<?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">28-30</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="-1.7258663"
                        y3="-2.9596829"
                        z3="-0.44877125"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.91750993"
                        y3="-2.33828567"
                        z3="-0.42836395"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.50980861"
                        y3="-2.33408858"
                        z3="-0.19367886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92726383"
                        y3="-1.03616293"
                        z3="-0.15969889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.50978095"
                        y3="-0.9379029"
                        z3="0.0834004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.75871779"
                        y3="-0.28541293"
                        z3="0.08370277"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.73742724"
                        y3="-4.02090542"
                        z3="-0.67224612"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.12005075"
                        y3="-0.38480233"
                        z3="-0.11757314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87019621"
                        y3="1.10353419"
                        z3="0.31903792"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.29198256"
                        y3="0.96180452"
                        z3="0.13714676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14351203"
                        y3="1.70443835"
                        z3="0.34954904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.69193821"
                        y3="-0.22169857"
                        z3="0.35168343"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5685017"
                        y3="1.20672701"
                        z3="0.40285223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.66438583"
                        y3="1.82008343"
                        z3="0.42387158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72373349"
                        y3="-3.03269068"
                        z3="-0.18839481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.86049245"
                        y3="-2.37846969"
                        z3="0.20222379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.88077536"
                        y3="-1.00190778"
                        z3="0.51090148"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.74877649"
                        y3="-4.08875115"
                        z3="-0.423663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78499025"
                        y3="-2.93505458"
                        z3="0.29971594"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.70833457"
                        y3="2.90138961"
                        z3="0.46002418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.23702815"
                        y3="2.76496051"
                        z3="0.5329615"/>
                  <atom elementType="S"
                        id="a22"
                        x3="1.93829901"
                        y3="2.32240615"
                        z3="0.28834836"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.30870644"
                        y3="-0.41380665"
                        z3="1.37390794"/>
                  <atom elementType="S"
                        id="a24"
                        x3="4.89073112"
                        y3="-0.71726727"
                        z3="0.00792071"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.67454506"
                        y3="1.92682452"
                        z3="-1.6406031"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-5.87958288"
                        y3="1.56541846"
                        z3="0.15908197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96602684"
                        y3="-0.91371237"
                        z3="-0.27788012"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="-4.42492065"
                        y3="-3.56119248"
                        z3="-0.8611179"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="3.05037341"
                        y3="-0.46224244"
                        z3="-1.56157206"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="4.79110571"
                        y3="1.59032023"
                        z3="-0.57980542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" 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 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" 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="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a29 a25" order="S"/>
                  <bond atomRefs2="a29 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S5">
                  <atomArray count="14 6 3 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.3111999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S5.3Li/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;;;/q-1;;;+1/rC14H6Li3N2S5/c15-19-5-6-1-2-8-13-9(22-24-16-23(17-24)21-8)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;29;30;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:30nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLiLi2Li2/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;s2;s24s25;s24s25;/rC:-1.7259,-2.9597,-.4488;-2.9175,-2.3383,-.4284;-.5098,-2.3341,-.1937;-2.9273,-1.0362,-.1597;-.5098,-.9379,.0834;-1.7587,-.2854,.0837;-1.7374,-4.0209,-.6722;-4.1201,-.3848,-.1176;-1.8702,1.1035,.319;-4.292,.9618,.1371;-3.1435,1.7044,.3495;.6919,-.2217,.3517;.5685,1.2067,.4029;-.6644,1.8201,.4239;.7237,-3.0327,-.1884;1.8605,-2.3785,.2022;1.8808,-1.0019,.5109;.7488,-4.0888,-.4237;2.785,-2.9351,.2997;-.7083,2.9014,.46;-3.237,2.765,.533;1.9383,2.3224,.2883;3.3087,-.4138,1.3739;4.8907,-.7173,.0079;2.6745,1.9268,-1.6406;-5.8796,1.5654,.1591;-4.966,-.9137,-.2779;-4.4249,-3.5612,-.8611;3.0504,-.4622,-1.5616;4.7911,1.5903,-.5798;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,30,8,2,26,23,22,24,25/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,23.3,24.3</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 3</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">25 25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">15 15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-mSVP def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[4s2p1d|8s4p1d] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="232" startLine="232">
                     <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="1053" startLine="1053">
                     <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="-1.7258663"
                                 y3="-2.9596829"
                                 z3="-0.44877125"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.91750993"
                                 y3="-2.33828567"
                                 z3="-0.42836394"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.50980861"
                                 y3="-2.33408858"
                                 z3="-0.19367886"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.92726383"
                                 y3="-1.03616293"
                                 z3="-0.15969889"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.50978095"
                                 y3="-0.9379029"
                                 z3="0.0834004"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.75871779"
                                 y3="-0.28541293"
                                 z3="0.08370277"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-1.73742723"
                                 y3="-4.02090542"
                                 z3="-0.67224612"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.12005074"
                                 y3="-0.38480233"
                                 z3="-0.11757314"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.87019621"
                                 y3="1.10353419"
                                 z3="0.31903792"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.29198256"
                                 y3="0.96180452"
                                 z3="0.13714676"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.14351203"
                                 y3="1.70443835"
                                 z3="0.34954904"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.69193821"
                                 y3="-0.22169857"
                                 z3="0.35168343"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.56850169"
                                 y3="1.20672701"
                                 z3="0.40285223"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.66438582"
                                 y3="1.82008343"
                                 z3="0.42387158"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.72373349"
                                 y3="-3.03269068"
                                 z3="-0.18839481"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.86049245"
                                 y3="-2.37846969"
                                 z3="0.20222379"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.88077536"
                                 y3="-1.00190778"
                                 z3="0.51090148"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.74877649"
                                 y3="-4.08875115"
                                 z3="-0.423663"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.78499025"
                                 y3="-2.93505458"
                                 z3="0.29971594"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.70833457"
                                 y3="2.90138961"
                                 z3="0.46002418"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.23702815"
                                 y3="2.76496051"
                                 z3="0.5329615"/>
                           <atom elementType="S"
                                 id="a22"
                                 x3="1.93829901"
                                 y3="2.32240615"
                                 z3="0.28834836"/>
                           <atom elementType="S"
                                 id="a23"
                                 x3="3.30870644"
                                 y3="-0.41380665"
                                 z3="1.37390793"/>
                           <atom elementType="S"
                                 id="a24"
                                 x3="4.89073112"
                                 y3="-0.71726728"
                                 z3="0.00792071"/>
                           <atom elementType="S"
                                 id="a25"
                                 x3="2.67454506"
                                 y3="1.92682452"
                                 z3="-1.6406031"/>
                           <atom elementType="S"
                                 id="a26"
                                 x3="-5.87958288"
                                 y3="1.56541846"
                                 z3="0.15908197"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.96602684"
                                 y3="-0.91371237"
                                 z3="-0.27788012"/>
                           <atom elementType="Li"
                                 id="a28"
                                 x3="-4.42492065"
                                 y3="-3.56119248"
                                 z3="-0.8611179"/>
                           <atom elementType="Li"
                                 id="a29"
                                 x3="3.05037341"
                                 y3="-0.46224244"
                                 z3="-1.56157206"/>
                           <atom elementType="Li"
                                 id="a30"
                                 x3="4.79110571"
                                 y3="1.59032023"
                                 z3="-0.57980542"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a28" 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 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" 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="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a29 a25" order="S"/>
                           <bond atomRefs2="a29 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li3N2S5">
                           <atomArray count="14 6 3 2 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">377.3111999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S5.3Li/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;;;/q-1;;;+1/rC14H6Li3N2S5/c15-19-5-6-1-2-8-13-9(22-24-16-23(17-24)21-8)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;29;30;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:30nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLiLi2Li2/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;s2;s24s25;s24s25;/rC:-1.7259,-2.9597,-.4488;-2.9175,-2.3383,-.4284;-.5098,-2.3341,-.1937;-2.9273,-1.0362,-.1597;-.5098,-.9379,.0834;-1.7587,-.2854,.0837;-1.7374,-4.0209,-.6722;-4.1201,-.3848,-.1176;-1.8702,1.1035,.319;-4.292,.9618,.1371;-3.1435,1.7044,.3495;.6919,-.2217,.3517;.5685,1.2067,.4029;-.6644,1.8201,.4239;.7237,-3.0327,-.1884;1.8605,-2.3785,.2022;1.8808,-1.0019,.5109;.7488,-4.0888,-.4237;2.785,-2.9351,.2997;-.7083,2.9014,.46;-3.237,2.765,.533;1.9383,2.3224,.2883;3.3087,-.4138,1.3739;4.8907,-.7173,.0079;2.6745,1.9268,-1.6406;-5.8796,1.5654,.1591;-4.966,-.9137,-.2779;-4.4249,-3.5612,-.8611;3.0504,-.4622,-1.5616;4.7911,1.5903,-.5798;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,30,8,2,26,23,22,24,25/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,23.3,24.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00004797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00013559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00003433</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05151764</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02021329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01323116</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   655 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">0.00004797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00013559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00003433</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.05151764</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.02021329</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.01323116</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">2026-02-03T07:30:11.386</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2656.718339393</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.1772995469</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-07-31T10:47:23.171</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.7258663"
                        y3="-2.9596829"
                        z3="-0.44877125"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.91750993"
                        y3="-2.33828567"
                        z3="-0.42836394"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.50980861"
                        y3="-2.33408858"
                        z3="-0.19367886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92726383"
                        y3="-1.03616293"
                        z3="-0.15969889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.50978095"
                        y3="-0.9379029"
                        z3="0.0834004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.75871779"
                        y3="-0.28541293"
                        z3="0.08370277"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.73742723"
                        y3="-4.02090542"
                        z3="-0.67224612"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.12005074"
                        y3="-0.38480233"
                        z3="-0.11757314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.87019621"
                        y3="1.10353419"
                        z3="0.31903792"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.29198256"
                        y3="0.96180452"
                        z3="0.13714676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.14351203"
                        y3="1.70443835"
                        z3="0.34954904"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.69193821"
                        y3="-0.22169857"
                        z3="0.35168343"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.56850169"
                        y3="1.20672701"
                        z3="0.40285223"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.66438582"
                        y3="1.82008343"
                        z3="0.42387158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.72373349"
                        y3="-3.03269068"
                        z3="-0.18839481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.86049245"
                        y3="-2.37846969"
                        z3="0.20222379"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.88077536"
                        y3="-1.00190778"
                        z3="0.51090148"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.74877649"
                        y3="-4.08875115"
                        z3="-0.423663"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78499025"
                        y3="-2.93505458"
                        z3="0.29971594"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.70833457"
                        y3="2.90138961"
                        z3="0.46002418"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.23702815"
                        y3="2.76496051"
                        z3="0.5329615"/>
                  <atom elementType="S"
                        id="a22"
                        x3="1.93829901"
                        y3="2.32240615"
                        z3="0.28834836"/>
                  <atom elementType="S"
                        id="a23"
                        x3="3.30870644"
                        y3="-0.41380665"
                        z3="1.37390793"/>
                  <atom elementType="S"
                        id="a24"
                        x3="4.89073112"
                        y3="-0.71726728"
                        z3="0.00792071"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.67454506"
                        y3="1.92682452"
                        z3="-1.6406031"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-5.87958288"
                        y3="1.56541846"
                        z3="0.15908197"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.96602684"
                        y3="-0.91371237"
                        z3="-0.27788012"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="-4.42492065"
                        y3="-3.56119248"
                        z3="-0.8611179"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="3.05037341"
                        y3="-0.46224244"
                        z3="-1.56157206"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="4.79110571"
                        y3="1.59032023"
                        z3="-0.57980542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a28" 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 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" 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="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a29 a25" order="S"/>
                  <bond atomRefs2="a29 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Li3N2S5">
                  <atomArray count="14 6 3 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">377.3111999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S5.3Li/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;;;/q-1;;;+1/rC14H6Li3N2S5/c15-19-5-6-1-2-8-13-9(22-24-16-23(17-24)21-8)3-7-4-10(20)18-14(19)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,26,24,25,23,22;29;30;28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1,18.1,19.1;;;/rA:30nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHSSS3S3S1HLiLi2Li2/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;s2;s24s25;s24s25;/rC:-1.7259,-2.9597,-.4488;-2.9175,-2.3383,-.4284;-.5098,-2.3341,-.1937;-2.9273,-1.0362,-.1597;-.5098,-.9379,.0834;-1.7587,-.2854,.0837;-1.7374,-4.0209,-.6722;-4.1201,-.3848,-.1176;-1.8702,1.1035,.319;-4.292,.9618,.1371;-3.1435,1.7044,.3495;.6919,-.2217,.3517;.5685,1.2067,.4029;-.6644,1.8201,.4239;.7237,-3.0327,-.1884;1.8605,-2.3785,.2022;1.8808,-1.0019,.5109;.7488,-4.0888,-.4237;2.785,-2.9351,.2997;-.7083,2.9014,.46;-3.237,2.765,.533;1.9383,2.3224,.2883;3.3087,-.4138,1.3739;4.8907,-.7173,.0079;2.6745,1.9268,-1.6406;-5.8796,1.5654,.1591;-4.966,-.9137,-.2779;-4.4249,-3.5612,-.8611;3.0504,-.4622,-1.5616;4.7911,1.5903,-.5798;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,28,29,30,8,2,26,23,22,24,25/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1,23.3,24.3</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">369</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">97</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">369</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">97</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">1177</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">538</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">5149.26</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">1186.84</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2695.53</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.026076</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.025564</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000511</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2656.7183393926653</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2656.7197354223</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1536429522</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1550389818</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 28-30</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.80258395</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">193.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-193.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-9.942905 8.895846 -1.047059 -3.901165 -4.075769 -7.976934 2.553615 -5.676919 -3.123305</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">21.9361</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-111.555425</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">141.768343</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">7145.012823 -7268.505639 -123.492816 2112.862772 -2200.052895 -87.190123 343.438917 -467.422254 -123.983337 -68.925582 146.003547 77.077965 2.271830 -0.791741 1.480089 -1.544541 19.177083 17.632542</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">0.12915253138199997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.19711672289399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.60679</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.198061304798</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2656.589186861618</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">1-97</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">1-96</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
