<?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">17-19,26-27,29-30</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">28,31</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">32-35</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="-1.31739111"
                        y3="-2.03508122"
                        z3="-0.5367082"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4190724"
                        y3="-1.28957991"
                        z3="-0.35013892"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02142414"
                        y3="-1.52827937"
                        z3="-0.60777349"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26253421"
                        y3="0.04271364"
                        z3="-0.22226177"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15513749"
                        y3="-0.12733077"
                        z3="-0.48079096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98231139"
                        y3="0.67129556"
                        z3="-0.28335712"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.38916966"
                        y3="0.73886797"
                        z3="-0.0449505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.89723662"
                        y3="2.07316592"
                        z3="-0.15688992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29234958"
                        y3="2.08997764"
                        z3="0.08623009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12444745"
                        y3="2.78488221"
                        z3="0.04276306"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45482159"
                        y3="0.43532219"
                        z3="-0.56002975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.50711023"
                        y3="1.85588852"
                        z3="-0.45965168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38545373"
                        y3="2.63629464"
                        z3="-0.2594936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07854917"
                        y3="-2.39401332"
                        z3="-0.81415026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41147613"
                        y3="-1.84679816"
                        z3="-0.88394827"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55772296"
                        y3="-0.42819073"
                        z3="-0.73316428"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.50039655"
                        y3="3.71216496"
                        z3="-0.19318684"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12467904"
                        y3="3.86242075"
                        z3="0.15223025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.23276917"
                        y3="2.60951068"
                        z3="0.23166443"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53281876"
                        y3="-2.71105681"
                        z3="-1.10174716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.85437786"
                        y3="-3.78806409"
                        z3="-0.94829582"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.46931726"
                        y3="-3.37459857"
                        z3="-0.67049236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.47979453"
                        y3="-4.28577098"
                        z3="-0.87259391"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.22771799"
                        y3="-4.08267488"
                        z3="-1.22359526"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.96753234"
                        y3="-4.64083507"
                        z3="-1.15552649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.05362017"
                        y3="-4.77466057"
                        z3="-1.38840843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80377543"
                        y3="-5.70487098"
                        z3="-1.25895285"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.93002304"
                        y3="-5.92207174"
                        z3="-1.01630875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41147243"
                        y3="-3.74097156"
                        z3="-0.62000302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.46307291"
                        y3="2.35174318"
                        z3="-0.57630603"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.21688074"
                        y3="0.25872831"
                        z3="-0.79697953"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.68164217"
                        y3="-1.5131619"
                        z3="-2.38909063"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.91955837"
                        y3="-1.84731917"
                        z3="0.20512332"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.39028521"
                        y3="1.5123584"
                        z3="1.1588452"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.42678914"
                        y3="-0.97002181"
                        z3="-0.22240575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" 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="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S2">
                  <atomArray count="19 7 4 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.1173999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.4Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;/h1,3-7,22H;;;;/q-2;;;;+2/rC19H7Li4N3S2/c20-28-15-8-2-1-7-4-6-25-18-10(7)11(8)13-12-9(17(27)24-16(13)26(18)23-25)3-5-19(21-28,22-28)14(12)15/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34;35/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHSLi2Li2LiLi2/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;s23;s22;s12;s16;s20s31;s20s31;s31;s2s7;/rC:-1.3174,-2.0351,-.5367;-2.4191,-1.2896,-.3501;-.0214,-1.5283,-.6078;-2.2625,.0427,-.2223;.1551,-.1273,-.4808;-.9823,.6713,-.2834;-3.3892,.7389,-.045;-.8972,2.0732,-.1569;-3.2923,2.09,.0862;-2.1244,2.7849,.0428;1.4548,.4353,-.56;1.5071,1.8559,-.4597;.3855,2.6363,-.2595;1.0785,-2.394,-.8142;2.4115,-1.8468,-.8839;2.5577,-.4282,-.7332;.5004,3.7122,-.1932;-2.1247,3.8624,.1522;-4.2328,2.6095,.2317;3.5328,-2.7111,-1.1017;.8544,-3.7881,-.9483;-1.4693,-3.3746,-.6705;-.4798,-4.2858,-.8726;3.2277,-4.0827,-1.2236;1.9675,-4.6408,-1.1555;4.0536,-4.7747,-1.3884;1.8038,-5.7049,-1.259;-.93,-5.9221,-1.0163;-2.4115,-3.741,-.62;2.4631,2.3517,-.5763;4.2169,.2587,-.797;4.6816,-1.5132,-2.3891;4.9196,-1.8473,.2051;4.3903,1.5124,1.1588;-4.4268,-.97,-.2224;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,35,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,27.1</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 2 4</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="237" startLine="237">
                     <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="1023" startLine="1023">
                     <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="-1.31739111"
                                 y3="-2.03508123"
                                 z3="-0.53670819"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.4190724"
                                 y3="-1.28957991"
                                 z3="-0.35013892"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.02142414"
                                 y3="-1.52827937"
                                 z3="-0.60777348"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.26253421"
                                 y3="0.04271363"
                                 z3="-0.22226177"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.15513749"
                                 y3="-0.12733077"
                                 z3="-0.48079095"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.98231139"
                                 y3="0.67129556"
                                 z3="-0.28335712"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.38916966"
                                 y3="0.73886797"
                                 z3="-0.0449505"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.89723662"
                                 y3="2.07316592"
                                 z3="-0.15688992"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.29234958"
                                 y3="2.08997764"
                                 z3="0.08623009"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.12444745"
                                 y3="2.7848822"
                                 z3="0.04276306"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.45482159"
                                 y3="0.43532219"
                                 z3="-0.56002975"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.50711023"
                                 y3="1.85588852"
                                 z3="-0.45965168"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.38545373"
                                 y3="2.63629464"
                                 z3="-0.25949359"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.07854917"
                                 y3="-2.39401332"
                                 z3="-0.81415026"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.41147613"
                                 y3="-1.84679816"
                                 z3="-0.88394827"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.55772296"
                                 y3="-0.42819072"
                                 z3="-0.73316428"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.50039654"
                                 y3="3.71216495"
                                 z3="-0.19318684"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.12467904"
                                 y3="3.86242075"
                                 z3="0.15223025"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.23276917"
                                 y3="2.60951067"
                                 z3="0.23166444"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.53281876"
                                 y3="-2.71105681"
                                 z3="-1.10174716"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.85437786"
                                 y3="-3.78806409"
                                 z3="-0.94829582"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.46931726"
                                 y3="-3.37459857"
                                 z3="-0.67049236"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.47979454"
                                 y3="-4.28577098"
                                 z3="-0.87259391"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.22771799"
                                 y3="-4.08267488"
                                 z3="-1.22359525"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.96753234"
                                 y3="-4.64083507"
                                 z3="-1.15552649"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.05362017"
                                 y3="-4.77466057"
                                 z3="-1.38840844"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.80377543"
                                 y3="-5.70487098"
                                 z3="-1.25895285"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="-0.93002304"
                                 y3="-5.92207174"
                                 z3="-1.01630875"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.41147243"
                                 y3="-3.74097156"
                                 z3="-0.62000302"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.46307291"
                                 y3="2.35174318"
                                 z3="-0.57630603"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="4.21688074"
                                 y3="0.25872831"
                                 z3="-0.79697953"/>
                           <atom elementType="Li"
                                 id="a32"
                                 x3="4.68164217"
                                 y3="-1.5131619"
                                 z3="-2.38909063"/>
                           <atom elementType="Li"
                                 id="a33"
                                 x3="4.91955838"
                                 y3="-1.84731917"
                                 z3="0.20512332"/>
                           <atom elementType="Li"
                                 id="a34"
                                 x3="4.39028521"
                                 y3="1.5123584"
                                 z3="1.1588452"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="-4.42678913"
                                 y3="-0.97002181"
                                 z3="-0.22240575"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" 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="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a32 a31" order="S"/>
                           <bond atomRefs2="a33 a31" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li4N3S2">
                           <atomArray count="19 7 4 3 2" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.1173999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S2.4Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;/h1,3-7,22H;;;;/q-2;;;;+2/rC19H7Li4N3S2/c20-28-15-8-2-1-7-4-6-25-18-10(7)11(8)13-12-9(17(27)24-16(13)26(18)23-25)3-5-19(21-28,22-28)14(12)15/h1-6,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34;35/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHSLi2Li2LiLi2/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;s23;s22;s12;s16;s20s31;s20s31;s31;s2s7;/rC:-1.3174,-2.0351,-.5367;-2.4191,-1.2896,-.3501;-.0214,-1.5283,-.6078;-2.2625,.0427,-.2223;.1551,-.1273,-.4808;-.9823,.6713,-.2834;-3.3892,.7389,-.045;-.8972,2.0732,-.1569;-3.2923,2.09,.0862;-2.1244,2.7849,.0428;1.4548,.4353,-.56;1.5071,1.8559,-.4597;.3855,2.6363,-.2595;1.0785,-2.394,-.8142;2.4115,-1.8468,-.8839;2.5577,-.4282,-.7332;.5004,3.7122,-.1932;-2.1247,3.8624,.1522;-4.2328,2.6095,.2317;3.5328,-2.7111,-1.1017;.8544,-3.7881,-.9483;-1.4693,-3.3746,-.6705;-.4798,-4.2858,-.8726;3.2277,-4.0827,-1.2236;1.9675,-4.6408,-1.1555;4.0536,-4.7747,-1.3884;1.8038,-5.7049,-1.259;-.93,-5.9221,-1.0163;-2.4115,-3.741,-.62;2.4631,2.3517,-.5763;4.2169,.2587,-.797;4.6816,-1.5132,-2.3891;4.9196,-1.8473,.2051;4.3903,1.5124,1.1588;-4.4268,-.97,-.2224;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,35,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,27.1</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.83450331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.25912491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12400061</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.78153635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.23415597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12665455</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   959 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">0.83450331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.25912491</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12400061</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.78153635</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.23415597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.12665455</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">2026-02-05T11:13:43.443</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="3675">-0.0103010792 0.0089331303 -0.0081566870 0.1347947786 -0.0291894021 -0.1042462471 0.0126907787 -0.0102754607 -0.0002056300 -0.0149785458 -0.0039411997 0.0202354046 0.0012368322 0.0036578802 -0.0166746566 0.0127648289 0.0020804123 0.1308272942 -0.0523172162 -0.0079629401 -0.0240168996 -0.0081831912 0.0051822789 0.0118643210 -0.0045815733 0.0081446897 0.1440224231 -0.0015590398 -0.0953251660 0.0337533694 0.0107366812 0.0083599723 0.0434041082 0.0064312571 0.0182876089 0.0027441379 -0.1522092713 -0.0049628139 0.0005612798 -0.0407776720 0.0088672011 -0.0178117857 0.1961153722 0.0125390861 0.1601243886 0.0155069677 0.0330527258 -0.1848837432 0.0006933886 -0.0892827741 -0.0175822517 -0.0148015367 -0.0209630818 0.0570954973 -0.0053484649 -0.0027694325 -0.0248170237 -0.0017748064 0.1054065485 0.0260648675 -0.0168824895 -0.0751152593 0.0021350587 -0.0002494715 0.0000524706 -0.0003484164 -0.0217325901 -0.0051536236 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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.00000 0.00000 0.00000 0.00000 0.00000 0 78.18285 67.44998 12.33410 23.35375 104.42831 58.57284 58.62067 10.60112 7.27214 171.94762 22.67437 10.80474 163.11622 3.88350 87.14591 17.34039 4.93143 68.31261 18.58246 7.05780 15.72888 11.63577 21.57596 11.01400 43.54695 180.54540 14.73274 133.07398 132.88641 9.10796 103.53419 16.68343 7.04073 194.64442 14.97936 55.12630 90.95017 31.54583 12.85707 23.60059 352.18367 64.11757 0.61526 369.56888 26.32618 92.50556 30.50355 74.56679 42.84443 12.90953 193.78516 1.49894 188.37212 105.58974 3.06963 183.97534 223.73565 1.17457 0.43146 8.42165 355.69838 45.21172 720.20965 75.40767 485.10202 46.44540 96.33656 230.20821 165.90970 1102.33636 14.61692 681.90622 1392.78605 1854.40855 1797.14262 824.06716 1016.82299 3.19206 125.03402 236.84115 998.30878 18.06884 359.13851 193.10190 1099.67226 84.03980 626.87113 117.17041 485.72003 21.38332 406.40635 472.12290 265.50948 48.31897 62.33024 45.36521 108.72900 6.48103 140.76264</array>
                     </module>
                  </module>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1716.342757153</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.22079602006000001</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-10-16T14:39:37.656</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.31739111"
                        y3="-2.03508123"
                        z3="-0.53670819"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4190724"
                        y3="-1.28957991"
                        z3="-0.35013892"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02142414"
                        y3="-1.52827937"
                        z3="-0.60777348"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.26253421"
                        y3="0.04271363"
                        z3="-0.22226177"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15513749"
                        y3="-0.12733077"
                        z3="-0.48079095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98231139"
                        y3="0.67129556"
                        z3="-0.28335712"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.38916966"
                        y3="0.73886797"
                        z3="-0.0449505"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.89723662"
                        y3="2.07316592"
                        z3="-0.15688992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.29234958"
                        y3="2.08997764"
                        z3="0.08623009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12444745"
                        y3="2.7848822"
                        z3="0.04276306"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.45482159"
                        y3="0.43532219"
                        z3="-0.56002975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.50711023"
                        y3="1.85588852"
                        z3="-0.45965168"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.38545373"
                        y3="2.63629464"
                        z3="-0.25949359"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07854917"
                        y3="-2.39401332"
                        z3="-0.81415026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41147613"
                        y3="-1.84679816"
                        z3="-0.88394827"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55772296"
                        y3="-0.42819072"
                        z3="-0.73316428"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.50039654"
                        y3="3.71216495"
                        z3="-0.19318684"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12467904"
                        y3="3.86242075"
                        z3="0.15223025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.23276917"
                        y3="2.60951067"
                        z3="0.23166444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53281876"
                        y3="-2.71105681"
                        z3="-1.10174716"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.85437786"
                        y3="-3.78806409"
                        z3="-0.94829582"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.46931726"
                        y3="-3.37459857"
                        z3="-0.67049236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.47979454"
                        y3="-4.28577098"
                        z3="-0.87259391"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.22771799"
                        y3="-4.08267488"
                        z3="-1.22359525"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.96753234"
                        y3="-4.64083507"
                        z3="-1.15552649"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.05362017"
                        y3="-4.77466057"
                        z3="-1.38840844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.80377543"
                        y3="-5.70487098"
                        z3="-1.25895285"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.93002304"
                        y3="-5.92207174"
                        z3="-1.01630875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.41147243"
                        y3="-3.74097156"
                        z3="-0.62000302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.46307291"
                        y3="2.35174318"
                        z3="-0.57630603"/>
                  <atom elementType="S"
                        id="a31"
                        x3="4.21688074"
                        y3="0.25872831"
                        z3="-0.79697953"/>
                  <atom elementType="Li"
                        id="a32"
                        x3="4.68164217"
                        y3="-1.5131619"
                        z3="-2.38909063"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="4.91955838"
                        y3="-1.84731917"
                        z3="0.20512332"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.39028521"
                        y3="1.5123584"
                        z3="1.1588452"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-4.42678913"
                        y3="-0.97002181"
                        z3="-0.22240575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" 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="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a31" order="S"/>
                  <bond atomRefs2="a33 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li4N3S2">
                  <atomArray count="19 7 4 3 2" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.1173999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2.4Li/c23-16-9-2-1-3-11-13(9)15-14-10(16)5-4-8-6-7-20-17(12(8)14)21-18(15)22-19(11)24;;;;/h1,3-7,22H;;;;/q-2;;;;+2/rC19H7Li4N3S2/c20-28-15-8-2-1-7-4-6-25-18-10(7)11(8)13-12-9(17(27)24-16(13)26(18)23-25)3-5-19(21-28,22-28)14(12)15/h1-6,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,20,25,13,12,10,9,8,15,11,21,6,14,5,3,16,4,1,23,7,2,22,31,28;32;33;34;35/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1;;;;/rA:35nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHCC3NC3C3C3HHS1HHSLi2Li2LiLi2/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;s23;s22;s12;s16;s20s31;s20s31;s31;s2s7;/rC:-1.3174,-2.0351,-.5367;-2.4191,-1.2896,-.3501;-.0214,-1.5283,-.6078;-2.2625,.0427,-.2223;.1551,-.1273,-.4808;-.9823,.6713,-.2834;-3.3892,.7389,-.045;-.8972,2.0732,-.1569;-3.2923,2.09,.0862;-2.1244,2.7849,.0428;1.4548,.4353,-.56;1.5071,1.8559,-.4597;.3855,2.6363,-.2595;1.0785,-2.394,-.8142;2.4115,-1.8468,-.8839;2.5577,-.4282,-.7332;.5004,3.7122,-.1932;-2.1247,3.8624,.1522;-4.2328,2.6095,.2317;3.5328,-2.7111,-1.1017;.8544,-3.7881,-.9483;-1.4693,-3.3746,-.6705;-.4798,-4.2858,-.8726;3.2277,-4.0827,-1.2236;1.9675,-4.6408,-1.1555;4.0536,-4.7747,-1.3884;1.8038,-5.7049,-1.259;-.93,-5.9221,-1.0163;-2.4115,-3.741,-.62;2.4631,2.3517,-.5763;4.2169,.2587,-.797;4.6816,-1.5132,-2.3891;4.9196,-1.8473,.2051;4.3903,1.5124,1.1588;-4.4268,-.97,-.2224;/R:/0/N:13,12,25,10,24,9,8,11,21,6,5,14,3,15,16,1,23,4,20,34,32,33,35,22,7,2,28,31/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,27.1</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">416</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">93</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">416</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">93</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">1434</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">614</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">4701.67</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">1218.27</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2685.16</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.032250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.031717</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000533</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1716.3427571532654</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1716.3445623109</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1891373634</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1909425210</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 17-19,26,27,29,30 28,31 32-35</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">186.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-186.000000</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">145.365762 -139.742124 5.623637 -415.553011 422.258295 6.705284 -209.557746 212.628761 3.071015</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">23.5736</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-100.092792</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">175.600395</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4152.398868 -4146.455437 5.943431 5441.763245 -5634.769019 -193.005774 401.662608 -514.878642 -113.216035 -714.807705 724.525486 9.717781 -503.989233 515.123954 11.134721 1037.464073 -1043.440796 -5.976723</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">0.16956768696</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.242612815004</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.65154</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.24355739690800002</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1716.1731894660402</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">1-93</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">1-93</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
