1054;-.1685,2.7232,.6956;-2.5323,3.1563,.1131;-4.9181,.0369,-1.6022;-4.6843,2.3468,-.7806;2.945,-3.3698,-1.1394;.3715,-4.4585,-1.5084;-2.0305,-4.1411,-1.7433;-.9364,-4.956,-1.7692;2.763,-4.7232,-1.4651;1.5118,-5.2793,-1.6035;3.6405,-5.3366,-1.6377;1.4005,-6.3288,-1.8446;-1.0494,-6.0058,-2.0128;-3.0109,-4.5436,-1.9672;4.5708,-2.684,-1.437;-4.2601,-1.9091,2.7438;1.743,1.226,.7889;3.2034,-.9275,1.0148;-.1183,-3.6087,2.7428;4.2757,-.3296,-1.0235;-.5862,-4.4208,.7123;4.7982,-2.703,.9341;-4.133,-1.2538,.6271;-5.2436,-3.9225,2.5507;1.373,-1.9973,2.209;-2.0812,-2.5,2.9805;3.7653,-3.0984,-3.6032;/R:/0/N:10,11,25,24,14,27,13,26,8,2,23,9,1,12,22,15,3,6,16,7,17,5,41,38,44,40,43,42,37,39,33,36,32,35/E:(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.2,28.2,29.2,30.2,31.3,32.3</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">1224</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">115</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">1224</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">115</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">1510</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">687</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">4561.13</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">1389.71</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3552.09</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.065450</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.063752</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.001697</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2497.6576095222485</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2497.6635582317</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2588289256</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.2647776351</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-44</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.80168832</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">230.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-229.000000</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">-50.383690 57.365770 6.982080 -812.586241 805.731099 -6.855142 -57.130679 49.450318 -7.680361</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">31.6170</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-87.807137</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">120.737094</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6359.183861 -6390.354007 -31.170146 6324.512083 -6412.809871 -88.297788 2066.453172 -2210.406651 -143.953478 -1023.835197 1031.836119 8.000921 -862.636927 841.341980 -21.294947 500.183253 -466.103074 34.080178</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">1-115</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">1-114</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
