<?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">1,3-6,9-17</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">2,8</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">7,18-21,25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">22-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">26-28</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</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">pbeh-3c</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-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">4s2p1d 4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.78433609"
                        y3="-3.14055798"
                        z3="0.25134876"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.02383551"
                        y3="-2.60905787"
                        z3="0.18109703"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.39338031"
                        y3="-2.39914349"
                        z3="0.19746503"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.11117523"
                        y3="-1.29248901"
                        z3="0.05954606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.31529998"
                        y3="-0.97660317"
                        z3="0.08620283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98859933"
                        y3="-0.43245534"
                        z3="0.02008659"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.72670041"
                        y3="-4.21892251"
                        z3="0.34717105"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.34782817"
                        y3="-0.72909415"
                        z3="-0.0327572"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1955101"
                        y3="0.95755689"
                        z3="-0.08974143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.60622346"
                        y3="0.62271887"
                        z3="-0.17222819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51740286"
                        y3="1.4633337"
                        z3="-0.19801406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48027442"
                        y3="-0.14635303"
                        z3="0.04341695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23788246"
                        y3="1.27774049"
                        z3="0.07945918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05571568"
                        y3="1.76620455"
                        z3="-0.03523301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.66977107"
                        y3="-3.00126515"
                        z3="0.24315794"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.78933959"
                        y3="-2.21686424"
                        z3="0.1122297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75572277"
                        y3="-0.81939557"
                        z3="-0.02725267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.75884462"
                        y3="-4.07574317"
                        z3="0.34469854"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75990555"
                        y3="-2.69633439"
                        z3="0.08847099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.19289774"
                        y3="2.84116294"
                        z3="-0.03554112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67997538"
                        y3="2.52814819"
                        z3="-0.29329884"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.44331932"
                        y3="2.54402867"
                        z3="0.37365993"/>
                  <atom elementType="S"
                        id="a23"
                        x3="4.33782196"
                        y3="-0.11095485"
                        z3="-0.40407743"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.24713529"
                        y3="1.08397876"
                        z3="-0.2914371"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.15738723"
                        y3="-1.33156374"
                        z3="-0.01011053"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.7934266"
                        y3="1.92589498"
                        z3="-1.46142822"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.19537488"
                        y3="1.3587756"
                        z3="1.43495717"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="-3.45747294"
                        y3="-3.97017116"
                        z3="0.24260298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S3">
                  <atomArray count="14 6 3 2 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1811999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S3.3Li/c17-8-2-1-6-5-15-14-12-7(4-10(19)16-14)3-9(18)13(8)11(6)12;;;/h1-5,16H;;;/q-1;;;+1/rC14H6Li3N2S3/c15-19-5-6-1-2-8-13-9(22-16-21(8)17-22)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:28nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3S1HLi2Li2Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;s2;/rC:-.7843,-3.1406,.2513;-2.0238,-2.6091,.1811;.3934,-2.3991,.1975;-2.1112,-1.2925,.0595;.3153,-.9766,.0862;-.9886,-.4325,.0201;-.7267,-4.2189,.3472;-3.3478,-.7291,-.0328;-1.1955,.9576,-.0897;-3.6062,.6227,-.1722;-2.5174,1.4633,-.198;1.4803,-.1464,.0434;1.2379,1.2777,.0795;-.0557,1.7662,-.0352;1.6698,-3.0013,.2432;2.7893,-2.2169,.1122;2.7557,-.8194,-.0273;1.7588,-4.0757,.3447;3.7599,-2.6963,.0885;-.1929,2.8412,-.0355;-2.68,2.5281,-.2933;2.4433,2.544,.3737;4.3378,-.111,-.4041;-5.2471,1.084,-.2914;-4.1574,-1.3316,-.0101;3.7934,1.9259,-1.4614;4.1954,1.3588,1.435;-3.4575,-3.9702,.2426;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,26,27,8,2,24,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,21.3,22.3</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">14 2 6 3 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="230" startLine="230">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1033" startLine="1033">
                     <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">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.78433609"
                                 y3="-3.14055798"
                                 z3="0.25134876"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.02383551"
                                 y3="-2.60905787"
                                 z3="0.18109703"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.39338031"
                                 y3="-2.39914349"
                                 z3="0.19746503"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.11117523"
                                 y3="-1.29248901"
                                 z3="0.05954607"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.31529998"
                                 y3="-0.97660317"
                                 z3="0.08620283"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.98859933"
                                 y3="-0.43245534"
                                 z3="0.02008659"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.72670041"
                                 y3="-4.21892251"
                                 z3="0.34717105"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.34782817"
                                 y3="-0.72909414"
                                 z3="-0.0327572"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1955101"
                                 y3="0.95755689"
                                 z3="-0.08974142"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.60622346"
                                 y3="0.62271887"
                                 z3="-0.17222818"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.51740286"
                                 y3="1.4633337"
                                 z3="-0.19801406"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.48027442"
                                 y3="-0.14635303"
                                 z3="0.04341695"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.23788246"
                                 y3="1.27774049"
                                 z3="0.07945918"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.05571568"
                                 y3="1.76620455"
                                 z3="-0.03523301"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.66977107"
                                 y3="-3.00126515"
                                 z3="0.24315794"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.78933959"
                                 y3="-2.21686424"
                                 z3="0.1122297"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.75572277"
                                 y3="-0.81939556"
                                 z3="-0.02725267"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.75884462"
                                 y3="-4.07574317"
                                 z3="0.34469854"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.75990555"
                                 y3="-2.69633439"
                                 z3="0.08847099"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.19289774"
                                 y3="2.84116294"
                                 z3="-0.03554112"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.67997538"
                                 y3="2.52814819"
                                 z3="-0.29329884"/>
                           <atom elementType="S"
                                 id="a22"
                                 x3="2.44331932"
                                 y3="2.54402867"
                                 z3="0.37365993"/>
                           <atom elementType="S"
                                 id="a23"
                                 x3="4.33782196"
                                 y3="-0.11095485"
                                 z3="-0.40407743"/>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-5.24713529"
                                 y3="1.08397876"
                                 z3="-0.29143709"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.15738722"
                                 y3="-1.33156374"
                                 z3="-0.01011052"/>
                           <atom elementType="Li"
                                 id="a26"
                                 x3="3.7934266"
                                 y3="1.92589498"
                                 z3="-1.46142822"/>
                           <atom elementType="Li"
                                 id="a27"
                                 x3="4.19537488"
                                 y3="1.3587756"
                                 z3="1.43495717"/>
                           <atom elementType="Li"
                                 id="a28"
                                 x3="-3.45747294"
                                 y3="-3.97017116"
                                 z3="0.24260298"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li3N2S3">
                           <atomArray count="14 6 3 2 3" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.1811999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S3.3Li/c17-8-2-1-6-5-15-14-12-7(4-10(19)16-14)3-9(18)13(8)11(6)12;;;/h1-5,16H;;;/q-1;;;+1/rC14H6Li3N2S3/c15-19-5-6-1-2-8-13-9(22-16-21(8)17-22)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:28nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3S1HLi2Li2Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;s2;/rC:-.7843,-3.1406,.2513;-2.0238,-2.6091,.1811;.3934,-2.3991,.1975;-2.1112,-1.2925,.0595;.3153,-.9766,.0862;-.9886,-.4325,.0201;-.7267,-4.2189,.3472;-3.3478,-.7291,-.0328;-1.1955,.9576,-.0897;-3.6062,.6227,-.1722;-2.5174,1.4633,-.198;1.4803,-.1464,.0434;1.2379,1.2777,.0795;-.0557,1.7662,-.0352;1.6698,-3.0013,.2432;2.7893,-2.2169,.1122;2.7557,-.8194,-.0273;1.7588,-4.0757,.3447;3.7599,-2.6963,.0885;-.1929,2.8412,-.0355;-2.68,2.5281,-.2933;2.4433,2.544,.3737;4.3378,-.111,-.4041;-5.2471,1.084,-.2914;-4.1574,-1.3316,-.0101;3.7934,1.9259,-1.4614;4.1954,1.3588,1.435;-3.4575,-3.9702,.2426;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,26,27,8,2,24,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,21.3,22.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02533909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.27168452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00328034</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.06344702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.30669225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00470851</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   520 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.02533909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.27168452</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00328034</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.06344702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.30669225</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00470851</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-03T09:04:16.589</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1861.218438913</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.17333839698</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-08-05T20:12:18.198</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.78433609"
                        y3="-3.14055798"
                        z3="0.25134876"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.02383551"
                        y3="-2.60905787"
                        z3="0.18109703"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.39338031"
                        y3="-2.39914349"
                        z3="0.19746503"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.11117523"
                        y3="-1.29248901"
                        z3="0.05954607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.31529998"
                        y3="-0.97660317"
                        z3="0.08620283"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98859933"
                        y3="-0.43245534"
                        z3="0.02008659"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.72670041"
                        y3="-4.21892251"
                        z3="0.34717105"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.34782817"
                        y3="-0.72909414"
                        z3="-0.0327572"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1955101"
                        y3="0.95755689"
                        z3="-0.08974142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.60622346"
                        y3="0.62271887"
                        z3="-0.17222818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51740286"
                        y3="1.4633337"
                        z3="-0.19801406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48027442"
                        y3="-0.14635303"
                        z3="0.04341695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.23788246"
                        y3="1.27774049"
                        z3="0.07945918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05571568"
                        y3="1.76620455"
                        z3="-0.03523301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.66977107"
                        y3="-3.00126515"
                        z3="0.24315794"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.78933959"
                        y3="-2.21686424"
                        z3="0.1122297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75572277"
                        y3="-0.81939556"
                        z3="-0.02725267"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.75884462"
                        y3="-4.07574317"
                        z3="0.34469854"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75990555"
                        y3="-2.69633439"
                        z3="0.08847099"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.19289774"
                        y3="2.84116294"
                        z3="-0.03554112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67997538"
                        y3="2.52814819"
                        z3="-0.29329884"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.44331932"
                        y3="2.54402867"
                        z3="0.37365993"/>
                  <atom elementType="S"
                        id="a23"
                        x3="4.33782196"
                        y3="-0.11095485"
                        z3="-0.40407743"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.24713529"
                        y3="1.08397876"
                        z3="-0.29143709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.15738722"
                        y3="-1.33156374"
                        z3="-0.01011052"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.7934266"
                        y3="1.92589498"
                        z3="-1.46142822"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.19537488"
                        y3="1.3587756"
                        z3="1.43495717"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="-3.45747294"
                        y3="-3.97017116"
                        z3="0.24260298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S3">
                  <atomArray count="14 6 3 2 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1811999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S3.3Li/c17-8-2-1-6-5-15-14-12-7(4-10(19)16-14)3-9(18)13(8)11(6)12;;;/h1-5,16H;;;/q-1;;;+1/rC14H6Li3N2S3/c15-19-5-6-1-2-8-13-9(22-16-21(8)17-22)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:28nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3S1HLi2Li2Li/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;s2;/rC:-.7843,-3.1406,.2513;-2.0238,-2.6091,.1811;.3934,-2.3991,.1975;-2.1112,-1.2925,.0595;.3153,-.9766,.0862;-.9886,-.4325,.0201;-.7267,-4.2189,.3472;-3.3478,-.7291,-.0328;-1.1955,.9576,-.0897;-3.6062,.6227,-.1722;-2.5174,1.4633,-.198;1.4803,-.1464,.0434;1.2379,1.2777,.0795;-.0557,1.7662,-.0352;1.6698,-3.0013,.2432;2.7893,-2.2169,.1122;2.7557,-.8194,-.0273;1.7588,-4.0757,.3447;3.7599,-2.6963,.0885;-.1929,2.8412,-.0355;-2.68,2.5281,-.2933;2.4433,2.544,.3737;4.3378,-.111,-.4041;-5.2471,1.084,-.2914;-4.1574,-1.3316,-.0101;3.7934,1.9259,-1.4614;4.1954,1.3588,1.435;-3.4575,-3.9702,.2426;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,26,27,8,2,24,23,22/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,21.3,22.3</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">333</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">81</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">333</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">81</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">1168</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">518</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">4926.61</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">1077.17</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2316.76</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.026767</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.026152</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000615</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1861.2184389132494</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1861.2204982974</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1633473904</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1654067745</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">1,3-6,9-17 2,8 7,18-21,25 22-24 26-28</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81916505</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">161.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-161.000000</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">-10.214971 13.357595 3.142624 -49.377452 43.596675 -5.780778 0.758070 -0.049334 0.708736</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">16.8209</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-84.571835</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">138.678007</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">5042.755604 -5143.792994 -101.037390 1939.991899 -1995.979756 -55.987857 75.608372 -172.298631 -96.690259 105.741468 -30.033602 75.707866 73.033916 -75.416832 -2.382916 -66.865030 59.404240 -7.460790</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.128303169428</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.190740795042</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.55815</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.191685376946</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1861.090135743572</scalar>
                  </list>
               </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">1-81</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">1-80</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
