<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,8-16,20-21,23-25</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,22</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">17-19,26-27,29,32</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">28,30-31,33-34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">35-43</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="-1.36136535"
                        y3="-2.01991177"
                        z3="-0.95303139"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.46725952"
                        y3="-1.29874255"
                        z3="-0.94888549"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.08182359"
                        y3="-1.54068493"
                        z3="-0.63036893"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.38554993"
                        y3="0.0060426"
                        z3="-0.60060883"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0260278"
                        y3="-0.19420008"
                        z3="-0.26011507"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.14135427"
                        y3="0.59940213"
                        z3="-0.24120677"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.5275104"
                        y3="0.70969562"
                        z3="-0.61030203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07936038"
                        y3="1.97452638"
                        z3="0.11640499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.45039171"
                        y3="2.00592967"
                        z3="-0.26895207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31284234"
                        y3="2.6815279"
                        z3="0.08993339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.29457285"
                        y3="0.35686866"
                        z3="0.07118429"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32042225"
                        y3="1.721899"
                        z3="0.43843805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.16517128"
                        y3="2.50764722"
                        z3="0.45856265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.05602558"
                        y3="-2.40098823"
                        z3="-0.65463613"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.32415174"
                        y3="-1.87860699"
                        z3="-0.34520606"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.45374882"
                        y3="-0.49050544"
                        z3="-0.05767409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.23889037"
                        y3="3.5484066"
                        z3="0.75140651"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.35580693"
                        y3="3.73238268"
                        z3="0.34703546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3942126"
                        y3="2.54498041"
                        z3="-0.28883057"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5029958"
                        y3="-2.78397838"
                        z3="-0.30450577"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.8454287"
                        y3="-3.77920877"
                        z3="-1.05138148"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.47099473"
                        y3="-3.34006892"
                        z3="-1.29764595"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.42283285"
                        y3="-4.23951752"
                        z3="-1.37280734"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.23197193"
                        y3="-4.16011943"
                        z3="-0.74277222"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.01323867"
                        y3="-4.62314498"
                        z3="-1.11903757"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07044474"
                        y3="-4.85439665"
                        z3="-0.76246471"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.89425529"
                        y3="-5.63867806"
                        z3="-1.47463863"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.82799651"
                        y3="-5.83092144"
                        z3="-1.86682499"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.38955693"
                        y3="-3.68449138"
                        z3="-1.53176233"/>
                  <atom elementType="S"
                        id="a30"
                        x3="4.27278062"
                        y3="-2.84217928"
                        z3="1.42440514"/>
                  <atom elementType="S"
                        id="a31"
                        x3="6.27148249"
                        y3="-1.71643561"
                        z3="-2.54905011"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.25727104"
                        y3="2.16663335"
                        z3="0.75417281"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.05694674"
                        y3="0.30120217"
                        z3="0.0055923"/>
                  <atom elementType="S"
                        id="a34"
                        x3="3.29564513"
                        y3="1.30542335"
                        z3="-3.74653148"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="4.93997944"
                        y3="0.20944638"
                        z3="-2.56477991"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.40509649"
                        y3="-1.67753931"
                        z3="-0.37224166"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="4.08079754"
                        y3="3.39706021"
                        z3="-3.95859625"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="7.49574675"
                        y3="-1.83033889"
                        z3="-4.440801"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="3.80298237"
                        y3="-0.62818193"
                        z3="2.14091876"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="5.62395636"
                        y3="-4.71757927"
                        z3="1.7908041"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="4.22781032"
                        y3="-2.76128309"
                        z3="-2.36227363"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="2.52315721"
                        y3="1.30016925"
                        z3="-1.64414241"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="2.05215367"
                        y3="-3.77585977"
                        z3="1.19720076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a36 a20" order="S"/>
                  <bond atomRefs2="a41 a20" order="S"/>
                  <bond atomRefs2="a42 a33" order="S"/>
                  <bond atomRefs2="a42 a11" order="S"/>
                  <bond atomRefs2="a43 a30" order="S"/>
                  <bond atomRefs2="a43 a20" order="S"/>
                  <bond atomRefs2="a43 a24" order="S"/>
               </bondArray>
               <formula concise="C19H7Li9N3S5">
                  <atomArray count="19 7 9 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">493.01739999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.9Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li9N3S5/c20-33-23-35(21)27-19-8-5-7-10-11-12-9-6(2-4-29-15(9)30-16(11)31-17(7)32)1-3-18(12)14(13(10)19)34(26(18)33)24-36(19,22,25(8)19)28(19,27,34)35/h1-5,8,31H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;41;42;43;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;;;;/rA:43nC3N2C3C3C3C3N2C3C3C3CC3C3C3C3C3HHHC6C3NC3CC3HHS1HS5SHSS3Li2Li5LiLiLi2LiLi3Li3Li3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;;s31s34;s20s30s31s33;s34;s31;s30s33;s30;s20s31s36;s11s33s34;s20s24s30;/rC:-1.3614,-2.0199,-.953;-2.4673,-1.2987,-.9489;-.0818,-1.5407,-.6304;-2.3855,.006,-.6006;.026,-.1942,-.2601;-1.1414,.5994,-.2412;-3.5275,.7097,-.6103;-1.0794,1.9745,.1164;-3.4504,2.0059,-.269;-2.3128,2.6815,.0899;1.2946,.3569,.0712;1.3204,1.7219,.4384;.1652,2.5076,.4586;1.056,-2.401,-.6546;2.3242,-1.8786,-.3452;2.4537,-.4905,-.0577;.2389,3.5484,.7514;-2.3558,3.7324,.347;-4.3942,2.545,-.2888;3.503,-2.784,-.3045;.8454,-3.7792,-1.0514;-1.471,-3.3401,-1.2976;-.4228,-4.2395,-1.3728;3.232,-4.1601,-.7428;2.0132,-4.6231,-1.119;4.0704,-4.8544,-.7625;1.8943,-5.6387,-1.4746;-.828,-5.8309,-1.8668;-2.3896,-3.6845,-1.5318;4.2728,-2.8422,1.4244;6.2715,-1.7164,-2.5491;2.2573,2.1666,.7542;4.0569,.3012,.0056;3.2956,1.3054,-3.7465;4.94,.2094,-2.5648;5.4051,-1.6775,-.3722;4.0808,3.3971,-3.9586;7.4957,-1.8303,-4.4408;3.803,-.6282,2.1409;5.624,-4.7176,1.7908;4.2278,-2.7613,-2.3623;2.5232,1.3002,-1.6441;2.0522,-3.7759,1.1972;/R:/0/N:13,10,12,9,25,8,21,24,6,14,3,5,15,16,4,1,23,11,20,37,38,40,35,39,43,42,41,36,7,2,22,28,34,33,31,30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.6,23.2,24.2,25.3,26.3,27.3,28.5,29.2,30.2,32.1,33.3,36.5</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 9</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="245" startLine="245">
                     <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="1142" startLine="1142">
                     <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="-1.36136534"
                                 y3="-2.01991177"
                                 z3="-0.95303139"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.46725952"
                                 y3="-1.29874255"
                                 z3="-0.94888549"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.08182359"
                                 y3="-1.54068492"
                                 z3="-0.63036893"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.38554993"
                                 y3="0.0060426"
                                 z3="-0.60060883"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0260278"
                                 y3="-0.19420008"
                                 z3="-0.26011507"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.14135427"
                                 y3="0.59940213"
                                 z3="-0.24120677"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.5275104"
                                 y3="0.70969562"
                                 z3="-0.61030203"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.07936038"
                                 y3="1.97452637"
                                 z3="0.11640499"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.45039171"
                                 y3="2.00592967"
                                 z3="-0.26895207"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.31284234"
                                 y3="2.6815279"
                                 z3="0.08993339"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.29457286"
                                 y3="0.35686866"
                                 z3="0.07118429"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.32042225"
                                 y3="1.721899"
                                 z3="0.43843805"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.16517128"
                                 y3="2.50764721"
                                 z3="0.45856265"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.05602558"
                                 y3="-2.40098823"
                                 z3="-0.65463612"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.32415173"
                                 y3="-1.87860699"
                                 z3="-0.34520606"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.45374882"
                                 y3="-0.49050544"
                                 z3="-0.05767409"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.23889037"
                                 y3="3.5484066"
                                 z3="0.75140652"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.35580693"
                                 y3="3.73238268"
                                 z3="0.34703546"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.3942126"
                                 y3="2.54498041"
                                 z3="-0.28883057"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5029958"
                                 y3="-2.78397838"
                                 z3="-0.30450577"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.84542871"
                                 y3="-3.77920877"
                                 z3="-1.05138148"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.47099473"
                                 y3="-3.34006892"
                                 z3="-1.29764595"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.42283285"
                                 y3="-4.23951752"
                                 z3="-1.37280735"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.23197193"
                                 y3="-4.16011943"
                                 z3="-0.74277222"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.01323867"
                                 y3="-4.62314498"
                                 z3="-1.11903757"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.07044474"
                                 y3="-4.85439665"
                                 z3="-0.76246471"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.89425529"
                                 y3="-5.63867806"
                                 z3="-1.47463863"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="-0.8279965"
                                 y3="-5.83092144"
                                 z3="-1.86682499"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.38955693"
                                 y3="-3.68449138"
                                 z3="-1.53176233"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="4.27278061"
                                 y3="-2.84217928"
                                 z3="1.42440514"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="6.27148249"
                                 y3="-1.71643561"
                                 z3="-2.54905011"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.25727104"
                                 y3="2.16663335"
                                 z3="0.75417282"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="4.05694674"
                                 y3="0.30120217"
                                 z3="0.0055923"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="3.29564512"
                                 y3="1.30542335"
                                 z3="-3.74653148"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="4.93997944"
                                 y3="0.20944638"
                                 z3="-2.56477991"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="5.40509649"
                                 y3="-1.67753931"
                                 z3="-0.37224166"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="4.08079754"
                                 y3="3.39706021"
                                 z3="-3.95859625"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="7.49574675"
                                 y3="-1.83033889"
                                 z3="-4.440801"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="3.80298237"
                                 y3="-0.62818193"
                                 z3="2.14091876"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="5.62395636"
                                 y3="-4.71757927"
                                 z3="1.79080409"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="4.22781032"
                                 y3="-2.76128309"
                                 z3="-2.36227363"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="2.52315721"
                                 y3="1.30016925"
                                 z3="-1.64414241"/>
                           <atom elementType="Li"
                                 id="a43"
                                 x3="2.05215367"
                                 y3="-3.77585977"
                                 z3="1.19720076"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a39" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a33 a39" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a42" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a33" order="S"/>
                           <bond atomRefs2="a36 a41" order="S"/>
                           <bond atomRefs2="a36 a30" order="S"/>
                           <bond atomRefs2="a36 a20" order="S"/>
                           <bond atomRefs2="a41 a20" order="S"/>
                           <bond atomRefs2="a42 a33" order="S"/>
                           <bond atomRefs2="a42 a11" order="S"/>
                           <bond atomRefs2="a43 a30" order="S"/>
                           <bond atomRefs2="a43 a20" order="S"/>
                           <bond atomRefs2="a43 a24" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li9N3S5">
                           <atomArray count="19 7 9 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">493.01739999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S3.9Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li9N3S5/c20-33-23-35(21)27-19-8-5-7-10-11-12-9-6(2-4-29-15(9)30-16(11)31-17(7)32)1-3-18(12)14(13(10)19)34(26(18)33)24-36(19,22,25(8)19)28(19,27,34)35/h1-5,8,31H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;41;42;43;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;;;;/rA:43nC3N2C3C3C3C3N2C3C3C3CC3C3C3C3C3HHHC6C3NC3CC3HHS1HS5SHSS3Li2Li5LiLiLi2LiLi3Li3Li3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;;s31s34;s20s30s31s33;s34;s31;s30s33;s30;s20s31s36;s11s33s34;s20s24s30;/rC:-1.3614,-2.0199,-.953;-2.4673,-1.2987,-.9489;-.0818,-1.5407,-.6304;-2.3855,.006,-.6006;.026,-.1942,-.2601;-1.1414,.5994,-.2412;-3.5275,.7097,-.6103;-1.0794,1.9745,.1164;-3.4504,2.0059,-.269;-2.3128,2.6815,.0899;1.2946,.3569,.0712;1.3204,1.7219,.4384;.1652,2.5076,.4586;1.056,-2.401,-.6546;2.3242,-1.8786,-.3452;2.4537,-.4905,-.0577;.2389,3.5484,.7514;-2.3558,3.7324,.347;-4.3942,2.545,-.2888;3.503,-2.784,-.3045;.8454,-3.7792,-1.0514;-1.471,-3.3401,-1.2976;-.4228,-4.2395,-1.3728;3.232,-4.1601,-.7428;2.0132,-4.6231,-1.119;4.0704,-4.8544,-.7625;1.8943,-5.6387,-1.4746;-.828,-5.8309,-1.8668;-2.3896,-3.6845,-1.5318;4.2728,-2.8422,1.4244;6.2715,-1.7164,-2.5491;2.2573,2.1666,.7542;4.0569,.3012,.0056;3.2956,1.3054,-3.7465;4.94,.2094,-2.5648;5.4051,-1.6775,-.3722;4.0808,3.3971,-3.9586;7.4957,-1.8303,-4.4408;3.803,-.6282,2.1409;5.624,-4.7176,1.7908;4.2278,-2.7613,-2.3623;2.5232,1.3002,-1.6441;2.0522,-3.7759,1.1972;/R:/0/N:13,10,12,9,25,8,21,24,6,14,3,5,15,16,4,1,23,11,20,37,38,40,35,39,43,42,41,36,7,2,22,28,34,33,31,30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.6,23.2,24.2,25.3,26.3,27.3,28.5,29.2,30.2,32.1,33.3,36.5</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.99561818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29335458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.58036658</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.85817106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.27078388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55678491</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   912 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">2.99561818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.29335458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.58036658</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">2.85817106</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-2.27078388</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.55678491</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-05T09:58:07.236</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="5547">-0.0044105651 0.0737224228 0.0656236485 -0.0182027784 0.1123443632 -0.0244940539 -0.0012988439 0.0530718070 0.0026736989 -0.0172840050 -0.0068535385 -0.0078621969 -0.0295533884 -0.0158780225 -0.0229056556 -0.0105860156 -0.0109731424 -0.0183946614 -0.0465762831 -0.0166907915 -0.0131472976 -0.0160426384 -0.0023977025 -0.0035843150 0.0132253587 -0.0048639485 -0.0076103107 0.0050193271 0.0779863580 -0.0442974000 -0.0853750122 -0.0009087331 -0.0068814783 0.0345370701 0.0341827350 0.0015901070 -0.0422716482 -0.0368031066 -0.0505538836 -0.0304869727 0.0177148437 0.0507696836 -0.0660667067 -0.0929636046 -0.0693312208 0.0103958032 0.0483227333 -0.0335538975 -0.0080862490 -0.0273553696 0.0312402389 0.0007169255 -0.0138307366 -0.0131624485 -0.0144428216 -0.0031623052 -0.0147395079 -0.0165865675 -0.0643299535 0.0747658009 -0.0504715294 -0.1577236246 0.0042551808 0.0167333902 -0.0130326897 -0.0203905548 0.0126916983 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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a42" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a33" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a30" order="S"/>
                  <bond atomRefs2="a36 a20" order="S"/>
                  <bond atomRefs2="a41 a20" order="S"/>
                  <bond atomRefs2="a42 a33" order="S"/>
                  <bond atomRefs2="a42 a11" order="S"/>
                  <bond atomRefs2="a43 a30" order="S"/>
                  <bond atomRefs2="a43 a20" order="S"/>
                  <bond atomRefs2="a43 a24" order="S"/>
               </bondArray>
               <formula concise="C19H7Li9N3S5">
                  <atomArray count="19 7 9 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">493.01739999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.9Li.2S/c23-10-4-3-9-13-14(10)16(24)8-2-1-7-5-6-20-17-11(7)12(8)15(13)18(21-17)22-19(9)25;;;;;;;;;;;/h1-6,22H;;;;;;;;;;;/rC19H7Li9N3S5/c20-33-23-35(21)27-19-8-5-7-10-11-12-9-6(2-4-29-15(9)30-16(11)31-17(7)32)1-3-18(12)14(13(10)19)34(26(18)33)24-36(19,22,25(8)19)28(19,27,34)35/h1-5,8,31H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,4,1,23,7,2,22,30,33,28;35;36;37;38;39;40;41;42;43;31;34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1,24.1,25.1;;;;;;;;;;;/rA:43nC3N2C3C3C3C3N2C3C3C3CC3C3C3C3C3HHHC6C3NC3CC3HHS1HS5SHSS3Li2Li5LiLiLi2LiLi3Li3Li3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s14;s11s15;s13;s10;s9;s15;s14;s1;s21s22;s20;s21s24;s24;s25;s23;s22;s20;;s12;s16;;s31s34;s20s30s31s33;s34;s31;s30s33;s30;s20s31s36;s11s33s34;s20s24s30;/rC:-1.3614,-2.0199,-.953;-2.4673,-1.2987,-.9489;-.0818,-1.5407,-.6304;-2.3855,.006,-.6006;.026,-.1942,-.2601;-1.1414,.5994,-.2412;-3.5275,.7097,-.6103;-1.0794,1.9745,.1164;-3.4504,2.0059,-.269;-2.3128,2.6815,.0899;1.2946,.3569,.0712;1.3204,1.7219,.4384;.1652,2.5076,.4586;1.056,-2.401,-.6546;2.3242,-1.8786,-.3452;2.4537,-.4905,-.0577;.2389,3.5484,.7514;-2.3558,3.7324,.347;-4.3942,2.545,-.2888;3.503,-2.784,-.3045;.8454,-3.7792,-1.0514;-1.471,-3.3401,-1.2976;-.4228,-4.2395,-1.3728;3.232,-4.1601,-.7428;2.0132,-4.6231,-1.119;4.0704,-4.8544,-.7625;1.8943,-5.6387,-1.4746;-.828,-5.8309,-1.8668;-2.3896,-3.6845,-1.5318;4.2728,-2.8422,1.4244;6.2715,-1.7164,-2.5491;2.2573,2.1666,.7542;4.0569,.3012,.0056;3.2956,1.3054,-3.7465;4.94,.2094,-2.5648;5.4051,-1.6775,-.3722;4.0808,3.3971,-3.9586;7.4957,-1.8303,-4.4408;3.803,-.6282,2.1409;5.624,-4.7176,1.7908;4.2278,-2.7613,-2.3623;2.5232,1.3002,-1.6441;2.0522,-3.7759,1.1972;/R:/0/N:13,10,12,9,25,8,21,24,6,14,3,5,15,16,4,1,23,11,20,37,38,40,35,39,43,42,41,36,7,2,22,28,34,33,31,30/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.6,23.2,24.2,25.3,26.3,27.3,28.5,29.2,30.2,32.1,33.3,36.5</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">515</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">125</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">515</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">125</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">1575</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">759</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">4670.61</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">1530.64</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3657.68</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.044474</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.041833</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.002641</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2947.4923845823987</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2947.4956606578</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.3141977245</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.3174737999</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,8-16,20,21,23-25 2,7,22 17-19,26,27,29,32 28,30,31,33,34 35-43</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.77912215</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">249.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-249.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">1.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">711.684594 -692.593165 19.091429 -565.425186 564.901185 -0.524001 -387.639444 392.167234 4.527790</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">49.8894</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-85.688494</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">206.361432</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">9280.394252 -9294.873402 -14.479150 6636.673937 -6760.037923 -123.363986 2389.549597 -2508.771943 -119.222346 -2385.495917 2308.156045 -77.339872 -1708.210098 1675.338163 -32.871935 960.700410 -1018.368664 -57.668253</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">0.163485036554</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.2671871797</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.92151</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.268131761604</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2947.328899545446</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">1-125</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">1-124</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
