<?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">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">22-23</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>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">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>
                  </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 li s</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 3s2p 4s3p1d</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90840091"
                        y3="-2.52303292"
                        z3="0.03902877"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.98880852"
                        y3="-1.78043534"
                        z3="0.06300096"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58742248"
                        y3="-2.02142165"
                        z3="0.00349595"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.81871263"
                        y3="-0.44522658"
                        z3="0.04701652"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.42455057"
                        y3="-0.62188211"
                        z3="-0.02290015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.57397169"
                        y3="0.18062102"
                        z3="-0.0056982"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.06633252"
                        y3="-3.59793963"
                        z3="0.05152652"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.9257102"
                        y3="0.33312859"
                        z3="0.08240011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47028499"
                        y3="1.59711102"
                        z3="-0.03160542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.90289038"
                        y3="1.69655655"
                        z3="0.0612416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.66981363"
                        y3="2.32641419"
                        z3="0.00653127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85855022"
                        y3="-0.02405433"
                        z3="-0.05657194"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99973649"
                        y3="1.42462761"
                        z3="-0.09285383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.16727348"
                        y3="2.16563562"
                        z3="-0.08308036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.56937922"
                        y3="-2.82232396"
                        z3="0.00196927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81541981"
                        y3="-2.22555613"
                        z3="-0.01930636"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.02929217"
                        y3="-0.82309847"
                        z3="-0.05182025"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46964452"
                        y3="-3.90274842"
                        z3="0.02179045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67516617"
                        y3="-2.89091967"
                        z3="-0.01281366"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1276719"
                        y3="3.25341533"
                        z3="-0.10824367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.64349031"
                        y3="3.4082171"
                        z3="0.00684886"/>
                  <atom elementType="Li"
                        id="a22"
                        x3="3.04854813"
                        y3="0.99655998"
                        z3="-0.1169175"/>
                  <atom elementType="Li"
                        id="a23"
                        x3="-5.26535271"
                        y3="3.85933031"
                        z3="-1.76994213"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.42521967"
                        y3="2.50758161"
                        z3="0.14021357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82590801"
                        y3="-0.12869141"
                        z3="0.11819645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" 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 a13" order="S"/>
                  <bond atomRefs2="a12 a17" 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 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S">
                  <atomArray count="14 6 2 2 1" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.11019999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S.2Li/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;/h1,3,5-7,16H;;/q-1;;+1/rC14H6Li2N2S/c15-19-10-4-7-3-9-13-8(16-9)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,24;22;23/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17-1;;/rA:25nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHLi2LiSH/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13s17;;s10s23;s8;/rC:-1.9084,-2.523,.039;-2.9888,-1.7804,.063;-.5874,-2.0214,.0035;-2.8187,-.4452,.047;-.4246,-.6219,-.0229;-1.574,.1806,-.0057;-2.0663,-3.5979,.0515;-3.9257,.3331,.0824;-1.4703,1.5971,-.0316;-3.9029,1.6966,.0612;-2.6698,2.3264,.0065;.8586,-.0241,-.0566;.9997,1.4246,-.0929;-.1673,2.1656,-.0831;.5694,-2.8223,.002;1.8154,-2.2256,-.0193;2.0293,-.8231,-.0518;.4696,-3.9027,.0218;2.6752,-2.8909,-.0128;-.1277,3.2534,-.1082;-2.6435,3.4082,.0068;3.0485,.9966,-.1169;-5.2654,3.8593,-1.7699;-5.4252,2.5076,.1402;-4.8259,-.1287,.1182;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,23,22,2,8,24/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</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 li s</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">14 2 6 2 1</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 16 36</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 9 18</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] [3s2p|7s3p] [4s3p1d|10s7p1d]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="227" startLine="227">
                     <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="1045" startLine="1045">
                     <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="-1.90840091"
                                 y3="-2.52303292"
                                 z3="0.03902877"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.98880852"
                                 y3="-1.78043534"
                                 z3="0.06300096"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.58742248"
                                 y3="-2.02142165"
                                 z3="0.00349594"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.81871263"
                                 y3="-0.44522658"
                                 z3="0.04701652"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.42455057"
                                 y3="-0.62188212"
                                 z3="-0.02290015"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.57397169"
                                 y3="0.18062102"
                                 z3="-0.0056982"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.06633252"
                                 y3="-3.59793963"
                                 z3="0.05152652"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.9257102"
                                 y3="0.3331286"
                                 z3="0.0824001"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.47028499"
                                 y3="1.59711102"
                                 z3="-0.03160542"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.90289038"
                                 y3="1.69655655"
                                 z3="0.0612416"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.66981363"
                                 y3="2.32641418"
                                 z3="0.00653127"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.85855023"
                                 y3="-0.02405432"
                                 z3="-0.05657194"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.99973649"
                                 y3="1.42462761"
                                 z3="-0.09285383"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.16727348"
                                 y3="2.16563562"
                                 z3="-0.08308036"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.56937922"
                                 y3="-2.82232396"
                                 z3="0.00196927"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.81541981"
                                 y3="-2.22555613"
                                 z3="-0.01930636"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.02929217"
                                 y3="-0.82309846"
                                 z3="-0.05182025"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.46964452"
                                 y3="-3.90274842"
                                 z3="0.02179046"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.67516617"
                                 y3="-2.89091967"
                                 z3="-0.01281366"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.1276719"
                                 y3="3.25341533"
                                 z3="-0.10824367"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.64349031"
                                 y3="3.40821711"
                                 z3="0.00684886"/>
                           <atom elementType="Li"
                                 id="a22"
                                 x3="3.04854812"
                                 y3="0.99655997"
                                 z3="-0.1169175"/>
                           <atom elementType="Li"
                                 id="a23"
                                 x3="-5.26535271"
                                 y3="3.85933031"
                                 z3="-1.76994213"/>
                           <atom elementType="S"
                                 id="a24"
                                 x3="-5.42521967"
                                 y3="2.50758161"
                                 z3="0.14021357"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.82590801"
                                 y3="-0.12869141"
                                 z3="0.11819645"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" 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 a13" order="S"/>
                           <bond atomRefs2="a12 a17" 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 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li2N2S">
                           <atomArray count="14 6 2 2 1" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.11019999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S.2Li/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;/h1,3,5-7,16H;;/q-1;;+1/rC14H6Li2N2S/c15-19-10-4-7-3-9-13-8(16-9)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,24;22;23/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17-1;;/rA:25nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHLi2LiSH/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13s17;;s10s23;s8;/rC:-1.9084,-2.523,.039;-2.9888,-1.7804,.063;-.5874,-2.0214,.0035;-2.8187,-.4452,.047;-.4246,-.6219,-.0229;-1.574,.1806,-.0057;-2.0663,-3.5979,.0515;-3.9257,.3331,.0824;-1.4703,1.5971,-.0316;-3.9029,1.6966,.0612;-2.6698,2.3264,.0065;.8586,-.0241,-.0566;.9997,1.4246,-.0929;-.1673,2.1656,-.0831;.5694,-2.8223,.002;1.8154,-2.2256,-.0193;2.0293,-.8231,-.0518;.4696,-3.9027,.0218;2.6752,-2.8909,-.0128;-.1277,3.2534,-.1082;-2.6435,3.4082,.0068;3.0485,.9966,-.1169;-5.2654,3.8593,-1.7699;-5.4252,2.5076,.1402;-4.8259,-.1287,.1182;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,23,22,2,8,24/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</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.07546922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.49136047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06807421</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.05775519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.42002002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05323283</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   358 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">-3.07546922</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.49136047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.06807421</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-3.05775519</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.42002002</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05323283</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">2026-02-03T07:34:03.848</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1058.006675351</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.16792990381999998</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-08-06T15:37:42.793</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90840091"
                        y3="-2.52303292"
                        z3="0.03902877"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.98880852"
                        y3="-1.78043534"
                        z3="0.06300096"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.58742248"
                        y3="-2.02142165"
                        z3="0.00349594"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.81871263"
                        y3="-0.44522658"
                        z3="0.04701652"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.42455057"
                        y3="-0.62188212"
                        z3="-0.02290015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.57397169"
                        y3="0.18062102"
                        z3="-0.0056982"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.06633252"
                        y3="-3.59793963"
                        z3="0.05152652"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.9257102"
                        y3="0.3331286"
                        z3="0.0824001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.47028499"
                        y3="1.59711102"
                        z3="-0.03160542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.90289038"
                        y3="1.69655655"
                        z3="0.0612416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.66981363"
                        y3="2.32641418"
                        z3="0.00653127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85855023"
                        y3="-0.02405432"
                        z3="-0.05657194"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99973649"
                        y3="1.42462761"
                        z3="-0.09285383"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.16727348"
                        y3="2.16563562"
                        z3="-0.08308036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.56937922"
                        y3="-2.82232396"
                        z3="0.00196927"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.81541981"
                        y3="-2.22555613"
                        z3="-0.01930636"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.02929217"
                        y3="-0.82309846"
                        z3="-0.05182025"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46964452"
                        y3="-3.90274842"
                        z3="0.02179046"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.67516617"
                        y3="-2.89091967"
                        z3="-0.01281366"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1276719"
                        y3="3.25341533"
                        z3="-0.10824367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.64349031"
                        y3="3.40821711"
                        z3="0.00684886"/>
                  <atom elementType="Li"
                        id="a22"
                        x3="3.04854812"
                        y3="0.99655997"
                        z3="-0.1169175"/>
                  <atom elementType="Li"
                        id="a23"
                        x3="-5.26535271"
                        y3="3.85933031"
                        z3="-1.76994213"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.42521967"
                        y3="2.50758161"
                        z3="0.14021357"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.82590801"
                        y3="-0.12869141"
                        z3="0.11819645"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" 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 a13" order="S"/>
                  <bond atomRefs2="a12 a17" 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 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S">
                  <atomArray count="14 6 2 2 1" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.11019999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S.2Li/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;/h1,3,5-7,16H;;/q-1;;+1/rC14H6Li2N2S/c15-19-10-4-7-3-9-13-8(16-9)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,24;22;23/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17-1;;/rA:25nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHLi2LiSH/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13s17;;s10s23;s8;/rC:-1.9084,-2.523,.039;-2.9888,-1.7804,.063;-.5874,-2.0214,.0035;-2.8187,-.4452,.047;-.4246,-.6219,-.0229;-1.574,.1806,-.0057;-2.0663,-3.5979,.0515;-3.9257,.3331,.0824;-1.4703,1.5971,-.0316;-3.9029,1.6966,.0612;-2.6698,2.3264,.0065;.8586,-.0241,-.0566;.9997,1.4246,-.0929;-.1673,2.1656,-.0831;.5694,-2.8223,.002;1.8154,-2.2256,-.0193;2.0293,-.8231,-.0518;.4696,-3.9027,.0218;2.6752,-2.8909,-.0128;-.1277,3.2534,-.1082;-2.6435,3.4082,.0068;3.0485,.9966,-.1169;-5.2654,3.8593,-1.7699;-5.4252,2.5076,.1402;-4.8259,-.1287,.1182;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,23,22,2,8,24/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</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">288</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">63</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">288</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">63</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">1056</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">477</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">4744.83</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">926.30</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1897.16</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.031152</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.029834</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001319</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1058.0066753510043</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1058.0090272792</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1008017266</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1031536548</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h li s</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 1.57 2.16</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,9-17 2,8 7,18-21,25 22,23 24</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-126.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-385.277154 381.770987 -3.506167 52.922523 -49.417985 3.504538 -6.707337 3.679003 -3.028333</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">14.7653</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-53.159292</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">90.974349</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3878.243803 -3918.481604 -40.237801 1726.073397 -1770.391537 -44.318140 35.865238 -110.787172 -74.921934 -1205.861198 1174.751039 -31.110159 22.956490 7.147147 30.103636 -64.419760 41.499578 -22.920182</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">0.125092352714</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.182011030026</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.50954</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.18295561193</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1057.881582998286</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">1-63</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">1-63</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
