<?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">7,18-21,27</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">22-26</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">28-29</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="-1.76214516"
                        y3="-2.94932139"
                        z3="-0.63813091"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.91845417"
                        y3="-2.35194871"
                        z3="-0.58700489"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.52253256"
                        y3="-2.33108424"
                        z3="-0.32839995"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.91956832"
                        y3="-1.05805205"
                        z3="-0.2204077"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52328183"
                        y3="-0.97334367"
                        z3="0.04321612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77404865"
                        y3="-0.33300825"
                        z3="0.09021104"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.76350496"
                        y3="-3.99352493"
                        z3="-0.9335961"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.11831833"
                        y3="-0.43391473"
                        z3="-0.15274914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90058272"
                        y3="1.03105429"
                        z3="0.45283035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3158569"
                        y3="0.87049791"
                        z3="0.19701287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14798802"
                        y3="1.60802707"
                        z3="0.50641241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.67798879"
                        y3="-0.27613141"
                        z3="0.37500246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.53959464"
                        y3="1.16291061"
                        z3="0.59061393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.68230781"
                        y3="1.75313353"
                        z3="0.65593383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.68930166"
                        y3="-3.03216677"
                        z3="-0.36306045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.83689271"
                        y3="-2.40340695"
                        z3="0.03641626"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.84883423"
                        y3="-1.05023932"
                        z3="0.43418064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7097454"
                        y3="-4.07394975"
                        z3="-0.65585712"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76500937"
                        y3="-2.95831767"
                        z3="0.06784148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74598033"
                        y3="2.82390011"
                        z3="0.79724441"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.26363832"
                        y3="2.64926837"
                        z3="0.77274009"/>
                  <atom elementType="S"
                        id="a22"
                        x3="1.89370423"
                        y3="2.29781769"
                        z3="0.71007863"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.37424423"
                        y3="-0.50481616"
                        z3="1.15609042"/>
                  <atom elementType="S"
                        id="a24"
                        x3="4.80898096"
                        y3="-1.02232147"
                        z3="-0.28636482"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.80815501"
                        y3="2.16666407"
                        z3="-1.16651368"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-5.86771587"
                        y3="1.50730788"
                        z3="0.22622071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.93823461"
                        y3="-0.98278365"
                        z3="-0.38474895"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="3.17081567"
                        y3="-0.137665"
                        z3="-1.85654868"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="4.80195397"
                        y3="1.39604804"
                        z3="-0.07560483"/>
               </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 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 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a28 a24" order="S"/>
                  <bond atomRefs2="a29 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S5">
                  <atomArray count="14 6 2 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.3701999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S5.2Li/c17-10-4-7-3-9(21-19)13-8(20-18)2-1-6-5-15-14(16-10)12(7)11(6)13;;/h1-5,16H;;/rC14H6Li2N2S5/c19-10-4-7-3-9-13-8(20-22-15-23(16-22)21-9)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:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;28;29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1,19.1;;/rA:29nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22;s10;s8;s24s25;s24s25;/rC:-1.7621,-2.9493,-.6381;-2.9185,-2.3519,-.587;-.5225,-2.3311,-.3284;-2.9196,-1.0581,-.2204;-.5233,-.9733,.0432;-1.774,-.333,.0902;-1.7635,-3.9935,-.9336;-4.1183,-.4339,-.1527;-1.9006,1.0311,.4528;-4.3159,.8705,.197;-3.148,1.608,.5064;.678,-.2761,.375;.5396,1.1629,.5906;-.6823,1.7531,.6559;.6893,-3.0322,-.3631;1.8369,-2.4034,.0364;1.8488,-1.0502,.4342;.7097,-4.0739,-.6559;2.765,-2.9583,.0678;-.746,2.8239,.7972;-3.2636,2.6493,.7727;1.8937,2.2978,.7101;3.3742,-.5048,1.1561;4.809,-1.0223,-.2864;2.8082,2.1667,-1.1665;-5.8677,1.5073,.2262;-4.9382,-.9828,-.3847;3.1708,-.1377,-1.8565;4.802,1.396,-.0756;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,2,8,26,23,22,24,25/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,22.3,23.3</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 5 2</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="231" startLine="231">
                     <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="975" startLine="975">
                     <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="-1.76214516"
                                 y3="-2.94932139"
                                 z3="-0.63813091"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.91845417"
                                 y3="-2.35194871"
                                 z3="-0.58700489"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.52253256"
                                 y3="-2.33108424"
                                 z3="-0.32839995"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.91956832"
                                 y3="-1.05805205"
                                 z3="-0.2204077"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.52328183"
                                 y3="-0.97334367"
                                 z3="0.04321612"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.77404865"
                                 y3="-0.33300824"
                                 z3="0.09021104"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.76350496"
                                 y3="-3.99352493"
                                 z3="-0.9335961"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.11831833"
                                 y3="-0.43391473"
                                 z3="-0.15274914"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.90058272"
                                 y3="1.03105429"
                                 z3="0.45283035"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3158569"
                                 y3="0.87049791"
                                 z3="0.19701287"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.14798802"
                                 y3="1.60802707"
                                 z3="0.50641241"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.67798879"
                                 y3="-0.27613141"
                                 z3="0.37500246"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.53959464"
                                 y3="1.16291061"
                                 z3="0.59061393"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.68230781"
                                 y3="1.75313353"
                                 z3="0.65593383"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.68930166"
                                 y3="-3.03216677"
                                 z3="-0.36306045"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.83689271"
                                 y3="-2.40340695"
                                 z3="0.03641626"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.84883423"
                                 y3="-1.05023932"
                                 z3="0.43418064"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7097454"
                                 y3="-4.07394975"
                                 z3="-0.65585712"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.76500937"
                                 y3="-2.95831767"
                                 z3="0.06784148"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.74598033"
                                 y3="2.82390011"
                                 z3="0.7972444"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.26363832"
                                 y3="2.64926837"
                                 z3="0.77274009"/>
                           <atom elementType="S"
                                 id="a22"
                                 x3="1.89370423"
                                 y3="2.29781769"
                                 z3="0.71007863"/>
                           <atom elementType="S"
                                 id="a23"
                                 x3="3.37424423"
                                 y3="-0.50481616"
                                 z3="1.15609041"/>
                           <atom elementType="S"
                                 id="a24"
                                 x3="4.80898096"
                                 y3="-1.02232147"
                                 z3="-0.28636482"/>
                           <atom elementType="S"
                                 id="a25"
                                 x3="2.80815501"
                                 y3="2.16666407"
                                 z3="-1.16651368"/>
                           <atom elementType="S"
                                 id="a26"
                                 x3="-5.86771587"
                                 y3="1.50730788"
                                 z3="0.22622071"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.93823461"
                                 y3="-0.98278365"
                                 z3="-0.38474895"/>
                           <atom elementType="Li"
                                 id="a28"
                                 x3="3.17081567"
                                 y3="-0.137665"
                                 z3="-1.85654868"/>
                           <atom elementType="Li"
                                 id="a29"
                                 x3="4.80195397"
                                 y3="1.39604804"
                                 z3="-0.07560484"/>
                        </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 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 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a14" 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 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a28 a25" order="S"/>
                           <bond atomRefs2="a28 a24" order="S"/>
                           <bond atomRefs2="a29 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li2N2S5">
                           <atomArray count="14 6 2 2 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.3701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S5.2Li/c17-10-4-7-3-9(21-19)13-8(20-18)2-1-6-5-15-14(16-10)12(7)11(6)13;;/h1-5,16H;;/rC14H6Li2N2S5/c19-10-4-7-3-9-13-8(20-22-15-23(16-22)21-9)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:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;28;29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1,19.1;;/rA:29nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22;s10;s8;s24s25;s24s25;/rC:-1.7621,-2.9493,-.6381;-2.9185,-2.3519,-.587;-.5225,-2.3311,-.3284;-2.9196,-1.0581,-.2204;-.5233,-.9733,.0432;-1.774,-.333,.0902;-1.7635,-3.9935,-.9336;-4.1183,-.4339,-.1527;-1.9006,1.0311,.4528;-4.3159,.8705,.197;-3.148,1.608,.5064;.678,-.2761,.375;.5396,1.1629,.5906;-.6823,1.7531,.6559;.6893,-3.0322,-.3631;1.8369,-2.4034,.0364;1.8488,-1.0502,.4342;.7097,-4.0739,-.6559;2.765,-2.9583,.0678;-.746,2.8239,.7972;-3.2636,2.6493,.7727;1.8937,2.2978,.7101;3.3742,-.5048,1.1561;4.809,-1.0223,-.2864;2.8082,2.1667,-1.1665;-5.8677,1.5073,.2262;-4.9382,-.9828,-.3847;3.1708,-.1377,-1.8565;4.802,1.396,-.0756;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,2,8,26,23,22,24,25/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,22.3,23.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.15497744</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04907084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.09237347</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07924913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00961121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.09858457</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   598 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">0.15497744</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.04907084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.09237347</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.07924913</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00961121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.09858457</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">2026-02-03T07:30:08.823</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2649.156760656</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.17836601034</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-08-06T16:28:52.914</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.76214516"
                        y3="-2.94932139"
                        z3="-0.63813091"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.91845417"
                        y3="-2.35194871"
                        z3="-0.58700489"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.52253256"
                        y3="-2.33108424"
                        z3="-0.32839995"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.91956832"
                        y3="-1.05805205"
                        z3="-0.2204077"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52328183"
                        y3="-0.97334367"
                        z3="0.04321612"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77404865"
                        y3="-0.33300824"
                        z3="0.09021104"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.76350496"
                        y3="-3.99352493"
                        z3="-0.9335961"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.11831833"
                        y3="-0.43391473"
                        z3="-0.15274914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90058272"
                        y3="1.03105429"
                        z3="0.45283035"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3158569"
                        y3="0.87049791"
                        z3="0.19701287"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14798802"
                        y3="1.60802707"
                        z3="0.50641241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.67798879"
                        y3="-0.27613141"
                        z3="0.37500246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.53959464"
                        y3="1.16291061"
                        z3="0.59061393"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.68230781"
                        y3="1.75313353"
                        z3="0.65593383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.68930166"
                        y3="-3.03216677"
                        z3="-0.36306045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.83689271"
                        y3="-2.40340695"
                        z3="0.03641626"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.84883423"
                        y3="-1.05023932"
                        z3="0.43418064"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7097454"
                        y3="-4.07394975"
                        z3="-0.65585712"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76500937"
                        y3="-2.95831767"
                        z3="0.06784148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.74598033"
                        y3="2.82390011"
                        z3="0.7972444"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.26363832"
                        y3="2.64926837"
                        z3="0.77274009"/>
                  <atom elementType="S"
                        id="a22"
                        x3="1.89370423"
                        y3="2.29781769"
                        z3="0.71007863"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.37424423"
                        y3="-0.50481616"
                        z3="1.15609041"/>
                  <atom elementType="S"
                        id="a24"
                        x3="4.80898096"
                        y3="-1.02232147"
                        z3="-0.28636482"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.80815501"
                        y3="2.16666407"
                        z3="-1.16651368"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-5.86771587"
                        y3="1.50730788"
                        z3="0.22622071"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.93823461"
                        y3="-0.98278365"
                        z3="-0.38474895"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="3.17081567"
                        y3="-0.137665"
                        z3="-1.85654868"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="4.80195397"
                        y3="1.39604804"
                        z3="-0.07560484"/>
               </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 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 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a14" 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 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a28 a24" order="S"/>
                  <bond atomRefs2="a29 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S5">
                  <atomArray count="14 6 2 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.3701999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S5.2Li/c17-10-4-7-3-9(21-19)13-8(20-18)2-1-6-5-15-14(16-10)12(7)11(6)13;;/h1-5,16H;;/rC14H6Li2N2S5/c19-10-4-7-3-9-13-8(20-22-15-23(16-22)21-9)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:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;28;29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1,19.1;;/rA:29nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s23;s22;s10;s8;s24s25;s24s25;/rC:-1.7621,-2.9493,-.6381;-2.9185,-2.3519,-.587;-.5225,-2.3311,-.3284;-2.9196,-1.0581,-.2204;-.5233,-.9733,.0432;-1.774,-.333,.0902;-1.7635,-3.9935,-.9336;-4.1183,-.4339,-.1527;-1.9006,1.0311,.4528;-4.3159,.8705,.197;-3.148,1.608,.5064;.678,-.2761,.375;.5396,1.1629,.5906;-.6823,1.7531,.6559;.6893,-3.0322,-.3631;1.8369,-2.4034,.0364;1.8488,-1.0502,.4342;.7097,-4.0739,-.6559;2.765,-2.9583,.0678;-.746,2.8239,.7972;-3.2636,2.6493,.7727;1.8937,2.2978,.7101;3.3742,-.5048,1.1561;4.809,-1.0223,-.2864;2.8082,2.1667,-1.1665;-5.8677,1.5073,.2262;-4.9382,-.9828,-.3847;3.1708,-.1377,-1.8565;4.802,1.396,-.0756;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,2,8,26,23,22,24,25/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,22.3,23.3</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">360</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">95</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">360</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">95</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">1146</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">511</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">5303.60</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">1139.21</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2594.21</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.024176</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.023725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000451</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2649.1567606558906</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2649.1573869194</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0742964109</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0749226745</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 7,18-21,27 22-26 28,29</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">190.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-190.000000</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">15.057335 -10.334435 4.722899 1.826130 -4.238822 -2.412692 18.731069 -20.492620 -1.761552</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">14.2042</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-127.475569</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">53.262476</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6952.480227 -7100.338650 -147.858422 2027.276056 -2145.382175 -118.106120 295.923313 -412.385479 -116.462166 -240.277365 262.850057 22.572692 -67.055082 60.090105 -6.964977 168.680612 -160.001790 8.678823</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">0.129282030514</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.19798132003999996</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.61328</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.19892590194399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2649.0274786254863</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">1-95</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">1-95</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
