<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,9-17</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,8</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">7,18-21,23</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">22,26,29,32,35</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">24-25,27-28,30-31,33-34,36-37</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="1.69886614"
                        y3="0.35703079"
                        z3="-1.85892442"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.63859687"
                        y3="-0.25540635"
                        z3="-1.39414928"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.10032611"
                        y3="1.6559619"
                        z3="-1.47371374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14708518"
                        y3="0.41149687"
                        z3="-0.51225236"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30567896"
                        y3="2.32519529"
                        z3="-0.52176685"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14566057"
                        y3="1.69283482"
                        z3="-0.05294294"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.30734881"
                        y3="-0.19962646"
                        z3="-2.56447592"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.24004222"
                        y3="-0.22098271"
                        z3="-0.04014012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68332265"
                        y3="2.32256315"
                        z3="0.91231481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08869288"
                        y3="0.33860498"
                        z3="0.86179243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81621806"
                        y3="1.6140298"
                        z3="1.33340347"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.69179904"
                        y3="3.57902287"
                        z3="0.01472774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.86294373"
                        y3="4.25342865"
                        z3="1.00841852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.29217766"
                        y3="3.60591138"
                        z3="1.39212462"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.29087562"
                        y3="2.26812718"
                        z3="-1.90081009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66355681"
                        y3="3.48918592"
                        z3="-1.3582739"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.90273591"
                        y3="4.19934145"
                        z3="-0.39076173"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.92168065"
                        y3="1.76716961"
                        z3="-2.62748511"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.6032944"
                        y3="3.91153248"
                        z3="-1.70323524"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.95914679"
                        y3="4.05961597"
                        z3="2.12295913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48996658"
                        y3="2.04947681"
                        z3="2.05879125"/>
                  <atom elementType="S"
                        id="a22"
                        x3="-3.45201632"
                        y3="-0.58325867"
                        z3="1.40022558"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37446538"
                        y3="-1.22111593"
                        z3="-0.309552"/>
                  <atom elementType="Li"
                        id="a24"
                        x3="2.35615079"
                        y3="5.73087852"
                        z3="0.94629844"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="-3.18969647"
                        y3="-2.94528951"
                        z3="0.6101474"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-1.23445734"
                        y3="-3.42734312"
                        z3="-0.61486909"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="0.79124632"
                        y3="-2.3362446"
                        z3="-1.21158073"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="0.52281356"
                        y3="-4.15013161"
                        z3="0.72887379"/>
                  <atom elementType="S"
                        id="a29"
                        x3="2.45703401"
                        y3="-2.97264864"
                        z3="0.32165394"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="2.25746073"
                        y3="-1.06139287"
                        z3="1.64926959"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="-3.08943663"
                        y3="-3.87766582"
                        z3="-1.92226106"/>
                  <atom elementType="S"
                        id="a32"
                        x3="-5.05716051"
                        y3="-3.26014055"
                        z3="-0.85444044"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="-6.81114943"
                        y3="-4.58431956"
                        z3="-0.32364925"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.32366432"
                        y3="-1.57857441"
                        z3="0.2477158"/>
                  <atom elementType="S"
                        id="a35"
                        x3="4.15776054"
                        y3="0.22426901"
                        z3="1.68861623"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="3.74224991"
                        y3="2.23050396"
                        z3="0.81356825"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-4.92577965"
                        y3="-0.99736469"
                        z3="-0.51423209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a25 a22" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a2" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a22" order="S"/>
               </bondArray>
               <formula concise="C14H6Li10N2S5">
                  <atomArray count="14 6 10 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.89819999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S.10Li.4S/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;;;;;;;;;;;;;/h1,3,5-7,16H;;;;;;;;;;;;;;/q-1;;;;;;;;;;+1;;;;/rC14H6Li10N2S5/c15-28-21-22(28)31(21)20-30-19-29(16)18-27(24(29)30)10-4-7-3-9-13-8(17-9)2-1-6-5-26(23(30)31)14(25-10)12(7)11(6)13/h1-5,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,22;24;25;28;30;31;33;34;36;37;27;26;29;32;35/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1;;;;;;;;;;;;;;/rA:37nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3HLi2Li3SLi3Li2SLi3Li2SLiLi3S3LiLi2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s10;s8;s13s17;s22;s25;s2s26;s26;s27s28;s29;s26;s25s31;s32;s29s30;s30s34;s35;s22s32;/rC:1.6989,.357,-1.8589;.6386,-.2554,-1.3941;2.1003,1.656,-1.4737;-.1471,.4115,-.5123;1.3057,2.3252,-.5218;.1457,1.6928,-.0529;2.3073,-.1996,-2.5645;-1.24,-.221,-.0401;-.6833,2.3226,.9123;-2.0887,.3386,.8618;-1.8162,1.614,1.3334;1.6918,3.579,.0147;.8629,4.2534,1.0084;-.2922,3.6059,1.3921;3.2909,2.2681,-1.9008;3.6636,3.4892,-1.3583;2.9027,4.1993,-.3908;3.9217,1.7672,-2.6275;4.6033,3.9115,-1.7032;-.9591,4.0596,2.123;-2.49,2.0495,2.0588;-3.452,-.5833,1.4002;-1.3745,-1.2211,-.3096;2.3562,5.7309,.9463;-3.1897,-2.9453,.6101;-1.2345,-3.4273,-.6149;.7912,-2.3362,-1.2116;.5228,-4.1501,.7289;2.457,-2.9726,.3217;2.2575,-1.0614,1.6493;-3.0894,-3.8777,-1.9223;-5.0572,-3.2601,-.8544;-6.8111,-4.5843,-.3236;4.3237,-1.5786,.2477;4.1578,.2243,1.6886;3.7422,2.2305,.8136;-4.9258,-.9974,-.5142;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,36,33,24,37,31,28,30,34,27,25,8,2,22,35,32,26,29/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.3,22.3,23.3,24.3,27.3,28.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">14 2 6 5 10</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="239" startLine="239">
                     <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="1081" startLine="1081">
                     <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="1.69886614"
                                 y3="0.35703078"
                                 z3="-1.85892442"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.63859688"
                                 y3="-0.25540635"
                                 z3="-1.39414929"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.10032611"
                                 y3="1.6559619"
                                 z3="-1.47371374"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.14708518"
                                 y3="0.41149687"
                                 z3="-0.51225236"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.30567896"
                                 y3="2.32519529"
                                 z3="-0.52176685"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.14566057"
                                 y3="1.69283482"
                                 z3="-0.05294294"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.30734881"
                                 y3="-0.19962646"
                                 z3="-2.56447592"/>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.24004221"
                                 y3="-0.22098271"
                                 z3="-0.04014012"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.68332265"
                                 y3="2.32256315"
                                 z3="0.91231481"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.08869288"
                                 y3="0.33860498"
                                 z3="0.86179243"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.81621806"
                                 y3="1.6140298"
                                 z3="1.33340347"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.69179904"
                                 y3="3.57902287"
                                 z3="0.01472774"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.86294373"
                                 y3="4.25342865"
                                 z3="1.00841851"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.29217767"
                                 y3="3.60591138"
                                 z3="1.39212461"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.29087562"
                                 y3="2.26812718"
                                 z3="-1.90081009"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.66355681"
                                 y3="3.48918592"
                                 z3="-1.3582739"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.90273591"
                                 y3="4.19934146"
                                 z3="-0.39076173"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.92168065"
                                 y3="1.76716961"
                                 z3="-2.62748511"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.6032944"
                                 y3="3.91153248"
                                 z3="-1.70323524"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.9591468"
                                 y3="4.05961597"
                                 z3="2.12295913"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.48996658"
                                 y3="2.04947681"
                                 z3="2.05879125"/>
                           <atom elementType="S"
                                 id="a22"
                                 x3="-3.45201632"
                                 y3="-0.58325867"
                                 z3="1.40022558"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.37446538"
                                 y3="-1.22111593"
                                 z3="-0.309552"/>
                           <atom elementType="Li"
                                 id="a24"
                                 x3="2.35615079"
                                 y3="5.73087852"
                                 z3="0.94629844"/>
                           <atom elementType="Li"
                                 id="a25"
                                 x3="-3.18969647"
                                 y3="-2.94528951"
                                 z3="0.6101474"/>
                           <atom elementType="S"
                                 id="a26"
                                 x3="-1.23445734"
                                 y3="-3.42734312"
                                 z3="-0.61486909"/>
                           <atom elementType="Li"
                                 id="a27"
                                 x3="0.79124632"
                                 y3="-2.3362446"
                                 z3="-1.21158074"/>
                           <atom elementType="Li"
                                 id="a28"
                                 x3="0.52281356"
                                 y3="-4.15013161"
                                 z3="0.72887379"/>
                           <atom elementType="S"
                                 id="a29"
                                 x3="2.45703402"
                                 y3="-2.97264864"
                                 z3="0.32165394"/>
                           <atom elementType="Li"
                                 id="a30"
                                 x3="2.25746073"
                                 y3="-1.06139287"
                                 z3="1.64926959"/>
                           <atom elementType="Li"
                                 id="a31"
                                 x3="-3.08943663"
                                 y3="-3.87766581"
                                 z3="-1.92226105"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="-5.05716051"
                                 y3="-3.26014055"
                                 z3="-0.85444044"/>
                           <atom elementType="Li"
                                 id="a33"
                                 x3="-6.81114943"
                                 y3="-4.58431956"
                                 z3="-0.32364926"/>
                           <atom elementType="Li"
                                 id="a34"
                                 x3="4.32366432"
                                 y3="-1.57857441"
                                 z3="0.2477158"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="4.15776054"
                                 y3="0.22426901"
                                 z3="1.68861623"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="3.74224991"
                                 y3="2.23050396"
                                 z3="0.81356825"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="-4.92577965"
                                 y3="-0.99736469"
                                 z3="-0.51423209"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a25 a22" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a2" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a37" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a22" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Li10N2S5">
                           <atomArray count="14 6 10 2 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">425.89819999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H6N2S.10Li.4S/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;;;;;;;;;;;;;/h1,3,5-7,16H;;;;;;;;;;;;;;/q-1;;;;;;;;;;+1;;;;/rC14H6Li10N2S5/c15-28-21-22(28)31(21)20-30-19-29(16)18-27(24(29)30)10-4-7-3-9-13-8(17-9)2-1-6-5-26(23(30)31)14(25-10)12(7)11(6)13/h1-5,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,22;24;25;28;30;31;33;34;36;37;27;26;29;32;35/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1;;;;;;;;;;;;;;/rA:37nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3HLi2Li3SLi3Li2SLi3Li2SLiLi3S3LiLi2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s10;s8;s13s17;s22;s25;s2s26;s26;s27s28;s29;s26;s25s31;s32;s29s30;s30s34;s35;s22s32;/rC:1.6989,.357,-1.8589;.6386,-.2554,-1.3941;2.1003,1.656,-1.4737;-.1471,.4115,-.5123;1.3057,2.3252,-.5218;.1457,1.6928,-.0529;2.3073,-.1996,-2.5645;-1.24,-.221,-.0401;-.6833,2.3226,.9123;-2.0887,.3386,.8618;-1.8162,1.614,1.3334;1.6918,3.579,.0147;.8629,4.2534,1.0084;-.2922,3.6059,1.3921;3.2909,2.2681,-1.9008;3.6636,3.4892,-1.3583;2.9027,4.1993,-.3908;3.9217,1.7672,-2.6275;4.6033,3.9115,-1.7032;-.9591,4.0596,2.123;-2.49,2.0495,2.0588;-3.452,-.5833,1.4002;-1.3745,-1.2211,-.3096;2.3562,5.7309,.9463;-3.1897,-2.9453,.6101;-1.2345,-3.4273,-.6149;.7912,-2.3362,-1.2116;.5228,-4.1501,.7289;2.457,-2.9726,.3217;2.2575,-1.0614,1.6493;-3.0894,-3.8777,-1.9223;-5.0572,-3.2601,-.8544;-6.8111,-4.5843,-.3236;4.3237,-1.5786,.2477;4.1578,.2243,1.6886;3.7422,2.2305,.8136;-4.9258,-.9974,-.5142;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,36,33,24,37,31,28,30,34,27,25,8,2,22,35,32,26,29/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.3,22.3,23.3,24.3,27.3,28.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.09256639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11342312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.06835510</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.13669121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01153275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.05111464</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   928 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.09256639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.11342312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.06835510</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.13669121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01153275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.05111464</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-03T07:30:05.581</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2709.688487359</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.18781182938</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-08-12T18:37:46.204</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.69886614"
                        y3="0.35703078"
                        z3="-1.85892442"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.63859688"
                        y3="-0.25540635"
                        z3="-1.39414929"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.10032611"
                        y3="1.6559619"
                        z3="-1.47371374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.14708518"
                        y3="0.41149687"
                        z3="-0.51225236"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30567896"
                        y3="2.32519529"
                        z3="-0.52176685"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14566057"
                        y3="1.69283482"
                        z3="-0.05294294"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.30734881"
                        y3="-0.19962646"
                        z3="-2.56447592"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.24004221"
                        y3="-0.22098271"
                        z3="-0.04014012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.68332265"
                        y3="2.32256315"
                        z3="0.91231481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08869288"
                        y3="0.33860498"
                        z3="0.86179243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81621806"
                        y3="1.6140298"
                        z3="1.33340347"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.69179904"
                        y3="3.57902287"
                        z3="0.01472774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.86294373"
                        y3="4.25342865"
                        z3="1.00841851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.29217767"
                        y3="3.60591138"
                        z3="1.39212461"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.29087562"
                        y3="2.26812718"
                        z3="-1.90081009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66355681"
                        y3="3.48918592"
                        z3="-1.3582739"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.90273591"
                        y3="4.19934146"
                        z3="-0.39076173"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.92168065"
                        y3="1.76716961"
                        z3="-2.62748511"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.6032944"
                        y3="3.91153248"
                        z3="-1.70323524"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9591468"
                        y3="4.05961597"
                        z3="2.12295913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.48996658"
                        y3="2.04947681"
                        z3="2.05879125"/>
                  <atom elementType="S"
                        id="a22"
                        x3="-3.45201632"
                        y3="-0.58325867"
                        z3="1.40022558"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37446538"
                        y3="-1.22111593"
                        z3="-0.309552"/>
                  <atom elementType="Li"
                        id="a24"
                        x3="2.35615079"
                        y3="5.73087852"
                        z3="0.94629844"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="-3.18969647"
                        y3="-2.94528951"
                        z3="0.6101474"/>
                  <atom elementType="S"
                        id="a26"
                        x3="-1.23445734"
                        y3="-3.42734312"
                        z3="-0.61486909"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="0.79124632"
                        y3="-2.3362446"
                        z3="-1.21158074"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="0.52281356"
                        y3="-4.15013161"
                        z3="0.72887379"/>
                  <atom elementType="S"
                        id="a29"
                        x3="2.45703402"
                        y3="-2.97264864"
                        z3="0.32165394"/>
                  <atom elementType="Li"
                        id="a30"
                        x3="2.25746073"
                        y3="-1.06139287"
                        z3="1.64926959"/>
                  <atom elementType="Li"
                        id="a31"
                        x3="-3.08943663"
                        y3="-3.87766581"
                        z3="-1.92226105"/>
                  <atom elementType="S"
                        id="a32"
                        x3="-5.05716051"
                        y3="-3.26014055"
                        z3="-0.85444044"/>
                  <atom elementType="Li"
                        id="a33"
                        x3="-6.81114943"
                        y3="-4.58431956"
                        z3="-0.32364926"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="4.32366432"
                        y3="-1.57857441"
                        z3="0.2477158"/>
                  <atom elementType="S"
                        id="a35"
                        x3="4.15776054"
                        y3="0.22426901"
                        z3="1.68861623"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="3.74224991"
                        y3="2.23050396"
                        z3="0.81356825"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-4.92577965"
                        y3="-0.99736469"
                        z3="-0.51423209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a25 a22" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a2" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a22" order="S"/>
               </bondArray>
               <formula concise="C14H6Li10N2S5">
                  <atomArray count="14 6 10 2 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.89819999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S.10Li.4S/c17-11-6-9-5-4-8-2-1-3-10-7-15-14(16-11)13(9)12(8)10;;;;;;;;;;;;;;/h1,3,5-7,16H;;;;;;;;;;;;;;/q-1;;;;;;;;;;+1;;;;/rC14H6Li10N2S5/c15-28-21-22(28)31(21)20-30-19-29(16)18-27(24(29)30)10-4-7-3-9-13-8(17-9)2-1-6-5-26(23(30)31)14(25-10)12(7)11(6)13/h1-5,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,15,13,14,11,1,12,9,3,10,5,6,4,2,8,22;24;25;28;30;31;33;34;36;37;27;26;29;32;35/CRV:1.3,2.2,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15-1,17.1;;;;;;;;;;;;;;/rA:37nC3NC3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3HLi2Li3SLi3Li2SLi3Li2SLiLi3S3LiLi2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s10;s8;s13s17;s22;s25;s2s26;s26;s27s28;s29;s26;s25s31;s32;s29s30;s30s34;s35;s22s32;/rC:1.6989,.357,-1.8589;.6386,-.2554,-1.3941;2.1003,1.656,-1.4737;-.1471,.4115,-.5123;1.3057,2.3252,-.5218;.1457,1.6928,-.0529;2.3073,-.1996,-2.5645;-1.24,-.221,-.0401;-.6833,2.3226,.9123;-2.0887,.3386,.8618;-1.8162,1.614,1.3334;1.6918,3.579,.0147;.8629,4.2534,1.0084;-.2922,3.6059,1.3921;3.2909,2.2681,-1.9008;3.6636,3.4892,-1.3583;2.9027,4.1993,-.3908;3.9217,1.7672,-2.6275;4.6033,3.9115,-1.7032;-.9591,4.0596,2.123;-2.49,2.0495,2.0588;-3.452,-.5833,1.4002;-1.3745,-1.2211,-.3096;2.3562,5.7309,.9463;-3.1897,-2.9453,.6101;-1.2345,-3.4273,-.6149;.7912,-2.3362,-1.2116;.5228,-4.1501,.7289;2.457,-2.9726,.3217;2.2575,-1.0614,1.6493;-3.0894,-3.8777,-1.9223;-5.0572,-3.2601,-.8544;-6.8111,-4.5843,-.3236;4.3237,-1.5786,.2477;4.1578,.2243,1.6886;3.7422,2.2305,.8136;-4.9258,-.9974,-.5142;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,36,33,24,37,31,28,30,34,27,25,8,2,22,35,32,26,29/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.3,22.3,23.3,24.3,27.3,28.3</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">432</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">107</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">432</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">107</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">1363</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">702</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">4676.57</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">1410.24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3414.88</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.060454</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.056295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.004159</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2709.6884873585277</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2709.6936189507</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1871494881</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1922810803</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,9-17 2,8 7,18-21,23 22,26,29,32,35 24,25,27,28,30,31,33,34,36,37</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">214.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-214.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.251919 -38.520626 -9.268707 -2.468010 -0.261089 -2.729098 10.938532 -14.318322 -3.379789</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">26.0178</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-101.152729</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">143.918120</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6381.726224 -6452.163561 -70.437337 5236.198003 -5328.629145 -92.431143 985.770201 -1126.359910 -140.589709 2632.571540 -2559.724951 72.846588 19.159104 -36.118183 -16.959079 322.526387 -317.781120 4.745267</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">0.12220147503199999</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.220845534434</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.87696</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.22179011633799997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2709.5662858839682</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">1-107</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">1-107</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
