<?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">35-39</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="-1.25290556"
                        y3="-1.89511809"
                        z3="-0.79269531"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.38358023"
                        y3="-1.20196906"
                        z3="-0.70222532"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.027743"
                        y3="-1.37975064"
                        z3="-0.54620414"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.30346644"
                        y3="0.09266859"
                        z3="-0.33105006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11854249"
                        y3="-0.0256296"
                        z3="-0.16930258"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06737068"
                        y3="0.72192182"
                        z3="-0.04609429"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.46691081"
                        y3="0.74088072"
                        z3="-0.25723417"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.05517968"
                        y3="2.07650606"
                        z3="0.33176416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.44573501"
                        y3="2.03617257"
                        z3="0.11142649"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.30733894"
                        y3="2.73568309"
                        z3="0.41237145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.37224234"
                        y3="0.56510834"
                        z3="0.0432384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.36259425"
                        y3="1.93158168"
                        z3="0.44217735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20742558"
                        y3="2.6564083"
                        z3="0.59114073"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.18038167"
                        y3="-2.19213955"
                        z3="-0.65830453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.49381482"
                        y3="-1.62209532"
                        z3="-0.42497255"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.55979651"
                        y3="-0.20604028"
                        z3="-0.16930558"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26373827"
                        y3="3.69189148"
                        z3="0.9041782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.36762653"
                        y3="3.77696937"
                        z3="0.69921812"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.4119351"
                        y3="2.52405191"
                        z3="0.16097278"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.60242719"
                        y3="-2.53806341"
                        z3="-0.49249184"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.98845359"
                        y3="-3.5494863"
                        z3="-1.01542028"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.35221965"
                        y3="-3.19804184"
                        z3="-1.15341287"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.31814426"
                        y3="-4.06499094"
                        z3="-1.28352315"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.35129072"
                        y3="-3.88265636"
                        z3="-0.8435858"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.11275846"
                        y3="-4.3884898"
                        z3="-1.10942707"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.20470072"
                        y3="-4.54552448"
                        z3="-0.8992476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.98389378"
                        y3="-5.42712098"
                        z3="-1.38066184"/>
                  <atom elementType="S"
                        id="a28"
                        x3="-0.66842022"
                        y3="-5.64919516"
                        z3="-1.7480899"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.27889234"
                        y3="-3.5602292"
                        z3="-1.33798395"/>
                  <atom elementType="S"
                        id="a30"
                        x3="5.3260381"
                        y3="-2.28076614"
                        z3="-0.17432198"/>
                  <atom elementType="S"
                        id="a31"
                        x3="7.28569627"
                        y3="1.21309946"
                        z3="-0.96623399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.30792404"
                        y3="2.41758733"
                        z3="0.63934573"/>
                  <atom elementType="S"
                        id="a33"
                        x3="4.05049934"
                        y3="0.71182642"
                        z3="-0.17602268"/>
                  <atom elementType="S"
                        id="a34"
                        x3="6.44582207"
                        y3="1.26549186"
                        z3="-2.96758096"/>
                  <atom elementType="Li"
                        id="a35"
                        x3="5.42626188"
                        y3="-0.53130714"
                        z3="-1.8052168"/>
                  <atom elementType="Li"
                        id="a36"
                        x3="5.95866262"
                        y3="-0.20702648"
                        z3="0.76424061"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="5.13156302"
                        y3="2.48366642"
                        z3="-1.41447844"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-4.4161078"
                        y3="-0.95877089"
                        z3="-0.8522502"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="8.831548"
                        y3="1.31232855"
                        z3="-2.79018608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 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 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li5N3S5">
                  <atomArray count="19 7 5 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">465.2533999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.5Li.S2/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;;;;;;1-2/h1-6,22H;;;;;;/q-2;;;;;+2;/rC19H7Li5N3S5/c28-18-9-3-4-10-14-13(9)15-12-8(16(14)31-21-29(10)23(31)32-22-30(32)24(31)32)2-1-7-5-6-26-19(11(7)12)27(20-26)17(15)25-18/h1-6,25H">
                  <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;39;38;31,34/E:;;;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;;;;1.1,2.1/rA:39nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HSSLi3Li2Li3Li2Li2/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;s31;s30s33s34;s30s33;s31s33s34;s2s7;s31s34;/rC:-1.2529,-1.8951,-.7927;-2.3836,-1.202,-.7022;.0277,-1.3798,-.5462;-2.3035,.0927,-.3311;.1185,-.0256,-.1693;-1.0674,.7219,-.0461;-3.4669,.7409,-.2572;-1.0552,2.0765,.3318;-3.4457,2.0362,.1114;-2.3073,2.7357,.4124;1.3722,.5651,.0432;1.3626,1.9316,.4422;.2074,2.6564,.5911;1.1804,-2.1921,-.6583;2.4938,-1.6221,-.425;2.5598,-.206,-.1693;.2637,3.6919,.9042;-2.3676,3.777,.6992;-4.4119,2.5241,.161;3.6024,-2.5381,-.4925;.9885,-3.5495,-1.0154;-1.3522,-3.198,-1.1534;-.3181,-4.065,-1.2835;3.3513,-3.8827,-.8436;2.1128,-4.3885,-1.1094;4.2047,-4.5455,-.8992;1.9839,-5.4271,-1.3807;-.6684,-5.6492,-1.7481;-2.2789,-3.5602,-1.338;5.326,-2.2808,-.1743;7.2857,1.2131,-.9662;2.3079,2.4176,.6393;4.0505,.7118,-.176;6.4458,1.2655,-2.9676;5.4263,-.5313,-1.8052;5.9587,-.207,.7642;5.1316,2.4837,-1.4145;-4.4161,-.9588,-.8523;8.8315,1.3123,-2.7902;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,36,39,35,37,22,7,2,28,30,31,33,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.3,24.3,28.1,29.3,30.3</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">19 3 7 5 5</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="241" startLine="241">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1077" startLine="1077">
                     <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="-1.25290556"
                                 y3="-1.89511808"
                                 z3="-0.79269531"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.38358023"
                                 y3="-1.20196907"
                                 z3="-0.70222532"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.027743"
                                 y3="-1.37975065"
                                 z3="-0.54620414"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.30346644"
                                 y3="0.09266859"
                                 z3="-0.33105006"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.11854248"
                                 y3="-0.0256296"
                                 z3="-0.16930258"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.06737068"
                                 y3="0.72192182"
                                 z3="-0.0460943"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.4669108"
                                 y3="0.74088071"
                                 z3="-0.25723417"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.05517968"
                                 y3="2.07650606"
                                 z3="0.33176416"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.44573501"
                                 y3="2.03617257"
                                 z3="0.11142649"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.30733894"
                                 y3="2.73568309"
                                 z3="0.41237145"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.37224234"
                                 y3="0.56510834"
                                 z3="0.0432384"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.36259425"
                                 y3="1.93158168"
                                 z3="0.44217735"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.20742558"
                                 y3="2.6564083"
                                 z3="0.59114073"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.18038167"
                                 y3="-2.19213955"
                                 z3="-0.65830453"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.49381482"
                                 y3="-1.62209532"
                                 z3="-0.42497255"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.55979651"
                                 y3="-0.20604028"
                                 z3="-0.16930558"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.26373827"
                                 y3="3.69189148"
                                 z3="0.9041782"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.36762653"
                                 y3="3.77696937"
                                 z3="0.69921812"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.4119351"
                                 y3="2.52405191"
                                 z3="0.16097278"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.60242719"
                                 y3="-2.53806341"
                                 z3="-0.49249185"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.98845359"
                                 y3="-3.5494863"
                                 z3="-1.01542028"/>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.35221965"
                                 y3="-3.19804184"
                                 z3="-1.15341287"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.31814427"
                                 y3="-4.06499094"
                                 z3="-1.28352315"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.35129072"
                                 y3="-3.88265636"
                                 z3="-0.84358581"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.11275846"
                                 y3="-4.3884898"
                                 z3="-1.10942707"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.20470072"
                                 y3="-4.54552448"
                                 z3="-0.8992476"/>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.98389378"
                                 y3="-5.42712098"
                                 z3="-1.38066184"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="-0.66842022"
                                 y3="-5.64919516"
                                 z3="-1.7480899"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.27889234"
                                 y3="-3.56022919"
                                 z3="-1.33798395"/>
                           <atom elementType="S"
                                 id="a30"
                                 x3="5.32603809"
                                 y3="-2.28076614"
                                 z3="-0.17432198"/>
                           <atom elementType="S"
                                 id="a31"
                                 x3="7.28569627"
                                 y3="1.21309946"
                                 z3="-0.96623399"/>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.30792404"
                                 y3="2.41758733"
                                 z3="0.63934573"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="4.05049934"
                                 y3="0.71182642"
                                 z3="-0.17602268"/>
                           <atom elementType="S"
                                 id="a34"
                                 x3="6.44582207"
                                 y3="1.26549185"
                                 z3="-2.96758096"/>
                           <atom elementType="Li"
                                 id="a35"
                                 x3="5.42626189"
                                 y3="-0.53130714"
                                 z3="-1.8052168"/>
                           <atom elementType="Li"
                                 id="a36"
                                 x3="5.95866263"
                                 y3="-0.20702648"
                                 z3="0.76424061"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="5.13156302"
                                 y3="2.48366642"
                                 z3="-1.41447844"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="-4.4161078"
                                 y3="-0.95877089"
                                 z3="-0.85225021"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="8.831548"
                                 y3="1.31232855"
                                 z3="-2.79018609"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a38" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 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 a24" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a39" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a34 a39" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a35 a33" order="S"/>
                           <bond atomRefs2="a37 a33" order="S"/>
                           <bond atomRefs2="a37 a31" order="S"/>
                        </bondArray>
                        <formula concise="C19H7Li5N3S5">
                           <atomArray count="19 7 5 3 5" elementType="C H Li N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">465.2533999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S3.5Li.S2/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;;;;;;1-2/h1-6,22H;;;;;;/q-2;;;;;+2;/rC19H7Li5N3S5/c28-18-9-3-4-10-14-13(9)15-12-8(16(14)31-21-29(10)23(31)32-22-30(32)24(31)32)2-1-7-5-6-26-19(11(7)12)27(20-26)17(15)25-18/h1-6,25H">
                           <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;39;38;31,34/E:;;;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;;;;1.1,2.1/rA:39nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HSSLi3Li2Li3Li2Li2/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;s31;s30s33s34;s30s33;s31s33s34;s2s7;s31s34;/rC:-1.2529,-1.8951,-.7927;-2.3836,-1.202,-.7022;.0277,-1.3798,-.5462;-2.3035,.0927,-.3311;.1185,-.0256,-.1693;-1.0674,.7219,-.0461;-3.4669,.7409,-.2572;-1.0552,2.0765,.3318;-3.4457,2.0362,.1114;-2.3073,2.7357,.4124;1.3722,.5651,.0432;1.3626,1.9316,.4422;.2074,2.6564,.5911;1.1804,-2.1921,-.6583;2.4938,-1.6221,-.425;2.5598,-.206,-.1693;.2637,3.6919,.9042;-2.3676,3.777,.6992;-4.4119,2.5241,.161;3.6024,-2.5381,-.4925;.9885,-3.5495,-1.0154;-1.3522,-3.198,-1.1534;-.3181,-4.065,-1.2835;3.3513,-3.8827,-.8436;2.1128,-4.3885,-1.1094;4.2047,-4.5455,-.8992;1.9839,-5.4271,-1.3807;-.6684,-5.6492,-1.7481;-2.2789,-3.5602,-1.338;5.326,-2.2808,-.1743;7.2857,1.2131,-.9662;2.3079,2.4176,.6393;4.0505,.7118,-.176;6.4458,1.2655,-2.9676;5.4263,-.5313,-1.8052;5.9587,-.207,.7642;5.1316,2.4837,-1.4145;-4.4161,-.9588,-.8523;8.8315,1.3123,-2.7902;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,36,39,35,37,22,7,2,28,30,31,33,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.3,24.3,28.1,29.3,30.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.42164353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.38066995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.35244518</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.32397983</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.38614074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.32771654</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   938 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.42164353</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.38066995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.35244518</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">3.32397983</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-1.38614074</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.32771654</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-01-31T20:13:25.253</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="4563">-0.0044965704 0.0002583357 0.0982861480 0.0550271583 0.0614736385 0.0400562945 -0.0861774910 0.0099505646 -0.0432912423 -0.0046642626 -0.0027345838 -0.0080120311 -0.0012924213 0.0230733234 -0.0080912993 0.0023458463 0.0646858160 -0.0059161966 0.0096788288 -0.0198164914 0.0009684431 -0.1166908573 -0.0274046577 -0.0083663681 0.0200511760 -0.0010779488 0.0151108330 -0.0190363619 0.0277587761 0.0077908982 -0.0937864838 -0.0711910881 -0.0418942939 -0.0559767684 0.0488017713 -0.0932199429 -0.0037127051 0.0297209973 0.0160254780 -0.0219182860 -0.0096809331 0.0315660157 -0.0227614550 -0.0535687607 -0.0070539925 -0.0029365362 0.0064644116 -0.0092860767 -0.1813481183 0.0178031181 -0.0223532072 -0.1416427018 0.0028713361 -0.0100921235 0.0239572245 0.1936935637 -0.0080798555 0.0825340481 0.0570229337 0.0128482520 -0.1482521693 -0.0002262269 -0.1167941426 0.0186663613 -0.0298767576 -0.0559973325 0.0035720473 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                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 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 a24" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a39" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a33" order="S"/>
                  <bond atomRefs2="a37 a33" order="S"/>
                  <bond atomRefs2="a37 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7Li5N3S5">
                  <atomArray count="19 7 5 3 5" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">465.2533999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S3.5Li.S2/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;;;;;;1-2/h1-6,22H;;;;;;/q-2;;;;;+2;/rC19H7Li5N3S5/c28-18-9-3-4-10-14-13(9)15-12-8(16(14)31-21-29(10)23(31)32-22-30(32)24(31)32)2-1-7-5-6-26-19(11(7)12)27(20-26)17(15)25-18/h1-6,25H">
                  <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;39;38;31,34/E:;;;;;;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20-1,21-1,23.1,24.1,25.1;;;;;;1.1,2.1/rA:39nC3NC3C3C3C3NC3C3C3C3C3C3C3C3C3HHHC3C3NC3C3C3HHS1HS3S3HSSLi3Li2Li3Li2Li2/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;s31;s30s33s34;s30s33;s31s33s34;s2s7;s31s34;/rC:-1.2529,-1.8951,-.7927;-2.3836,-1.202,-.7022;.0277,-1.3798,-.5462;-2.3035,.0927,-.3311;.1185,-.0256,-.1693;-1.0674,.7219,-.0461;-3.4669,.7409,-.2572;-1.0552,2.0765,.3318;-3.4457,2.0362,.1114;-2.3073,2.7357,.4124;1.3722,.5651,.0432;1.3626,1.9316,.4422;.2074,2.6564,.5911;1.1804,-2.1921,-.6583;2.4938,-1.6221,-.425;2.5598,-.206,-.1693;.2637,3.6919,.9042;-2.3676,3.777,.6992;-4.4119,2.5241,.161;3.6024,-2.5381,-.4925;.9885,-3.5495,-1.0154;-1.3522,-3.198,-1.1534;-.3181,-4.065,-1.2835;3.3513,-3.8827,-.8436;2.1128,-4.3885,-1.1094;4.2047,-4.5455,-.8992;1.9839,-5.4271,-1.3807;-.6684,-5.6492,-1.7481;-2.2789,-3.5602,-1.338;5.326,-2.2808,-.1743;7.2857,1.2131,-.9662;2.3079,2.4176,.6393;4.0505,.7118,-.176;6.4458,1.2655,-2.9676;5.4263,-.5313,-1.8052;5.9587,-.207,.7642;5.1316,2.4837,-1.4145;-4.4161,-.9588,-.8523;8.8315,1.3123,-2.7902;/R:/0/N:13,12,25,24,10,9,8,11,21,20,6,5,14,15,3,16,1,23,4,38,36,39,35,37,22,7,2,28,30,31,33,34/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.3,24.3,28.1,29.3,30.3</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">479</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">119</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">479</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">119</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">1607</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">701</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">5021.85</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">1452.81</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3291.72</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.034155</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.033236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000919</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2917.3156178792115</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2917.3175796295</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1465771253</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1485388755</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 35-39</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.81360870</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">237.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-237.000000</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">787.783219 -786.821571 0.961648 -328.515356 335.554777 7.039422 -314.668819 313.553676 -1.115144</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">18.2797</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-112.619250</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">199.589890</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">12292.172109 -12291.003697 1.168413 5462.621738 -5655.590739 -192.969001 1116.787358 -1262.844520 -146.057162 -184.113278 230.297664 46.184386 -1982.984220 1958.729088 -24.255132 1014.014250 -1031.233272 -17.219023</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">0.17070270876399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.25673202919</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.76587</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.257676611094</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2917.144915170236</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">1-119</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">1-118</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
