<?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">1-3,5-7,9-18</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">4,8,19-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">25-27</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">28-29</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">cam-b3lyp</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-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.02363666"
                        y3="-2.36974473"
                        z3="-0.07718599"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.90017156"
                        y3="-1.34156685"
                        z3="-0.031458"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.61304682"
                        y3="-2.14472376"
                        z3="-0.09222199"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.96642844"
                        y3="-1.52586783"
                        z3="-0.001391"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.43260261"
                        y3="0.009736"
                        z3="-0.011328"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.10667787"
                        y3="-0.82190891"
                        z3="-0.10927899"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03767477"
                        y3="0.25653097"
                        z3="-0.07409299"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.37832562"
                        y3="-3.39292962"
                        z3="-0.08329099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.31387851"
                        y3="1.09157588"
                        z3="0.07425899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57685282"
                        y3="1.59252682"
                        z3="-0.08606099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84439856"
                        y3="2.39562973"
                        z3="0.08995399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48420172"
                        y3="2.6486647"
                        z3="0.001871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.30371697"
                        y3="-0.57664793"
                        z3="-0.11492599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.71424792"
                        y3="0.79624191"
                        z3="-0.34788396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.18609198"
                        y3="1.81207879"
                        z3="-0.29848297"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.71016492"
                        y3="-3.20637864"
                        z3="-0.05522599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63634393"
                        y3="-2.96464266"
                        z3="0.08176699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.16933187"
                        y3="-1.66900881"
                        z3="0.11999799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.07725888"
                        y3="-4.22494352"
                        z3="-0.07180199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.31378885"
                        y3="-3.79805057"
                        z3="0.21216898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.14459198"
                        y3="2.82367468"
                        z3="-0.49950994"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.11749376"
                        y3="3.66773458"
                        z3="-0.011119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.37878839"
                        y3="0.8994969"
                        z3="0.13041299"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.54284848"
                        y3="3.21967763"
                        z3="0.16003798"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.26850874"
                        y3="1.25838186"
                        z3="-1.08113288"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.83607268"
                        y3="-1.56932082"
                        z3="0.66291092"/>
                  <atom elementType="S"
                        id="a27"
                        x3="3.5414786"
                        y3="2.00526377"
                        z3="0.41078995"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.20359052"
                        y3="-0.11125099"
                        z3="-0.58794893"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.82799168"
                        y3="0.39570996"
                        z3="2.01891077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a28 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S3">
                  <atomArray count="16 8 2 3" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2481999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S3.2Li/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(19-18)16(12)15(10)14(9)11;;/h1-8H;;/rC16H8Li2S3/c1-2-9-4-5-10-6-7-12-16-13(20-18-19(12)17-21(18)20)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,27,25;28;29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;/rA:29nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHS3S3S3Li3Li2/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s25;s25s26s27;s26s27;/rC:-3.0236,-2.3697,-.0772;-3.9002,-1.3416,-.0315;-1.613,-2.1447,-.0922;-4.9664,-1.5259,-.0014;-3.4326,.0097,-.0113;-1.1067,-.8219,-.1093;-2.0377,.2565,-.0741;-3.3783,-3.3929,-.0833;-4.3139,1.0916,.0743;-1.5769,1.5925,-.0861;-3.8444,2.3956,.09;-2.4842,2.6487,.0019;.3037,-.5766,-.1149;.7142,.7962,-.3479;-.1861,1.8121,-.2985;-.7102,-3.2064,-.0552;.6363,-2.9646,.0818;1.1693,-1.669,.12;-1.0773,-4.2249,-.0718;1.3138,-3.7981,.2122;.1446,2.8237,-.4995;-2.1175,3.6677,-.0111;-5.3788,.8995,.1304;-4.5428,3.2197,.16;2.2685,1.2584,-1.0811;2.8361,-1.5693,.6629;3.5415,2.0053,.4108;4.2036,-.1113,-.5879;2.828,.3957,2.0189;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,29,28,26,25,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3</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">16 8 3 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f] [5s4p|11s4p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="236" startLine="236">
                     <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">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.00429243</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.00000714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01003955</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-0.15555089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.01576916</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.01880518</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   550 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-07-05T08:20:01.909</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1824.325140640</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-3.02363666"
                        y3="-2.36974473"
                        z3="-0.07718599"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.90017156"
                        y3="-1.34156685"
                        z3="-0.031458"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.61304682"
                        y3="-2.14472376"
                        z3="-0.09222199"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.96642843"
                        y3="-1.52586782"
                        z3="-0.001391"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.43260261"
                        y3="0.009736"
                        z3="-0.011328"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.10667787"
                        y3="-0.82190891"
                        z3="-0.10927899"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.03767477"
                        y3="0.25653097"
                        z3="-0.07409299"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.37832562"
                        y3="-3.39292962"
                        z3="-0.08329099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.31387851"
                        y3="1.09157587"
                        z3="0.07425899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57685282"
                        y3="1.59252682"
                        z3="-0.08606099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.84439857"
                        y3="2.39562973"
                        z3="0.08995399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48420172"
                        y3="2.6486647"
                        z3="0.001871"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.30371696"
                        y3="-0.57664793"
                        z3="-0.11492599"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.71424792"
                        y3="0.79624191"
                        z3="-0.34788396"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.18609198"
                        y3="1.81207879"
                        z3="-0.29848296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.71016492"
                        y3="-3.20637864"
                        z3="-0.05522599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63634393"
                        y3="-2.96464266"
                        z3="0.08176699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.16933187"
                        y3="-1.66900881"
                        z3="0.11999799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.07725888"
                        y3="-4.22494352"
                        z3="-0.07180199"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.31378885"
                        y3="-3.79805057"
                        z3="0.21216898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.14459198"
                        y3="2.82367468"
                        z3="-0.49950995"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.11749376"
                        y3="3.66773458"
                        z3="-0.011119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.37878839"
                        y3="0.8994969"
                        z3="0.13041298"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.54284848"
                        y3="3.21967763"
                        z3="0.16003798"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.26850874"
                        y3="1.25838186"
                        z3="-1.08113288"/>
                  <atom elementType="S"
                        id="a26"
                        x3="2.83607268"
                        y3="-1.56932082"
                        z3="0.66291092"/>
                  <atom elementType="S"
                        id="a27"
                        x3="3.5414786"
                        y3="2.00526377"
                        z3="0.41078996"/>
                  <atom elementType="Li"
                        id="a28"
                        x3="4.20359053"
                        y3="-0.11125099"
                        z3="-0.58794893"/>
                  <atom elementType="Li"
                        id="a29"
                        x3="2.82799168"
                        y3="0.39570996"
                        z3="2.01891077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a25" order="S"/>
                  <bond atomRefs2="a28 a27" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2S3">
                  <atomArray count="16 8 2 3" elementType="C H Li S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.2481999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S3.2Li/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(19-18)16(12)15(10)14(9)11;;/h1-8H;;/rC16H8Li2S3/c1-2-9-4-5-10-6-7-12-16-13(20-18-19(12)17-21(18)20)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,27,25;28;29/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1;;/rA:29nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHS3S3S3Li3Li2/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;s25;s25s26s27;s26s27;/rC:-3.0236,-2.3697,-.0772;-3.9002,-1.3416,-.0315;-1.613,-2.1447,-.0922;-4.9664,-1.5259,-.0014;-3.4326,.0097,-.0113;-1.1067,-.8219,-.1093;-2.0377,.2565,-.0741;-3.3783,-3.3929,-.0833;-4.3139,1.0916,.0743;-1.5769,1.5925,-.0861;-3.8444,2.3956,.09;-2.4842,2.6487,.0019;.3037,-.5766,-.1149;.7142,.7962,-.3479;-.1861,1.8121,-.2985;-.7102,-3.2064,-.0552;.6363,-2.9646,.0818;1.1693,-1.669,.12;-1.0773,-4.2249,-.0718;1.3138,-3.7981,.2122;.1446,2.8237,-.4995;-2.1175,3.6677,-.0111;-5.3788,.8995,.1304;-4.5428,3.2197,.16;2.2685,1.2584,-1.0811;2.8361,-1.5693,.6629;3.5415,2.0053,.4108;4.2036,-.1113,-.5879;2.828,.3957,2.0189;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,29,28,26,25,27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.3,19.3,20.3,21.3</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">836</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">79</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">836</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">79</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">1162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">486</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">4971.02</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">1030.89</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2285.33</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.048113</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.046570</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001543</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1824.3251406402208</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1824.3274302154</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0558075879</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0580971630</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">1-3,5-7,9-18 4,8,19-24 25-27 28,29</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">158.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-158.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-24.577040 25.030451 0.453411 -2.491527 2.199814 -0.291713 -2.971219 4.139489 1.168270</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">3.2704</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-94.536504</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">27.752116</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3986.022749 -4065.472960 -79.450211 1929.694576 -2037.293428 -107.598853 156.613103 -253.173550 -96.560448 114.270711 -119.752114 -5.481403 88.218213 -85.540825 2.677387 -92.245231 96.529352 4.284120</array>
               </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">1-79</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">1-79</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
