<?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">17-19,26-27,29,32</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">28,30-31,33-34</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">35-41</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="-1.28284795"
                        y3="-2.41848243"
                        z3="-0.79253121"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.44154272"
                        y3="-1.7471344"
                        z3="-0.65212103"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0160648"
                        y3="-1.84483439"
                        z3="-0.73287112"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.37099853"
                        y3="-0.39682146"
                        z3="-0.48443445"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06985769"
                        y3="-0.45205285"
                        z3="-0.53253544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12610357"
                        y3="0.28457907"
                        z3="-0.42551795"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5294938"
                        y3="0.25885967"
                        z3="-0.39165566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10441137"
                        y3="1.67762161"
                        z3="-0.23255117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4938134"
                        y3="1.60711432"
                        z3="-0.23810787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35024213"
                        y3="2.34308343"
                        z3="-0.14938128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31950505"
                        y3="0.16615878"
                        z3="-0.39152336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.31327295"
                        y3="1.57175322"
                        z3="-0.18649248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.15674068"
                        y3="2.30311344"
                        z3="-0.12807179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.14917687"
                        y3="-2.6354803"
                        z3="-0.8725424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.44406172"
                        y3="-2.00652067"
                        z3="-0.83005711"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51389131"
                        y3="-0.62821993"
                        z3="-0.42732005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.20641458"
                        y3="3.37559882"
                        z3="0.0128184"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39977483"
                        y3="3.41428881"
                        z3="-0.0108954"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.46183469"
                        y3="2.09035766"
                        z3="-0.16566928"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5600086"
                        y3="-2.83617268"
                        z3="-1.18172187"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.99478369"
                        y3="-4.03325704"
                        z3="-1.02850498"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.36177375"
                        y3="-3.75900397"
                        z3="-0.97990439"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.30887516"
                        y3="-4.61947268"
                        z3="-1.06027018"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.37571432"
                        y3="-4.23117512"
                        z3="-1.24040766"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.14958286"
                        y3="-4.83136815"
                        z3="-1.14567017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24841052"
                        y3="-4.84673335"
                        z3="-1.41765084"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.05167747"
                        y3="-5.90556093"
                        z3="-1.21291536"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.63908923"
                        y3="-6.26435129"
                        z3="-1.18409857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.27929034"
                        y3="-4.17827703"
                        z3="-1.06026838"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.14833302"
                        y3="-2.29633374"
                        z3="-1.7284964"/>
                  <atom elementType="S"
                        id="a31"
                        x3="-5.89392263"
                        y3="-2.50099922"
                        z3="-0.64667673"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26052874"
                        y3="2.08167866"
                        z3="-0.07998129"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.95519325"
                        y3="0.14203898"
                        z3="0.22280667"/>
                  <atom elementType="S"
                        id="a34"
                        x3="-7.28440317"
                        y3="0.8624687"
                        z3="0.76626811"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-7.78365562"
                        y3="-1.22743866"
                        z3="-0.10143809"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="-5.42556958"
                        y3="-0.30672777"
                        z3="0.15475748"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-7.68112553"
                        y3="2.23790845"
                        z3="-0.94233439"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.17096913"
                        y3="-1.59173092"
                        z3="-1.88726019"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.53938927"
                        y3="-1.60466432"
                        z3="0.49886754"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.93597694"
                        y3="0.05457909"
                        z3="-1.93212858"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-3.94184855"
                        y3="-2.70203179"
                        z3="0.52890834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a38 a2" order="S"/>
                  <bond atomRefs2="a41 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S5">
                  <atomArray count="19 7 7 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.1353999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.7Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;/h1-6,22H;;;;;;;;;/q-1;;;;;;;+1;;/rC19H7Li7N3S5/c20-33-25-26(33)28-6-5-7-1-2-8-12-11(7)19(28)29(21-34(25,26)22-29)17-15(12)13-9(18(30)27-17)3-4-10-14(13)16(8)32-23-31(10)24-32/h1-6,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;37;38;39;40;41;36;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21.2,23.1,24.1,25.1;;;;;;;;;/rA:41nC3N4C3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3SHS3S3Li3Li4LiLi2Li2Li2Li2/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;s20;;s12;s16;;s31s34;s7s31s34s35;s34;s2s31;s30s33;s30s33;s2s31;/rC:-1.2828,-2.4185,-.7925;-2.4415,-1.7471,-.6521;-.0161,-1.8448,-.7329;-2.371,-.3968,-.4844;.0699,-.4521,-.5325;-1.1261,.2846,-.4255;-3.5295,.2589,-.3917;-1.1044,1.6776,-.2326;-3.4938,1.6071,-.2381;-2.3502,2.3431,-.1494;1.3195,.1662,-.3915;1.3133,1.5718,-.1865;.1567,2.3031,-.1281;1.1492,-2.6355,-.8725;2.4441,-2.0065,-.8301;2.5139,-.6282,-.4273;.2064,3.3756,.0128;-2.3998,3.4143,-.0109;-4.4618,2.0904,-.1657;3.56,-2.8362,-1.1817;.9948,-4.0333,-1.0285;-1.3618,-3.759,-.9799;-.3089,-4.6195,-1.0603;3.3757,-4.2312,-1.2404;2.1496,-4.8314,-1.1457;4.2484,-4.8467,-1.4177;2.0517,-5.9056,-1.2129;-.6391,-6.2644,-1.1841;-2.2793,-4.1783,-1.0603;5.1483,-2.2963,-1.7285;-5.8939,-2.501,-.6467;2.2605,2.0817,-.08;3.9552,.142,.2228;-7.2844,.8625,.7663;-7.7837,-1.2274,-.1014;-5.4256,-.3067,.1548;-7.6811,2.2379,-.9423;-4.171,-1.5917,-1.8873;5.5394,-1.6047,.4989;4.936,.0546,-1.9321;-3.9418,-2.702,.5289;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,38,41,39,40,35,36,22,7,2,28,30,33,34,31/E:(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,25.3,26.4,29.4,30.1,31.3,32.3,33.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 7</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="243" startLine="243">
                     <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="1109" startLine="1109">
                     <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="-1.28284795"
                                 y3="-2.41848242"
                                 z3="-0.79253121"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.44154272"
                                 y3="-1.7471344"
                                 z3="-0.65212103"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0160648"
                                 y3="-1.84483439"
                                 z3="-0.73287112"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.37099853"
                                 y3="-0.39682146"
                                 z3="-0.48443444"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.06985769"
                                 y3="-0.45205285"
                                 z3="-0.53253544"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.12610357"
                                 y3="0.28457907"
                                 z3="-0.42551795"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.5294938"
                                 y3="0.25885967"
                                 z3="-0.39165566"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.10441138"
                                 y3="1.67762161"
                                 z3="-0.23255117"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.49381341"
                                 y3="1.60711432"
                                 z3="-0.23810787"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.35024213"
                                 y3="2.34308343"
                                 z3="-0.14938129"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.31950505"
                                 y3="0.16615878"
                                 z3="-0.39152336"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.31327295"
                                 y3="1.57175322"
                                 z3="-0.18649248"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.15674068"
                                 y3="2.30311344"
                                 z3="-0.12807179"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.14917687"
                                 y3="-2.6354803"
                                 z3="-0.8725424"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.44406172"
                                 y3="-2.00652067"
                                 z3="-0.8300571"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.51389132"
                                 y3="-0.62821993"
                                 z3="-0.42732005"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.20641457"
                                 y3="3.37559882"
                                 z3="0.0128184"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.39977483"
                                 y3="3.41428881"
                                 z3="-0.0108954"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.4618347"
                                 y3="2.09035766"
                                 z3="-0.16566928"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5600086"
                                 y3="-2.83617268"
                                 z3="-1.18172186"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.99478369"
                                 y3="-4.03325704"
                                 z3="-1.02850498"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.36177375"
                                 y3="-3.75900397"
                                 z3="-0.97990439"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.30887516"
                                 y3="-4.61947268"
                                 z3="-1.06027018"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.37571432"
                                 y3="-4.23117512"
                                 z3="-1.24040766"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.14958286"
                                 y3="-4.83136815"
                                 z3="-1.14567017"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.24841052"
                                 y3="-4.84673335"
                                 z3="-1.41765084"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.05167746"
                                 y3="-5.90556093"
                                 z3="-1.21291536"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="-0.63908923"
                                 y3="-6.26435129"
                                 z3="-1.18409857"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.27929034"
                                 y3="-4.17827703"
                                 z3="-1.06026838"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.14833302"
                                 y3="-2.29633374"
                                 z3="-1.7284964"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="-5.89392263"
                                 y3="-2.50099922"
                                 z3="-0.64667673"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.26052874"
                                 y3="2.08167866"
                                 z3="-0.07998129"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="3.95519325"
                                 y3="0.14203899"
                                 z3="0.22280667"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="-7.28440318"
                                 y3="0.8624687"
                                 z3="0.76626811"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="-7.78365562"
                                 y3="-1.22743866"
                                 z3="-0.10143809"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="-5.42556958"
                                 y3="-0.30672776"
                                 z3="0.15475748"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="-7.68112553"
                                 y3="2.23790845"
                                 z3="-0.94233439"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="-4.17096913"
                                 y3="-1.59173092"
                                 z3="-1.88726019"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="5.53938927"
                                 y3="-1.60466432"
                                 z3="0.49886755"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="4.93597694"
                                 y3="0.05457909"
                                 z3="-1.93212858"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="-3.94184855"
                                 y3="-2.70203179"
                                 z3="0.52890834"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" 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 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a30 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a38 a2" order="S"/>
                           <bond atomRefs2="a41 a2" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li7N3S5">
                           <atomArray count="19 7 7 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">479.1353999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S3.7Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;/h1-6,22H;;;;;;;;;/q-1;;;;;;;+1;;/rC19H7Li7N3S5/c20-33-25-26(33)28-6-5-7-1-2-8-12-11(7)19(28)29(21-34(25,26)22-29)17-15(12)13-9(18(30)27-17)3-4-10-14(13)16(8)32-23-31(10)24-32/h1-6,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;37;38;39;40;41;36;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21.2,23.1,24.1,25.1;;;;;;;;;/rA:41nC3N4C3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3SHS3S3Li3Li4LiLi2Li2Li2Li2/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;s20;;s12;s16;;s31s34;s7s31s34s35;s34;s2s31;s30s33;s30s33;s2s31;/rC:-1.2828,-2.4185,-.7925;-2.4415,-1.7471,-.6521;-.0161,-1.8448,-.7329;-2.371,-.3968,-.4844;.0699,-.4521,-.5325;-1.1261,.2846,-.4255;-3.5295,.2589,-.3917;-1.1044,1.6776,-.2326;-3.4938,1.6071,-.2381;-2.3502,2.3431,-.1494;1.3195,.1662,-.3915;1.3133,1.5718,-.1865;.1567,2.3031,-.1281;1.1492,-2.6355,-.8725;2.4441,-2.0065,-.8301;2.5139,-.6282,-.4273;.2064,3.3756,.0128;-2.3998,3.4143,-.0109;-4.4618,2.0904,-.1657;3.56,-2.8362,-1.1817;.9948,-4.0333,-1.0285;-1.3618,-3.759,-.9799;-.3089,-4.6195,-1.0603;3.3757,-4.2312,-1.2404;2.1496,-4.8314,-1.1457;4.2484,-4.8467,-1.4177;2.0517,-5.9056,-1.2129;-.6391,-6.2644,-1.1841;-2.2793,-4.1783,-1.0603;5.1483,-2.2963,-1.7285;-5.8939,-2.501,-.6467;2.2605,2.0817,-.08;3.9552,.142,.2228;-7.2844,.8625,.7663;-7.7837,-1.2274,-.1014;-5.4256,-.3067,.1548;-7.6811,2.2379,-.9423;-4.171,-1.5917,-1.8873;5.5394,-1.6047,.4989;4.936,.0546,-1.9321;-3.9418,-2.702,.5289;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,38,41,39,40,35,36,22,7,2,28,30,33,34,31/E:(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,25.3,26.4,29.4,30.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.16139640</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.67276338</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.10917032</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.09456196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.66674947</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.11010519</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   923 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">-1.16139640</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.67276338</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.10917032</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.09456196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.66674947</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.11010519</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">2026-01-31T23:50:27.402</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5043">0.0139719075 -0.0201041685 0.0337811906 0.0274270337 -0.0821427964 0.1279867593 0.0014074420 0.0164557328 0.0042840524 0.0043354348 0.0035872135 0.0297583573 0.0116283286 0.0102684484 -0.0051588218 -0.0141865688 0.0032884146 -0.0248342635 0.0018889096 0.0022936172 -0.0262486616 -0.0013614527 -0.0134956737 -0.0028152752 0.0342462694 0.0482565440 -0.0654015177 -0.0867885922 0.0297669024 -0.0143129006 -0.0077998861 -0.0119135723 0.0856947007 -0.0595997963 -0.0347633229 -0.0192826440 0.0668175179 -0.0341901428 -0.0349842179 0.0564768631 -0.0041483801 0.0715313767 -0.0436693405 -0.0099167531 0.0074768757 0.0418551324 0.0051973689 0.0340623826 -0.0062691659 -0.0148480768 -0.0169023317 0.0061037565 0.0117123135 -0.1103909599 -0.0460867081 -0.0342729238 -0.1364816541 -0.0616531499 -0.0571722674 -0.0569763898 -0.0403644880 -0.1781932127 0.0180114072 -0.0448038335 -0.0423510943 -0.0145501185 -0.1576457747 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                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">-36.28 -0.00 -0.00 -0.00 0.0000 0.0000 0.0000 25.35 33.23 43.29 58.32 65.33 66.30 69.19 75.47 87.13 94.73 97.30 137.04 148.83 157.33 168.45 181.89 195.74 201.47 207.95 209.90 217.07 243.33 245.53 255.08 269.76 287.24 318.05 328.50 337.03 343.54 348.52 354.44 360.90 364.29 376.56 384.13 397.08 411.02 414.45 424.02 438.76 454.14 460.99 480.21 486.06 514.88 526.49 538.11 544.27 547.78 566.98 574.59 605.26 612.55 629.04 659.95 666.89 686.72 700.74 709.77 735.18 754.08 775.22 778.77 790.61 830.36 832.59 850.00 858.74 887.14 901.22 903.15 944.68 987.41 997.22 1022.91 1034.26 1059.68 1083.10 1144.60 1159.82 1170.88 1188.98 1210.28 1243.66 1261.06 1290.50 1318.96 1330.39 1339.12 1345.90 1349.90 1377.32 1414.60 1439.90 1452.78 1469.61 1484.75 1491.60 1516.95 1561.59 1575.19 1592.41 1613.49 1631.13 1639.75 1673.39 1696.35 1714.89 3245.74 3266.69 3267.80 3290.28 3291.87 3296.25 3636.40</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.00000 0.00000 0.00000 0.00000 0 0 0 4.55869 7.28438 3.41452 8.42294 42.71917 5.42725 6.67345 57.10752 9.51603 34.61772 71.22244 70.13730 37.81737 161.56861 18.14386 7.87751 58.93150 30.36870 19.22981 13.95983 35.96582 14.55077 32.34864 135.13851 71.95474 38.50790 16.17381 31.07916 84.84899 178.43061 28.71548 124.83757 61.37970 246.60248 3.51414 28.61930 117.56931 105.56617 119.01287 42.84128 161.97974 229.30580 2.56224 215.58620 172.06252 16.68695 140.74731 8.38088 35.13957 22.64294 52.32686 144.21349 12.77657 39.19349 21.88683 21.09914 52.81073 98.24369 12.26627 72.76287 64.11923 174.28248 54.55396 15.92783 101.03100 12.78151 37.79338 66.40231 8.50084 75.52429 11.00281 32.44856 24.56377 228.98220 9.21031 0.35671 1.09975 35.59927 192.37134 622.84885 43.90174 148.59930 17.50186 215.77390 432.55127 912.10013 52.12661 130.70198 20.20227 1338.09309 247.94177 404.39460 188.61623 212.63270 234.69278 185.15286 802.85665 21.61556 68.15204 95.62266 72.74379 451.46220 61.68748 39.41333 318.08328 624.31901 186.97775 519.39305 1121.67925 19.37958 28.63646 15.50997 18.36839 6.04198 2.45189 146.37330</array>
                     </module>
                  </module>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2932.454329170</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.23359358133999997</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-11-27T00:00:32.692</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.28284795"
                        y3="-2.41848242"
                        z3="-0.79253121"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.44154272"
                        y3="-1.7471344"
                        z3="-0.65212103"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0160648"
                        y3="-1.84483439"
                        z3="-0.73287112"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.37099853"
                        y3="-0.39682146"
                        z3="-0.48443444"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.06985769"
                        y3="-0.45205285"
                        z3="-0.53253544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12610357"
                        y3="0.28457907"
                        z3="-0.42551795"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5294938"
                        y3="0.25885967"
                        z3="-0.39165566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10441138"
                        y3="1.67762161"
                        z3="-0.23255117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.49381341"
                        y3="1.60711432"
                        z3="-0.23810787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35024213"
                        y3="2.34308343"
                        z3="-0.14938129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31950505"
                        y3="0.16615878"
                        z3="-0.39152336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.31327295"
                        y3="1.57175322"
                        z3="-0.18649248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.15674068"
                        y3="2.30311344"
                        z3="-0.12807179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.14917687"
                        y3="-2.6354803"
                        z3="-0.8725424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.44406172"
                        y3="-2.00652067"
                        z3="-0.8300571"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51389132"
                        y3="-0.62821993"
                        z3="-0.42732005"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.20641457"
                        y3="3.37559882"
                        z3="0.0128184"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39977483"
                        y3="3.41428881"
                        z3="-0.0108954"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.4618347"
                        y3="2.09035766"
                        z3="-0.16566928"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5600086"
                        y3="-2.83617268"
                        z3="-1.18172186"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.99478369"
                        y3="-4.03325704"
                        z3="-1.02850498"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.36177375"
                        y3="-3.75900397"
                        z3="-0.97990439"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.30887516"
                        y3="-4.61947268"
                        z3="-1.06027018"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.37571432"
                        y3="-4.23117512"
                        z3="-1.24040766"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.14958286"
                        y3="-4.83136815"
                        z3="-1.14567017"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.24841052"
                        y3="-4.84673335"
                        z3="-1.41765084"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.05167746"
                        y3="-5.90556093"
                        z3="-1.21291536"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.63908923"
                        y3="-6.26435129"
                        z3="-1.18409857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.27929034"
                        y3="-4.17827703"
                        z3="-1.06026838"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.14833302"
                        y3="-2.29633374"
                        z3="-1.7284964"/>
                  <atom elementType="S"
                        id="a31"
                        x3="-5.89392263"
                        y3="-2.50099922"
                        z3="-0.64667673"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.26052874"
                        y3="2.08167866"
                        z3="-0.07998129"/>
                  <atom elementType="S"
                        id="a33"
                        x3="3.95519325"
                        y3="0.14203899"
                        z3="0.22280667"/>
                  <atom elementType="S"
                        id="a34"
                        x3="-7.28440318"
                        y3="0.8624687"
                        z3="0.76626811"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="-7.78365562"
                        y3="-1.22743866"
                        z3="-0.10143809"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="-5.42556958"
                        y3="-0.30672776"
                        z3="0.15475748"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-7.68112553"
                        y3="2.23790845"
                        z3="-0.94233439"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.17096913"
                        y3="-1.59173092"
                        z3="-1.88726019"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.53938927"
                        y3="-1.60466432"
                        z3="0.49886755"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="4.93597694"
                        y3="0.05457909"
                        z3="-1.93212858"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-3.94184855"
                        y3="-2.70203179"
                        z3="0.52890834"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" 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 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a38 a2" order="S"/>
                  <bond atomRefs2="a41 a2" order="S"/>
               </bondArray>
               <formula concise="C19H7Li7N3S5">
                  <atomArray count="19 7 7 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">479.1353999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.7Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;/h1-6,22H;;;;;;;;;/q-1;;;;;;;+1;;/rC19H7Li7N3S5/c20-33-25-26(33)28-6-5-7-1-2-8-12-11(7)19(28)29(21-34(25,26)22-29)17-15(12)13-9(18(30)27-17)3-4-10-14(13)16(8)32-23-31(10)24-32/h1-6,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;37;38;39;40;41;36;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21.2,23.1,24.1,25.1;;;;;;;;;/rA:41nC3N4C3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3SHS3S3Li3Li4LiLi2Li2Li2Li2/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;s20;;s12;s16;;s31s34;s7s31s34s35;s34;s2s31;s30s33;s30s33;s2s31;/rC:-1.2828,-2.4185,-.7925;-2.4415,-1.7471,-.6521;-.0161,-1.8448,-.7329;-2.371,-.3968,-.4844;.0699,-.4521,-.5325;-1.1261,.2846,-.4255;-3.5295,.2589,-.3917;-1.1044,1.6776,-.2326;-3.4938,1.6071,-.2381;-2.3502,2.3431,-.1494;1.3195,.1662,-.3915;1.3133,1.5718,-.1865;.1567,2.3031,-.1281;1.1492,-2.6355,-.8725;2.4441,-2.0065,-.8301;2.5139,-.6282,-.4273;.2064,3.3756,.0128;-2.3998,3.4143,-.0109;-4.4618,2.0904,-.1657;3.56,-2.8362,-1.1817;.9948,-4.0333,-1.0285;-1.3618,-3.759,-.9799;-.3089,-4.6195,-1.0603;3.3757,-4.2312,-1.2404;2.1496,-4.8314,-1.1457;4.2484,-4.8467,-1.4177;2.0517,-5.9056,-1.2129;-.6391,-6.2644,-1.1841;-2.2793,-4.1783,-1.0603;5.1483,-2.2963,-1.7285;-5.8939,-2.501,-.6467;2.2605,2.0817,-.08;3.9552,.142,.2228;-7.2844,.8625,.7663;-7.7837,-1.2274,-.1014;-5.4256,-.3067,.1548;-7.6811,2.2379,-.9423;-4.171,-1.5917,-1.8873;5.5394,-1.6047,.4989;4.936,.0546,-1.9321;-3.9418,-2.702,.5289;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,37,38,41,39,40,35,36,22,7,2,28,30,33,34,31/E:(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2,24.2,25.3,26.4,29.4,30.1,31.3,32.3,33.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">497</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">122</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">497</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">122</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">1629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">728</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">4951.93</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">1539.80</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3556.53</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.045182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.042915</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002267</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2932.4543291702071</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2932.4578622080</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1962251585</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1997581964</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 17-19,26,27,29,32 28,30,31,33,34 35-41</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81850853</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">243.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-243.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-265.978556 268.832221 2.853665 -648.020122 654.610357 6.590235 -269.755562 267.354729 -2.400833</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">19.2467</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-153.489792</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">140.793664</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12295.714996 -12398.287078 -102.572082 6677.257578 -6882.631135 -205.373557 679.763639 -832.287377 -152.523737 -962.480497 937.226909 -25.253588 -626.815704 671.427995 44.612291 1576.205197 -1612.768603 -36.563406</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">0.17294989958399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.263580247994</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.80640</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.26452482989799997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2932.281379270416</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">1-122</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">1-121</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
