<?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">1,3-6,8-16,20-21,23-25</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">2,7,22</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">17-19,26-28,31</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">29-30,32-33,42</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">34-41</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="-2.00190555"
                        y3="-2.67557504"
                        z3="-0.47281031"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.0960071"
                        y3="-1.97024193"
                        z3="-0.39287948"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.68655471"
                        y3="-2.15629925"
                        z3="-0.38990144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.97554935"
                        y3="-0.6293922"
                        z3="-0.21650206"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.54427954"
                        y3="-0.78736165"
                        z3="-0.21013654"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.70804105"
                        y3="-0.00322521"
                        z3="-0.12046931"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-4.10637489"
                        y3="0.0777784"
                        z3="-0.13797624"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61641731"
                        y3="1.39127637"
                        z3="0.05988379"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.00633251"
                        y3="1.38833223"
                        z3="0.03418985"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.81355369"
                        y3="2.09526561"
                        z3="0.13903553"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7574363"
                        y3="-0.21745377"
                        z3="-0.1342206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80581857"
                        y3="1.21254755"
                        z3="0.0606594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.30896286"
                        y3="1.97814453"
                        z3="0.1519287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4366564"
                        y3="-2.99448621"
                        z3="-0.47616988"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.73276177"
                        y3="-2.4062464"
                        z3="-0.38382441"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.91745218"
                        y3="-0.99180449"
                        z3="-0.24595266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.22727011"
                        y3="3.04668667"
                        z3="0.30568392"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.82829034"
                        y3="3.16810485"
                        z3="0.27835492"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.94450728"
                        y3="1.92965762"
                        z3="0.09440539"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.85293077"
                        y3="-3.30150171"
                        z3="-0.42713842"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.23726039"
                        y3="-4.38506523"
                        z3="-0.6513176"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-2.12194885"
                        y3="-4.031175"
                        z3="-0.64922783"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.10597773"
                        y3="-4.92350825"
                        z3="-0.74644838"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.63499935"
                        y3="-4.66655118"
                        z3="-0.60754523"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.3613727"
                        y3="-5.19770903"
                        z3="-0.72478034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.48471465"
                        y3="-5.33553096"
                        z3="-0.64240145"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.23668704"
                        y3="-6.26391091"
                        z3="-0.86177507"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.06314698"
                        y3="-4.39922478"
                        z3="-0.7113089"/>
                  <atom elementType="S"
                        id="a29"
                        x3="4.48575307"
                        y3="-2.72484446"
                        z3="-0.20200577"/>
                  <atom elementType="S"
                        id="a30"
                        x3="7.15769341"
                        y3="-2.04062248"
                        z3="-2.74811807"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.77982996"
                        y3="1.68322497"
                        z3="0.16033675"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.77932483"
                        y3="0.74904648"
                        z3="-1.8524611"/>
                  <atom elementType="S"
                        id="a33"
                        x3="8.35148131"
                        y3="1.43593635"
                        z3="-2.46197386"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="6.57417021"
                        y3="0.24961597"
                        z3="-3.57345297"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="7.05373054"
                        y3="-0.13716688"
                        z3="-1.18364808"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.42669517"
                        y3="-3.73336558"
                        z3="-1.34828794"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="9.09016451"
                        y3="-0.71030595"
                        z3="-2.93292364"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="4.91952024"
                        y3="-1.57013108"
                        z3="-2.33127281"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="3.95923195"
                        y3="-0.39802847"
                        z3="0.09687138"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.38225953"
                        y3="2.49322647"
                        z3="-1.89682947"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="2.52357265"
                        y3="0.3333472"
                        z3="-1.98144553"/>
                  <atom elementType="S"
                        id="a42"
                        x3="-1.47050424"
                        y3="-6.53578991"
                        z3="-0.96360257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a30" order="S"/>
                  <bond atomRefs2="a35 a32" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a29" order="S"/>
                  <bond atomRefs2="a38 a29" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a41 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.8Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li8N3S5/c31-18-8-2-4-10-15-12(8)14-13-9(3-1-7-5-6-28-16(11(7)13)29-17(14)30-18)19(15)20-35-23-33-22-34(26(33,35)27(33,34)35)21-32(10,24(19)35)25(34)35/h1-6,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,29,42;34;35;36;37;38;39;40;41;30;32;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;;;/rA:42nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3CHHHC3C3NC3C3C3HHHSS5HSSLi4Li4Li2Li2Li3Li3Li2Li2S1/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s22;s20;;s12;;;s30s32s33;s30s32s33s34;s29s30;s30s33;s29s30s32;s16s29s32;s32s33;s16s32;s23;/rC:-2.0019,-2.6756,-.4728;-3.096,-1.9702,-.3929;-.6866,-2.1563,-.3899;-2.9755,-.6294,-.2165;-.5443,-.7874,-.2101;-1.708,-.0032,-.1205;-4.1064,.0778,-.138;-1.6164,1.3913,.0599;-4.0063,1.3883,.0342;-2.8136,2.0953,.139;.7574,-.2175,-.1342;.8058,1.2125,.0607;-.309,1.9781,.1519;.4367,-2.9945,-.4762;1.7328,-2.4062,-.3838;1.9175,-.9918,-.246;-.2273,3.0467,.3057;-2.8283,3.1681,.2784;-4.9445,1.9297,.0944;2.8529,-3.3015,-.4271;.2373,-4.3851,-.6513;-2.1219,-4.0312,-.6492;-1.106,-4.9235,-.7464;2.635,-4.6666,-.6075;1.3614,-5.1977,-.7248;3.4847,-5.3355,-.6424;1.2367,-6.2639,-.8618;-3.0631,-4.3992,-.7113;4.4858,-2.7248,-.202;7.1577,-2.0406,-2.7481;1.7798,1.6832,.1603;4.7793,.749,-1.8525;8.3515,1.4359,-2.462;6.5742,.2496,-3.5735;7.0537,-.1372,-1.1836;6.4267,-3.7334,-1.3483;9.0902,-.7103,-2.9329;4.9195,-1.5701,-2.3313;3.9592,-.398,.0969;6.3823,2.4932,-1.8968;2.5236,.3333,-1.9814;-1.4705,-6.5358,-.9636;/R:/0/N:13,25,12,24,10,9,8,21,11,20,6,14,5,3,15,4,1,23,16,41,36,37,40,39,38,34,35,7,2,22,42,29,33,30,32/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,24.3,25.3,26.4,27.4,28.2,29.2,31.1,34.5</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">19 3 7 5 8</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="244" startLine="244">
                     <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="1027" startLine="1027">
                     <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="-2.00190555"
                                 y3="-2.67557504"
                                 z3="-0.47281031"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.0960071"
                                 y3="-1.97024192"
                                 z3="-0.39287947"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.68655471"
                                 y3="-2.15629925"
                                 z3="-0.38990144"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.97554935"
                                 y3="-0.6293922"
                                 z3="-0.21650206"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.54427954"
                                 y3="-0.78736165"
                                 z3="-0.21013654"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.70804105"
                                 y3="-0.00322521"
                                 z3="-0.12046931"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.10637488"
                                 y3="0.0777784"
                                 z3="-0.13797624"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.61641731"
                                 y3="1.39127637"
                                 z3="0.05988379"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.00633251"
                                 y3="1.38833223"
                                 z3="0.03418986"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.81355369"
                                 y3="2.09526561"
                                 z3="0.13903553"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7574363"
                                 y3="-0.21745377"
                                 z3="-0.1342206"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.80581857"
                                 y3="1.21254755"
                                 z3="0.0606594"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.30896285"
                                 y3="1.97814453"
                                 z3="0.1519287"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.4366564"
                                 y3="-2.99448621"
                                 z3="-0.47616988"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.73276176"
                                 y3="-2.4062464"
                                 z3="-0.38382441"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.91745218"
                                 y3="-0.99180449"
                                 z3="-0.24595266"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.22727011"
                                 y3="3.04668667"
                                 z3="0.30568392"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.82829034"
                                 y3="3.16810485"
                                 z3="0.27835492"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.94450728"
                                 y3="1.92965763"
                                 z3="0.09440539"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.85293077"
                                 y3="-3.30150171"
                                 z3="-0.42713842"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.23726039"
                                 y3="-4.38506523"
                                 z3="-0.6513176"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-2.12194885"
                                 y3="-4.031175"
                                 z3="-0.64922783"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.10597773"
                                 y3="-4.92350825"
                                 z3="-0.74644838"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.63499935"
                                 y3="-4.66655118"
                                 z3="-0.60754523"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.36137269"
                                 y3="-5.19770903"
                                 z3="-0.72478034"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.48471465"
                                 y3="-5.33553096"
                                 z3="-0.64240145"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.23668704"
                                 y3="-6.26391091"
                                 z3="-0.86177507"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.06314698"
                                 y3="-4.39922478"
                                 z3="-0.7113089"/>
                           <atom elementType="S"
                                 id="a29"
                                 x3="4.48575307"
                                 y3="-2.72484446"
                                 z3="-0.20200577"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="7.15769342"
                                 y3="-2.04062248"
                                 z3="-2.74811807"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.77982996"
                                 y3="1.68322497"
                                 z3="0.16033675"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="4.77932484"
                                 y3="0.74904648"
                                 z3="-1.8524611"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="8.35148131"
                                 y3="1.43593635"
                                 z3="-2.46197386"/>
                           <atom elementType="Li"
                                 id="a34"
                                 x3="6.57417021"
                                 y3="0.24961598"
                                 z3="-3.57345297"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="7.05373055"
                                 y3="-0.13716687"
                                 z3="-1.18364808"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="6.42669517"
                                 y3="-3.73336558"
                                 z3="-1.34828794"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="9.09016451"
                                 y3="-0.71030595"
                                 z3="-2.93292363"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="4.91952024"
                                 y3="-1.57013108"
                                 z3="-2.33127281"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="3.95923195"
                                 y3="-0.39802847"
                                 z3="0.09687137"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="6.38225953"
                                 y3="2.49322647"
                                 z3="-1.89682946"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="2.52357265"
                                 y3="0.3333472"
                                 z3="-1.98144553"/>
                           <atom elementType="S"
                                 id="a42"
                                 x3="-1.47050424"
                                 y3="-6.5357899"
                                 z3="-0.96360257"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a38" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a32" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a30" order="S"/>
                           <bond atomRefs2="a35 a32" order="S"/>
                           <bond atomRefs2="a35 a30" order="S"/>
                           <bond atomRefs2="a36 a29" order="S"/>
                           <bond atomRefs2="a38 a29" order="S"/>
                           <bond atomRefs2="a39 a16" order="S"/>
                           <bond atomRefs2="a41 a16" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li8N3S5">
                           <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">486.0763999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S2.8Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li8N3S5/c31-18-8-2-4-10-15-12(8)14-13-9(3-1-7-5-6-28-16(11(7)13)29-17(14)30-18)19(15)20-35-23-33-22-34(26(33,35)27(33,34)35)21-32(10,24(19)35)25(34)35/h1-6,30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,29,42;34;35;36;37;38;39;40;41;30;32;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;;;/rA:42nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3CHHHC3C3NC3C3C3HHHSS5HSSLi4Li4Li2Li2Li3Li3Li2Li2S1/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s22;s20;;s12;;;s30s32s33;s30s32s33s34;s29s30;s30s33;s29s30s32;s16s29s32;s32s33;s16s32;s23;/rC:-2.0019,-2.6756,-.4728;-3.096,-1.9702,-.3929;-.6866,-2.1563,-.3899;-2.9755,-.6294,-.2165;-.5443,-.7874,-.2101;-1.708,-.0032,-.1205;-4.1064,.0778,-.138;-1.6164,1.3913,.0599;-4.0063,1.3883,.0342;-2.8136,2.0953,.139;.7574,-.2175,-.1342;.8058,1.2125,.0607;-.309,1.9781,.1519;.4367,-2.9945,-.4762;1.7328,-2.4062,-.3838;1.9175,-.9918,-.246;-.2273,3.0467,.3057;-2.8283,3.1681,.2784;-4.9445,1.9297,.0944;2.8529,-3.3015,-.4271;.2373,-4.3851,-.6513;-2.1219,-4.0312,-.6492;-1.106,-4.9235,-.7464;2.635,-4.6666,-.6075;1.3614,-5.1977,-.7248;3.4847,-5.3355,-.6424;1.2367,-6.2639,-.8618;-3.0631,-4.3992,-.7113;4.4858,-2.7248,-.202;7.1577,-2.0406,-2.7481;1.7798,1.6832,.1603;4.7793,.749,-1.8525;8.3515,1.4359,-2.462;6.5742,.2496,-3.5735;7.0537,-.1372,-1.1836;6.4267,-3.7334,-1.3483;9.0902,-.7103,-2.9329;4.9195,-1.5701,-2.3313;3.9592,-.398,.0969;6.3823,2.4932,-1.8968;2.5236,.3333,-1.9814;-1.4705,-6.5358,-.9636;/R:/0/N:13,25,12,24,10,9,8,21,11,20,6,14,5,3,15,4,1,23,16,41,36,37,40,39,38,34,35,7,2,22,42,29,33,30,32/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,24.3,25.3,26.4,27.4,28.2,29.2,31.1,34.5</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.36169353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.80954562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.72937099</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.17743282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.82336681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.68162614</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   952 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.36169353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.80954562</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.72937099</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.17743282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.82336681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.68162614</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">2026-02-05T09:32:46.703</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5292">0.0689027107 0.0848945675 0.0150868075 0.0154956055 -0.0933706032 -0.0627271566 -0.0464734586 0.0036835634 0.0075811332 -0.0517516594 -0.0173057843 0.0248527290 0.0259028867 -0.0261885542 0.0213327384 0.0159989444 -0.0076241130 0.0063941883 -0.0015666438 0.0018396569 -0.0047743778 -0.0067347419 -0.0057236306 0.0407092655 0.0328863374 0.1388068430 0.0403373507 -0.0075991495 -0.0164478033 -0.0189974530 -0.0658232840 -0.0367281356 -0.0472662419 0.0360273820 -0.0113933077 -0.0487825052 -0.1055358259 0.0198271826 0.0201755248 0.0003717000 -0.0011483974 -0.0305408428 -0.0038849634 0.0842527476 0.0169160681 0.0029325792 0.0057546984 -0.0105588310 0.0008580698 -0.0236102081 -0.0044078335 -0.0015621341 0.0004030292 -0.0033438709 -0.0003599551 -0.0055516341 0.0138575105 -0.0533114621 0.1425628327 0.0222785955 0.0114481682 -0.0412844852 -0.1696000525 -0.1633229735 -0.0607788022 0.0261998623 0.0088574964 0.0227479239 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                        id="a35"
                        x3="7.05373055"
                        y3="-0.13716687"
                        z3="-1.18364808"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="6.42669517"
                        y3="-3.73336558"
                        z3="-1.34828794"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="9.09016451"
                        y3="-0.71030595"
                        z3="-2.93292363"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="4.91952024"
                        y3="-1.57013108"
                        z3="-2.33127281"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="3.95923195"
                        y3="-0.39802847"
                        z3="0.09687137"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="6.38225953"
                        y3="2.49322647"
                        z3="-1.89682946"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="2.52357265"
                        y3="0.3333472"
                        z3="-1.98144553"/>
                  <atom elementType="S"
                        id="a42"
                        x3="-1.47050424"
                        y3="-6.5357899"
                        z3="-0.96360257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a30" order="S"/>
                  <bond atomRefs2="a35 a32" order="S"/>
                  <bond atomRefs2="a35 a30" order="S"/>
                  <bond atomRefs2="a36 a29" order="S"/>
                  <bond atomRefs2="a38 a29" order="S"/>
                  <bond atomRefs2="a39 a16" order="S"/>
                  <bond atomRefs2="a41 a16" order="S"/>
               </bondArray>
               <formula concise="C19H7Li8N3S5">
                  <atomArray count="19 7 8 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">486.0763999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.8Li.3S/c23-12-4-3-10-15-11(12)7-9-2-1-8-5-6-20-17-14(8)13(9)16(15)18(21-17)22-19(10)24;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li8N3S5/c31-18-8-2-4-10-15-12(8)14-13-9(3-1-7-5-6-28-16(11(7)13)29-17(14)30-18)19(15)20-35-23-33-22-34(26(33,35)27(33,34)35)21-32(10,24(19)35)25(34)35/h1-6,30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,16,8,11,21,15,20,5,6,14,3,4,1,23,7,2,22,29,42;34;35;36;37;38;39;40;41;30;32;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1;;;;;;;;;;;/rA:42nC3N2C3C3C3C3N2C3C3C3C3C3C3C3C3CHHHC3C3NC3C3C3HHHSS5HSSLi4Li4Li2Li2Li3Li3Li2Li2S1/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s22;s20;;s12;;;s30s32s33;s30s32s33s34;s29s30;s30s33;s29s30s32;s16s29s32;s32s33;s16s32;s23;/rC:-2.0019,-2.6756,-.4728;-3.096,-1.9702,-.3929;-.6866,-2.1563,-.3899;-2.9755,-.6294,-.2165;-.5443,-.7874,-.2101;-1.708,-.0032,-.1205;-4.1064,.0778,-.138;-1.6164,1.3913,.0599;-4.0063,1.3883,.0342;-2.8136,2.0953,.139;.7574,-.2175,-.1342;.8058,1.2125,.0607;-.309,1.9781,.1519;.4367,-2.9945,-.4762;1.7328,-2.4062,-.3838;1.9175,-.9918,-.246;-.2273,3.0467,.3057;-2.8283,3.1681,.2784;-4.9445,1.9297,.0944;2.8529,-3.3015,-.4271;.2373,-4.3851,-.6513;-2.1219,-4.0312,-.6492;-1.106,-4.9235,-.7464;2.635,-4.6666,-.6075;1.3614,-5.1977,-.7248;3.4847,-5.3355,-.6424;1.2367,-6.2639,-.8618;-3.0631,-4.3992,-.7113;4.4858,-2.7248,-.202;7.1577,-2.0406,-2.7481;1.7798,1.6832,.1603;4.7793,.749,-1.8525;8.3515,1.4359,-2.462;6.5742,.2496,-3.5735;7.0537,-.1372,-1.1836;6.4267,-3.7334,-1.3483;9.0902,-.7103,-2.9329;4.9195,-1.5701,-2.3313;3.9592,-.398,.0969;6.3823,2.4932,-1.8968;2.5236,.3333,-1.9814;-1.4705,-6.5358,-.9636;/R:/0/N:13,25,12,24,10,9,8,21,11,20,6,14,5,3,15,4,1,23,16,41,36,37,40,39,38,34,35,7,2,22,42,29,33,30,32/E:(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,23.2,24.3,25.3,26.4,27.4,28.2,29.2,31.1,34.5</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">506</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">123</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">506</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">123</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">1701</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">760</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">4881.14</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">1553.91</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3642.24</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.046955</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.044692</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002262</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2940.0324932535232</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2940.0342989404</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1507425029</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1525481898</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">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26-28,31 29,30,32,33,42 34-41</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">246.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-246.000000</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">781.648474 -776.946876 4.701598 -694.548235 697.273874 2.725640 -413.680031 413.084750 -0.595281</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">13.8958</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-169.846568</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">96.303877</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">15219.573738 -15395.594861 -176.021123 7526.559446 -7704.543233 -177.983787 1518.399925 -1673.934717 -155.534792 -852.725167 798.655219 -54.069948 -3790.530562 3793.403406 2.872843 1051.673906 -1049.419315 2.254591</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">0.176134054712</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.26880591885</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.82441</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.269750500754</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2939.8563591992884</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">1-123</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">1-123</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
