<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-3,5-17,22-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,18-21,28-31,34</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">32-33,35-36</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">37-45</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbeh-3c</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">4s2p1d 2s 4s3p1d 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.12910815"
                        y3="-2.92046038"
                        z3="-1.69783006"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.28427501"
                        y3="-2.10843246"
                        z3="-1.47257468"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.85795145"
                        y3="-2.46744599"
                        z3="-1.24008706"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.23739092"
                        y3="-2.44259611"
                        z3="-1.87369556"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.20266822"
                        y3="-0.85939118"
                        z3="-0.86298111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.75903419"
                        y3="-1.21029463"
                        z3="-0.56608334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9204278"
                        y3="-0.38915245"
                        z3="-0.39272815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.33521639"
                        y3="-0.03210552"
                        z3="-0.60647128"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.81970053"
                        y3="0.85156144"
                        z3="0.27585012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.20498805"
                        y3="1.20114556"
                        z3="0.03333964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.98511082"
                        y3="1.65510011"
                        z3="0.49971105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.50566367"
                        y3="-0.80699714"
                        z3="-0.05680283"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.54554432"
                        y3="0.45001558"
                        z3="0.61558537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.54990444"
                        y3="1.24252897"
                        z3="0.77163317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.31184171"
                        y3="-3.25869204"
                        z3="-1.41751173"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.57801906"
                        y3="-2.78790994"
                        z3="-0.87828117"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6955932"
                        y3="-1.57621423"
                        z3="-0.18304508"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.46636464"
                        y3="2.19070761"
                        z3="1.29141679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.89216963"
                        y3="2.60758217"
                        z3="1.00563278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.31267553"
                        y3="-0.36956768"
                        z3="-0.93054471"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.09469518"
                        y3="1.79873889"
                        z3="0.19985397"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.71701259"
                        y3="-3.68125238"
                        z3="-1.05296567"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.19739478"
                        y3="-4.5307396"
                        z3="-2.06488201"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.19737419"
                        y3="-4.16838461"
                        z3="-2.32741071"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.06715434"
                        y3="-4.95376744"
                        z3="-2.50328276"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.58137901"
                        y3="-4.89539666"
                        z3="-1.71815527"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.35942197"
                        y3="-5.36016998"
                        z3="-2.18214578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.45457251"
                        y3="-5.53007065"
                        z3="-1.83339686"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.28369734"
                        y3="-6.32333778"
                        z3="-2.67061113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.15575053"
                        y3="-5.91658115"
                        z3="-2.99605025"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.15822303"
                        y3="-4.53048387"
                        z3="-2.67481824"/>
                  <atom elementType="S"
                        id="a32"
                        x3="4.32831252"
                        y3="-3.18465626"
                        z3="-0.45812438"/>
                  <atom elementType="S"
                        id="a33"
                        x3="-2.86973024"
                        y3="-2.27065451"
                        z3="2.61548807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.50241451"
                        y3="0.77705817"
                        z3="1.00974682"/>
                  <atom elementType="S"
                        id="a35"
                        x3="-0.37800363"
                        y3="-5.11765797"
                        z3="1.71511239"/>
                  <atom elementType="S"
                        id="a36"
                        x3="-4.14474951"
                        y3="-5.43921722"
                        z3="0.76821222"/>
                  <atom elementType="Li"
                        id="a37"
                        x3="-1.98772939"
                        y3="-5.43526229"
                        z3="-0.02562257"/>
                  <atom elementType="Li"
                        id="a38"
                        x3="-2.65767802"
                        y3="-4.66278285"
                        z3="2.43335836"/>
                  <atom elementType="Li"
                        id="a39"
                        x3="5.17743789"
                        y3="-4.98480603"
                        z3="0.78017724"/>
                  <atom elementType="Li"
                        id="a40"
                        x3="-0.82330909"
                        y3="-2.80287079"
                        z3="1.59709345"/>
                  <atom elementType="Li"
                        id="a41"
                        x3="-3.36258375"
                        y3="-0.27843013"
                        z3="1.67318077"/>
                  <atom elementType="Li"
                        id="a42"
                        x3="1.17466391"
                        y3="-5.01133724"
                        z3="0.08058973"/>
                  <atom elementType="Li"
                        id="a43"
                        x3="-3.85103933"
                        y3="-3.15736808"
                        z3="0.62637506"/>
                  <atom elementType="Li"
                        id="a44"
                        x3="3.56617225"
                        y3="-1.18385257"
                        z3="0.51201062"/>
                  <atom elementType="Li"
                        id="a45"
                        x3="5.31277461"
                        y3="-2.6456953"
                        z3="-2.50991343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a38 a35" order="S"/>
                  <bond atomRefs2="a41 a11" order="S"/>
                  <bond atomRefs2="a42 a22" order="S"/>
                  <bond atomRefs2="a42 a27" order="S"/>
                  <bond atomRefs2="a42 a26" order="S"/>
               </bondArray>
               <formula concise="C22H10Li9S4">
                  <atomArray count="22 10 9 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.9643999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li9S4/c23-33(24)22-18-17-12-3-1-9-7-8-2-6-13(10-4-5-11(19(18)26-33)16(14(8)10)15(9)17)25-34-27-32-28-35(29-34,30(32)34)31(22)20(12)21(22)31/h1-7,13,20-21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,32;37;38;39;40;41;42;43;44;45;33;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1;;;;;;;;;;;;/rA:45nC3C3C3HC3C3C3C3C3C3CC3C3C3C3C3C3HHHHCC3C3C3CCHHHHSSHSS3Li2Li3LiLi2Li2Li4Li2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;;;s35s36;s33s35s36;s32;s33s35;s11s33;s22s26s27s35;s33s36;s17s32;s32;/rC:-2.1291,-2.9205,-1.6978;-3.2843,-2.1084,-1.4726;-.858,-2.4674,-1.2401;-4.2374,-2.4426,-1.8737;-3.2027,-.8594,-.863;-.759,-1.2103,-.5661;-1.9204,-.3892,-.3927;-4.3352,-.0321,-.6065;-1.8197,.8516,.2759;-4.205,1.2011,.0333;-2.9851,1.6551,.4997;.5057,-.807,-.0568;.5455,.45,.6156;-.5499,1.2425,.7716;.3118,-3.2587,-1.4175;1.578,-2.7879,-.8783;1.6956,-1.5762,-.183;-.4664,2.1907,1.2914;-2.8922,2.6076,1.0056;-5.3127,-.3696,-.9305;-5.0947,1.7987,.1999;2.717,-3.6813,-1.053;.1974,-4.5307,-2.0649;-2.1974,-4.1684,-2.3274;-1.0672,-4.9538,-2.5033;2.5814,-4.8954,-1.7182;1.3594,-5.3602,-2.1821;3.4546,-5.5301,-1.8334;1.2837,-6.3233,-2.6706;-1.1558,-5.9166,-2.9961;-3.1582,-4.5305,-2.6748;4.3283,-3.1847,-.4581;-2.8697,-2.2707,2.6155;1.5024,.7771,1.0097;-.378,-5.1177,1.7151;-4.1447,-5.4392,.7682;-1.9877,-5.4353,-.0256;-2.6577,-4.6628,2.4334;5.1774,-4.9848,.7802;-.8233,-2.8029,1.5971;-3.3626,-.2784,1.6732;1.1747,-5.0113,.0806;-3.851,-3.1574,.6264;3.5662,-1.1839,.512;5.3128,-2.6457,-2.5099;/R:/0/N:24,8,25,14,13,10,2,5,1,9,12,23,11,7,3,6,15,16,17,27,26,22,39,45,41,44,43,37,40,38,42,36,32,33,35/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.2,27.2,28.2,29.2,30.3,31.4,32.3</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="4">c h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">22 10 4 9</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 4 36 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 2 18 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-mSVP def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="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="1068" startLine="1068">
                     <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="-2.12910815"
                                 y3="-2.92046038"
                                 z3="-1.69783006"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.28427501"
                                 y3="-2.10843247"
                                 z3="-1.47257468"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.85795145"
                                 y3="-2.46744599"
                                 z3="-1.24008706"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.23739092"
                                 y3="-2.4425961"
                                 z3="-1.87369555"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.20266822"
                                 y3="-0.85939117"
                                 z3="-0.86298111"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.75903419"
                                 y3="-1.21029463"
                                 z3="-0.56608334"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9204278"
                                 y3="-0.38915245"
                                 z3="-0.39272815"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.33521639"
                                 y3="-0.03210552"
                                 z3="-0.60647128"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.81970053"
                                 y3="0.85156143"
                                 z3="0.27585012"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.20498805"
                                 y3="1.20114556"
                                 z3="0.03333964"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.98511081"
                                 y3="1.6551001"
                                 z3="0.49971105"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.50566367"
                                 y3="-0.80699714"
                                 z3="-0.05680283"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.54554432"
                                 y3="0.45001558"
                                 z3="0.61558537"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.54990444"
                                 y3="1.24252897"
                                 z3="0.77163317"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.31184171"
                                 y3="-3.25869204"
                                 z3="-1.41751173"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.57801905"
                                 y3="-2.78790994"
                                 z3="-0.87828117"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6955932"
                                 y3="-1.57621423"
                                 z3="-0.18304508"/>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.46636464"
                                 y3="2.19070761"
                                 z3="1.29141679"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.89216963"
                                 y3="2.60758217"
                                 z3="1.00563278"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.31267553"
                                 y3="-0.36956768"
                                 z3="-0.9305447"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.09469518"
                                 y3="1.79873889"
                                 z3="0.19985397"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.71701259"
                                 y3="-3.68125238"
                                 z3="-1.05296567"/>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.19739478"
                                 y3="-4.5307396"
                                 z3="-2.06488201"/>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.19737419"
                                 y3="-4.16838461"
                                 z3="-2.32741071"/>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.06715434"
                                 y3="-4.95376744"
                                 z3="-2.50328276"/>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.58137901"
                                 y3="-4.89539666"
                                 z3="-1.71815527"/>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.35942197"
                                 y3="-5.36016998"
                                 z3="-2.18214578"/>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.45457251"
                                 y3="-5.53007065"
                                 z3="-1.83339686"/>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.28369734"
                                 y3="-6.32333778"
                                 z3="-2.67061113"/>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.15575054"
                                 y3="-5.91658115"
                                 z3="-2.99605025"/>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.15822303"
                                 y3="-4.53048387"
                                 z3="-2.67481824"/>
                           <atom elementType="S"
                                 id="a32"
                                 x3="4.32831252"
                                 y3="-3.18465626"
                                 z3="-0.45812438"/>
                           <atom elementType="S"
                                 id="a33"
                                 x3="-2.86973024"
                                 y3="-2.27065451"
                                 z3="2.61548807"/>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.5024145"
                                 y3="0.77705817"
                                 z3="1.00974682"/>
                           <atom elementType="S"
                                 id="a35"
                                 x3="-0.37800363"
                                 y3="-5.11765797"
                                 z3="1.71511239"/>
                           <atom elementType="S"
                                 id="a36"
                                 x3="-4.1447495"
                                 y3="-5.43921722"
                                 z3="0.76821221"/>
                           <atom elementType="Li"
                                 id="a37"
                                 x3="-1.98772939"
                                 y3="-5.4352623"
                                 z3="-0.02562258"/>
                           <atom elementType="Li"
                                 id="a38"
                                 x3="-2.65767802"
                                 y3="-4.66278285"
                                 z3="2.43335836"/>
                           <atom elementType="Li"
                                 id="a39"
                                 x3="5.17743789"
                                 y3="-4.98480603"
                                 z3="0.78017723"/>
                           <atom elementType="Li"
                                 id="a40"
                                 x3="-0.82330909"
                                 y3="-2.80287079"
                                 z3="1.59709345"/>
                           <atom elementType="Li"
                                 id="a41"
                                 x3="-3.36258375"
                                 y3="-0.27843012"
                                 z3="1.67318077"/>
                           <atom elementType="Li"
                                 id="a42"
                                 x3="1.17466391"
                                 y3="-5.01133724"
                                 z3="0.08058974"/>
                           <atom elementType="Li"
                                 id="a43"
                                 x3="-3.85103933"
                                 y3="-3.15736808"
                                 z3="0.62637506"/>
                           <atom elementType="Li"
                                 id="a44"
                                 x3="3.56617225"
                                 y3="-1.18385257"
                                 z3="0.51201062"/>
                           <atom elementType="Li"
                                 id="a45"
                                 x3="5.31277461"
                                 y3="-2.6456953"
                                 z3="-2.50991344"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a45" order="S"/>
                           <bond atomRefs2="a33 a38" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a35 a40" order="S"/>
                           <bond atomRefs2="a35 a42" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a43" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a38 a35" order="S"/>
                           <bond atomRefs2="a41 a11" order="S"/>
                           <bond atomRefs2="a42 a22" order="S"/>
                           <bond atomRefs2="a42 a27" order="S"/>
                           <bond atomRefs2="a42 a26" order="S"/>
                        </bondArray>
                        <formula concise="C22H10Li9S4">
                           <atomArray count="22 10 9 4" elementType="C H Li S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">454.9643999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li9S4/c23-33(24)22-18-17-12-3-1-9-7-8-2-6-13(10-4-5-11(19(18)26-33)16(14(8)10)15(9)17)25-34-27-32-28-35(29-34,30(32)34)31(22)20(12)21(22)31/h1-7,13,20-21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,14,25,24,13,27,26,2,17,9,23,5,1,12,16,22,7,15,6,3,32;37;38;39;40;41;42;43;44;45;33;35;36/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1;;;;;;;;;;;;/rA:45nC3C3C3HC3C3C3C3C3C3CC3C3C3C3C3C3HHHHCC3C3C3CCHHHHSSHSS3Li2Li3LiLi2Li2Li4Li2Li2Li/rB:s1;s1;s2;s2;s3;s5s6;s5;s7;s8;s9s10;s6;s12;s9s13;s3;s15;s12s16;s14;s11;s8;s10;s16;s15;s1;s23s24;s22;s23s26;s26;s27;s25;s24;s22;;s13;;;s35s36;s33s35s36;s32;s33s35;s11s33;s22s26s27s35;s33s36;s17s32;s32;/rC:-2.1291,-2.9205,-1.6978;-3.2843,-2.1084,-1.4726;-.858,-2.4674,-1.2401;-4.2374,-2.4426,-1.8737;-3.2027,-.8594,-.863;-.759,-1.2103,-.5661;-1.9204,-.3892,-.3927;-4.3352,-.0321,-.6065;-1.8197,.8516,.2759;-4.205,1.2011,.0333;-2.9851,1.6551,.4997;.5057,-.807,-.0568;.5455,.45,.6156;-.5499,1.2425,.7716;.3118,-3.2587,-1.4175;1.578,-2.7879,-.8783;1.6956,-1.5762,-.183;-.4664,2.1907,1.2914;-2.8922,2.6076,1.0056;-5.3127,-.3696,-.9305;-5.0947,1.7987,.1999;2.717,-3.6813,-1.053;.1974,-4.5307,-2.0649;-2.1974,-4.1684,-2.3274;-1.0672,-4.9538,-2.5033;2.5814,-4.8954,-1.7182;1.3594,-5.3602,-2.1821;3.4546,-5.5301,-1.8334;1.2837,-6.3233,-2.6706;-1.1558,-5.9166,-2.9961;-3.1582,-4.5305,-2.6748;4.3283,-3.1847,-.4581;-2.8697,-2.2707,2.6155;1.5024,.7771,1.0097;-.378,-5.1177,1.7151;-4.1447,-5.4392,.7682;-1.9877,-5.4353,-.0256;-2.6577,-4.6628,2.4334;5.1774,-4.9848,.7802;-.8233,-2.8029,1.5971;-3.3626,-.2784,1.6732;1.1747,-5.0113,.0806;-3.851,-3.1574,.6264;3.5662,-1.1839,.512;5.3128,-2.6457,-2.5099;/R:/0/N:24,8,25,14,13,10,2,5,1,9,12,23,11,7,3,6,15,16,17,27,26,22,39,45,41,44,43,37,40,38,42,36,32,33,35/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,25.2,26.2,27.2,28.2,29.2,30.3,31.4,32.3</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.26306351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.99146884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.21712473</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.33321814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.93161514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.27480053</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   921 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.26306351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.99146884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.21712473</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.33321814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-4.93161514</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.27480053</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">2026-02-06T11:30:54.285</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="t:coordx" size="6075">0.0126346686 0.0463470121 -0.0622280838 -0.0237617162 0.1167404794 -0.0766872328 -0.0161898148 -0.0260348618 0.0165508012 0.0545388260 0.0199039927 -0.0295281215 -0.0198721557 0.0296688055 -0.0133874228 -0.0345412316 0.0322975295 -0.0176846362 0.0074660989 -0.0046779517 -0.0068248301 0.0060583979 -0.0090393772 0.0367817467 -0.0030078286 0.0100449595 -0.0111235431 -0.0264603322 -0.0134765141 0.0021048010 -0.0162525319 -0.0194694763 -0.0131251709 0.0150226248 0.1362900346 0.0178060931 -0.0047827905 0.0096251426 -0.0180830435 -0.0038454313 -0.0083456034 -0.0449037776 -0.0910827106 -0.0420087707 0.0016894970 0.0345067000 -0.0002607358 0.0053857584 0.0033828117 0.0123168886 -0.0150674689 0.0069669495 -0.0649224180 0.0140238821 -0.0872476146 0.0013785954 0.0079949386 -0.0606088430 0.0334331129 -0.0098032622 -0.0909277839 -0.0357742926 0.2528256882 0.0071292870 0.0764204524 -0.0726187102 0.0298122836 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                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
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                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
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               <formula concise="C22H10Li9S4">
                  <atomArray count="22 10 9 4" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">454.9643999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H10S.9Li.3S/c23-18-9-8-13-5-6-15-10-14-3-1-2-12-4-7-16-11-17(18)20(13)22(15)21(16)19(12)14;;;;;;;;;;;;/h1-10H;;;;;;;;;;;;/rC22H10Li9S4/c23-33(24)22-18-17-12-3-1-9-7-8-2-6-13(10-4-5-11(19(18)26-33)16(14(8)10)15(9)17)25-34-27-32-28-35(29-34,30(32)34)31(22)20(12)21(22)31/h1-7,13,20-21H">
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               </formula>
            </molecule>
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               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">503</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">117</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">503</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">117</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">1498</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">662</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">4626.31</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">1420.46</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">3665.14</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.941631</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.053308</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.994939</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2501.7877631108695</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2501.8011032455</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.3830558689</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.3963960035</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1-3,5-17,22-27 4,18-21,28-31,34 32,33,35,36 37-45</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">233.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-234.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-1.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-310.639826 333.721481 23.081655 -1149.066327 1157.043919 7.977592 -64.028523 59.037971 -4.990553</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">63.3558</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-167.317217</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">343.454613</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">6364.948473 -6451.799554 -86.851081 9774.736232 -10012.724382 -237.988150 1724.716347 -1901.828767 -177.112420 459.724477 -637.199962 -177.475485 -777.209750 781.344522 4.134773 741.643167 -696.663728 44.979439</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">0.20222812981000002</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.298503116856</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.85609</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.29944769876</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-2501.58553498119</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">1-117</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">1-117</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
