<?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">1-3,5-17,22-27</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">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,18-21,28-31,34</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">32-33,35-36</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">37-41</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="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.56605618"
                        y3="-2.41679662"
                        z3="-0.98819886"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.70942916"
                        y3="-1.68806249"
                        z3="-0.75478336"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28783389"
                        y3="-1.83871593"
                        z3="-0.70066867"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.67737244"
                        y3="-2.14123232"
                        z3="-0.93650335"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.65372772"
                        y3="-0.358216"
                        z3="-0.29241432"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20675534"
                        y3="-0.50307778"
                        z3="-0.27900606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38776638"
                        y3="0.25064608"
                        z3="-0.09608597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.81931691"
                        y3="0.39754096"
                        z3="-0.0547968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.31682434"
                        y3="1.61955099"
                        z3="0.26916686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73330421"
                        y3="1.71318766"
                        z3="0.33704118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48722985"
                        y3="2.3291229"
                        z3="0.48593688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.07863011"
                        y3="0.1086551"
                        z3="-0.11667742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.11063545"
                        y3="1.5197062"
                        z3="0.16818525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.01969305"
                        y3="2.22495999"
                        z3="0.3770741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.88627301"
                        y3="-2.62339729"
                        z3="-0.80701129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14292512"
                        y3="-2.08138367"
                        z3="-0.40960884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.22265983"
                        y3="-0.66453176"
                        z3="-0.24522812"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03952776"
                        y3="3.27705846"
                        z3="0.6280249"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.43342787"
                        y3="3.37306722"
                        z3="0.77108252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.78697928"
                        y3="-0.06687523"
                        z3="-0.19717859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.63502539"
                        y3="2.28319587"
                        z3="0.517454"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.22576245"
                        y3="-2.99251168"
                        z3="-0.19055216"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.78667377"
                        y3="-3.96196232"
                        z3="-1.26965105"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.61910801"
                        y3="-3.75689488"
                        z3="-1.50107125"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.49381024"
                        y3="-4.48319968"
                        z3="-1.65268088"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.10706196"
                        y3="-4.27724677"
                        z3="-0.72154853"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.93148554"
                        y3="-4.74231256"
                        z3="-1.29516764"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92707203"
                        y3="-4.97424939"
                        z3="-0.59933513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.88816802"
                        y3="-5.75498484"
                        z3="-1.67732991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.54163296"
                        y3="-5.49524262"
                        z3="-2.03557195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58417287"
                        y3="-4.17458418"
                        z3="-1.75762898"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.54243129"
                        y3="-2.67785256"
                        z3="0.93452762"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.52089981"
                        y3="-2.1014887"
                        z3="-2.13338885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.06906741"
                        y3="2.0103964"
                        z3="0.25334226"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.74619835"
                        y3="0.19552789"
                        z3="-0.57141889"/>
                  <atom elementType="S"
                        id="a36"
                        x3="3.67108898"
                        y3="0.28200203"
                        z3="-2.67287701"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.21438631"
                        y3="-2.08924681"
                        z3="-2.58404377"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="6.06987944"
                        y3="-0.00540836"
                        z3="-3.09105296"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="6.27991146"
                        y3="-3.68526372"
                        z3="-0.43361772"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="7.92145837"
                        y3="-3.31785077"
                        z3="-3.48321059"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.8122154"
                        y3="-0.99882295"
                        z3="-0.14205315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a36" order="S"/>
                  <bond atomRefs2="a38 a36" order="S"/>
                  <bond atomRefs2="a39 a32" order="S"/>
                  <bond atomRefs2="a41 a35" order="S"/>
               </bondArray>
               <formula concise="C22H10Li5S4">
                  <atomArray count="22 10 5 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.2003999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S3.5Li.S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-24;;;;;;/h1-10H;;;;;;/rC22H10Li5S4/c23-31-24-28-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)29(27(28)31)30(25-31)26-31/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,36,35;37;38;39;40;41;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;/rA:41nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHS3S5HS3S3Li2Li2Li2LiLi3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;s35;s33s36;s33s36;s32s33;s33;s32s33s35;/rC:-1.5661,-2.4168,-.9882;-2.7094,-1.6881,-.7548;-.2878,-1.8387,-.7007;-3.6774,-2.1412,-.9365;-2.6537,-.3582,-.2924;-.2068,-.5031,-.279;-1.3878,.2506,-.0961;-3.8193,.3975,-.0548;-1.3168,1.6196,.2692;-3.7333,1.7132,.337;-2.4872,2.3291,.4859;1.0786,.1087,-.1167;1.1106,1.5197,.1682;-.0197,2.225,.3771;.8863,-2.6234,-.807;2.1429,-2.0814,-.4096;2.2227,-.6645,-.2452;.0395,3.2771,.628;-2.4334,3.3731,.7711;-4.787,-.0669,-.1972;-4.635,2.2832,.5175;3.2258,-2.9925,-.1906;.7867,-3.962,-1.2697;-1.6191,-3.7569,-1.5011;-.4938,-4.4832,-1.6527;3.1071,-4.2772,-.7215;1.9315,-4.7423,-1.2952;3.9271,-4.9742,-.5993;1.8882,-5.755,-1.6773;-.5416,-5.4952,-2.0356;-2.5842,-4.1746,-1.7576;4.5424,-2.6779,.9345;6.5209,-2.1015,-2.1334;2.0691,2.0104,.2533;3.7462,.1955,-.5714;3.6711,.282,-2.6729;4.2144,-2.0892,-2.584;6.0699,-.0054,-3.0911;6.2799,-3.6853,-.4336;7.9215,-3.3179,-3.4832;5.8122,-.9988,-.1421;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,40,39,37,38,41,32,35,36,33/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.3,28.3,29.3,30.3,31.5</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">22 10 4 5</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[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="241" startLine="241">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1027" startLine="1027">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.56605618"
                                 y3="-2.41679662"
                                 z3="-0.98819886"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.70942917"
                                 y3="-1.68806249"
                                 z3="-0.75478336"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.28783389"
                                 y3="-1.83871593"
                                 z3="-0.70066867"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.67737244"
                                 y3="-2.14123232"
                                 z3="-0.93650334"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.65372773"
                                 y3="-0.358216"
                                 z3="-0.29241433"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.20675534"
                                 y3="-0.50307778"
                                 z3="-0.27900606"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.38776639"
                                 y3="0.25064608"
                                 z3="-0.09608597"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.81931691"
                                 y3="0.39754096"
                                 z3="-0.0547968"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.31682434"
                                 y3="1.61955099"
                                 z3="0.26916686"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.73330421"
                                 y3="1.71318766"
                                 z3="0.33704118"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.48722985"
                                 y3="2.3291229"
                                 z3="0.48593688"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.07863012"
                                 y3="0.1086551"
                                 z3="-0.11667742"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.11063545"
                                 y3="1.51970619"
                                 z3="0.16818525"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.01969305"
                                 y3="2.22495999"
                                 z3="0.3770741"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.88627302"
                                 y3="-2.62339729"
                                 z3="-0.80701129"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.14292512"
                                 y3="-2.08138367"
                                 z3="-0.40960884"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.22265983"
                                 y3="-0.66453177"
                                 z3="-0.24522811"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.03952776"
                                 y3="3.27705846"
                                 z3="0.6280249"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.43342787"
                                 y3="3.37306722"
                                 z3="0.77108252"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.78697928"
                                 y3="-0.06687523"
                                 z3="-0.19717859"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.63502539"
                                 y3="2.28319586"
                                 z3="0.517454"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.22576245"
                                 y3="-2.99251168"
                                 z3="-0.19055216"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.78667377"
                                 y3="-3.96196232"
                                 z3="-1.26965105"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.61910801"
                                 y3="-3.75689488"
                                 z3="-1.50107125"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.49381024"
                                 y3="-4.48319968"
                                 z3="-1.65268088"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.10706196"
                                 y3="-4.27724677"
                                 z3="-0.72154852"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.93148554"
                                 y3="-4.74231256"
                                 z3="-1.29516763"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.92707203"
                                 y3="-4.97424939"
                                 z3="-0.59933513"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.88816802"
                                 y3="-5.75498484"
                                 z3="-1.67732991"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.54163296"
                                 y3="-5.49524262"
                                 z3="-2.03557195"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.58417287"
                                 y3="-4.17458418"
                                 z3="-1.75762898"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="4.54243129"
                                 y3="-2.67785256"
                                 z3="0.93452762"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="6.52089981"
                                 y3="-2.1014887"
                                 z3="-2.13338885"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.06906741"
                                 y3="2.0103964"
                                 z3="0.25334226"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="3.74619835"
                                 y3="0.19552789"
                                 z3="-0.57141889"/>
                           <atom elementType="S"
                                 id="a36"
                                 x3="3.67108898"
                                 y3="0.28200203"
                                 z3="-2.67287701"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="4.21438631"
                                 y3="-2.08924681"
                                 z3="-2.58404377"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="6.06987943"
                                 y3="-0.00540836"
                                 z3="-3.09105296"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="6.27991146"
                                 y3="-3.68526371"
                                 z3="-0.43361772"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="7.92145837"
                                 y3="-3.31785077"
                                 z3="-3.48321059"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="5.8122154"
                                 y3="-0.99882295"
                                 z3="-0.14205315"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a36" order="S"/>
                           <bond atomRefs2="a38 a36" order="S"/>
                           <bond atomRefs2="a39 a32" order="S"/>
                           <bond atomRefs2="a41 a35" order="S"/>
                        </bondArray>
                        <formula concise="C22H10Li5S4">
                           <atomArray count="22 10 5 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.2003999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H10S3.5Li.S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-24;;;;;;/h1-10H;;;;;;/rC22H10Li5S4/c23-31-24-28-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)29(27(28)31)30(25-31)26-31/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,36,35;37;38;39;40;41;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;/rA:41nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHS3S5HS3S3Li2Li2Li2LiLi3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;s35;s33s36;s33s36;s32s33;s33;s32s33s35;/rC:-1.5661,-2.4168,-.9882;-2.7094,-1.6881,-.7548;-.2878,-1.8387,-.7007;-3.6774,-2.1412,-.9365;-2.6537,-.3582,-.2924;-.2068,-.5031,-.279;-1.3878,.2506,-.0961;-3.8193,.3975,-.0548;-1.3168,1.6196,.2692;-3.7333,1.7132,.337;-2.4872,2.3291,.4859;1.0786,.1087,-.1167;1.1106,1.5197,.1682;-.0197,2.225,.3771;.8863,-2.6234,-.807;2.1429,-2.0814,-.4096;2.2227,-.6645,-.2452;.0395,3.2771,.628;-2.4334,3.3731,.7711;-4.787,-.0669,-.1972;-4.635,2.2832,.5175;3.2258,-2.9925,-.1906;.7867,-3.962,-1.2697;-1.6191,-3.7569,-1.5011;-.4938,-4.4832,-1.6527;3.1071,-4.2772,-.7215;1.9315,-4.7423,-1.2952;3.9271,-4.9742,-.5993;1.8882,-5.755,-1.6773;-.5416,-5.4952,-2.0356;-2.5842,-4.1746,-1.7576;4.5424,-2.6779,.9345;6.5209,-2.1015,-2.1334;2.0691,2.0104,.2533;3.7462,.1955,-.5714;3.6711,.282,-2.6729;4.2144,-2.0892,-2.584;6.0699,-.0054,-3.0911;6.2799,-3.6853,-.4336;7.9215,-3.3179,-3.4832;5.8122,-.9988,-.1421;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,40,39,37,38,41,32,35,36,33/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.3,28.3,29.3,30.3,31.5</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.12109115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.31093319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.43496080</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.91579029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29274189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.40021557</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   939 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.12109115</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.31093319</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.43496080</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.91579029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29274189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.40021557</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">2026-02-06T09:53:06.038</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5043">0.0646936629 0.0401314097 -0.0327975286 -0.0803234618 -0.0910926599 0.0006287734 0.0305205737 -0.0660438797 -0.0115700329 -0.0162106342 -0.0081088370 -0.0184117753 0.0410165299 0.0066412809 0.0194436268 -0.0117930245 -0.0205864496 -0.0239506783 -0.0153487487 0.0170465272 -0.0405643484 0.0255341013 -0.0083766521 0.0007223698 0.0623864350 -0.0619661800 0.0331689843 0.0250118278 -0.0023708060 -0.0805460708 0.0275732076 0.0355722027 0.0675652622 0.0182828819 0.0539341966 0.0702891699 -0.0090858140 -0.0056418377 -0.0081588623 0.0128939865 -0.0090946325 0.0595784062 -0.0173905483 -0.0390098758 -0.0781503278 0.0086154452 0.0380471142 -0.0452697468 0.1251423280 0.0295331955 -0.2497774314 -0.0276386740 -0.0345834147 -0.0232451026 0.0578451691 0.0181352510 -0.0290339442 0.0125716436 0.0655197368 -0.0011940413 0.0133006287 0.0034612188 0.0029826521 -0.0891557817 0.0192130600 0.0468984169 0.0122851301 0.0351522128 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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.00000 0 0 0 0 0 19.35486 30.85231 23.32056 38.23128 4.53017 63.66397 13.66158 10.05325 20.30533 16.31948 67.50699 36.27173 37.79059 35.04463 49.98415 65.14083 5.13432 39.13030 2.44118 26.46331 43.76069 249.52582 34.83508 184.70302 12.83932 84.20092 62.27785 31.96638 85.64330 25.89803 14.37644 14.80732 205.30433 164.00544 48.54920 31.12915 451.52866 31.85047 18.33713 22.84926 12.86987 15.20079 4.72553 9.74886 2.36992 12.09185 24.16315 36.15211 5.79206 4.96894 80.37708 29.46506 0.98006 26.38716 10.08376 20.16400 42.84198 3.56877 7.53694 4.51367 73.98756 32.79105 43.01753 20.73677 27.66385 5.61720 47.80812 14.50917 4.96902 10.26544 1.26911 2.05535 0.81617 73.84099 16.72319 47.69542 29.13844 18.53538 15.57831 48.80887 13.08456 2.39442 29.95581 15.75694 23.89089 42.39833 38.82853 8.60382 6.51822 1.70663 28.58480 3.33303 5.88803 8.25360 20.92589 4.95940 14.54154 85.85370 5.13854 21.41996 52.31034 14.34679 22.59226 18.55293 18.31602 6.65143 0.72793 26.69925 8.87740 3.18878 1.60652 9.46544 5.30488 20.89125 21.57986 45.11676 7.03753</array>
                     </module>
                  </module>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2471.358082024</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.2650923408</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-11-26T16:24:06.957</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.56605618"
                        y3="-2.41679662"
                        z3="-0.98819886"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.70942917"
                        y3="-1.68806249"
                        z3="-0.75478336"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28783389"
                        y3="-1.83871593"
                        z3="-0.70066867"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.67737244"
                        y3="-2.14123232"
                        z3="-0.93650334"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.65372773"
                        y3="-0.358216"
                        z3="-0.29241433"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20675534"
                        y3="-0.50307778"
                        z3="-0.27900606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38776639"
                        y3="0.25064608"
                        z3="-0.09608597"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.81931691"
                        y3="0.39754096"
                        z3="-0.0547968"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.31682434"
                        y3="1.61955099"
                        z3="0.26916686"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73330421"
                        y3="1.71318766"
                        z3="0.33704118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48722985"
                        y3="2.3291229"
                        z3="0.48593688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.07863012"
                        y3="0.1086551"
                        z3="-0.11667742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.11063545"
                        y3="1.51970619"
                        z3="0.16818525"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.01969305"
                        y3="2.22495999"
                        z3="0.3770741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.88627302"
                        y3="-2.62339729"
                        z3="-0.80701129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.14292512"
                        y3="-2.08138367"
                        z3="-0.40960884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.22265983"
                        y3="-0.66453177"
                        z3="-0.24522811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03952776"
                        y3="3.27705846"
                        z3="0.6280249"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.43342787"
                        y3="3.37306722"
                        z3="0.77108252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.78697928"
                        y3="-0.06687523"
                        z3="-0.19717859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.63502539"
                        y3="2.28319586"
                        z3="0.517454"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.22576245"
                        y3="-2.99251168"
                        z3="-0.19055216"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.78667377"
                        y3="-3.96196232"
                        z3="-1.26965105"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.61910801"
                        y3="-3.75689488"
                        z3="-1.50107125"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.49381024"
                        y3="-4.48319968"
                        z3="-1.65268088"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.10706196"
                        y3="-4.27724677"
                        z3="-0.72154852"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.93148554"
                        y3="-4.74231256"
                        z3="-1.29516763"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.92707203"
                        y3="-4.97424939"
                        z3="-0.59933513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.88816802"
                        y3="-5.75498484"
                        z3="-1.67732991"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.54163296"
                        y3="-5.49524262"
                        z3="-2.03557195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58417287"
                        y3="-4.17458418"
                        z3="-1.75762898"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.54243129"
                        y3="-2.67785256"
                        z3="0.93452762"/>
                  <atom elementType="S"
                        id="a33"
                        x3="6.52089981"
                        y3="-2.1014887"
                        z3="-2.13338885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.06906741"
                        y3="2.0103964"
                        z3="0.25334226"/>
                  <atom elementType="S"
                        id="a35"
                        x3="3.74619835"
                        y3="0.19552789"
                        z3="-0.57141889"/>
                  <atom elementType="S"
                        id="a36"
                        x3="3.67108898"
                        y3="0.28200203"
                        z3="-2.67287701"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.21438631"
                        y3="-2.08924681"
                        z3="-2.58404377"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="6.06987943"
                        y3="-0.00540836"
                        z3="-3.09105296"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="6.27991146"
                        y3="-3.68526371"
                        z3="-0.43361772"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="7.92145837"
                        y3="-3.31785077"
                        z3="-3.48321059"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="5.8122154"
                        y3="-0.99882295"
                        z3="-0.14205315"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a36" order="S"/>
                  <bond atomRefs2="a38 a36" order="S"/>
                  <bond atomRefs2="a39 a32" order="S"/>
                  <bond atomRefs2="a41 a35" order="S"/>
               </bondArray>
               <formula concise="C22H10Li5S4">
                  <atomArray count="22 10 5 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.2003999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S3.5Li.S/c23-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)25-24;;;;;;/h1-10H;;;;;;/rC22H10Li5S4/c23-31-24-28-16-9-7-12-4-5-14-10-13-3-1-2-11-6-8-15-20(17(11)13)19(14)18(12)21(16)22(15)29(27(28)31)30(25-31)26-31/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,32,36,35;37;38;39;40;41;33/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1;;;;;;/rA:41nC3C3C3HC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HHHHS3S5HS3S3Li2Li2Li2LiLi3/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;s17;s35;s33s36;s33s36;s32s33;s33;s32s33s35;/rC:-1.5661,-2.4168,-.9882;-2.7094,-1.6881,-.7548;-.2878,-1.8387,-.7007;-3.6774,-2.1412,-.9365;-2.6537,-.3582,-.2924;-.2068,-.5031,-.279;-1.3878,.2506,-.0961;-3.8193,.3975,-.0548;-1.3168,1.6196,.2692;-3.7333,1.7132,.337;-2.4872,2.3291,.4859;1.0786,.1087,-.1167;1.1106,1.5197,.1682;-.0197,2.225,.3771;.8863,-2.6234,-.807;2.1429,-2.0814,-.4096;2.2227,-.6645,-.2452;.0395,3.2771,.628;-2.4334,3.3731,.7711;-4.787,-.0669,-.1972;-4.635,2.2832,.5175;3.2258,-2.9925,-.1906;.7867,-3.962,-1.2697;-1.6191,-3.7569,-1.5011;-.4938,-4.4832,-1.6527;3.1071,-4.2772,-.7215;1.9315,-4.7423,-1.2952;3.9271,-4.9742,-.5993;1.8882,-5.755,-1.6773;-.5416,-5.4952,-2.0356;-2.5842,-4.1746,-1.7576;4.5424,-2.6779,.9345;6.5209,-2.1015,-2.1334;2.0691,2.0104,.2533;3.7462,.1955,-.5714;3.6711,.282,-2.6729;4.2144,-2.0892,-2.584;6.0699,-.0054,-3.0911;6.2799,-3.6853,-.4336;7.9215,-3.3179,-3.4832;5.8122,-.9988,-.1421;/R:/0/N:10,11,8,25,24,14,27,13,26,2,9,23,5,1,12,22,7,15,3,6,16,17,40,39,37,38,41,32,35,36,33/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.3,28.3,29.3,30.3,31.5</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">467</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">110</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">467</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">110</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">1586</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">660</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">4757.63</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">1376.52</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3255.44</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.034593</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.034071</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-1.000522</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2471.3580820243574</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2471.3557264751</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.2002046574</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1978491081</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-41</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">221.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-220.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">644.389654 -629.290824 15.098830 -506.695959 500.279081 -6.416878 -309.447641 302.587841 -6.859801</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">45.1979</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-22.070802</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">310.784535</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9600.464418 -9489.436616 111.027802 4542.353016 -4616.146848 -73.793832 1356.518945 -1459.965321 -103.446376 -2995.270849 2906.461724 -88.809125 -1949.025970 1856.603216 -92.422754 1249.264961 -1201.721270 47.543691</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">0.208908761502</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.29158253088999997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.73633</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.29252711279399995</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2471.149173262498</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">1-110</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">1-110</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
