<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,9-17</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,8</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-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">7,18-21,25</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">22-24</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">26-27</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="5">c n h s li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="5">6s3p3d1f 6s3p3d1f 3s2p 6s6p3d1f 5s4p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.81562391"
                        y3="-3.13380764"
                        z3="0.25349497"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.01682177"
                        y3="-2.6258617"
                        z3="0.18877598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.38231496"
                        y3="-2.38694773"
                        z3="0.19897198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.09482176"
                        y3="-1.29027985"
                        z3="0.06533099"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30857996"
                        y3="-0.98053189"
                        z3="0.09780099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99053489"
                        y3="-0.44002695"
                        z3="0.030502"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.74912092"
                        y3="-4.21322652"
                        z3="0.35029596"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.33365562"
                        y3="-0.75252291"
                        z3="-0.032619"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20174986"
                        y3="0.95576289"
                        z3="-0.09354499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.60958659"
                        y3="0.57980893"
                        z3="-0.17061098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49861672"
                        y3="1.43770684"
                        z3="-0.19836498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47095283"
                        y3="-0.14934198"
                        z3="0.042607"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22798286"
                        y3="1.29872585"
                        z3="0.07257199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05202899"
                        y3="1.7807398"
                        z3="-0.04891799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.64192781"
                        y3="-3.00027766"
                        z3="0.22731397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.75882769"
                        y3="-2.22930975"
                        z3="0.09251699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.72024269"
                        y3="-0.81563991"
                        z3="-0.04496299"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7243048"
                        y3="-4.07595054"
                        z3="0.32556196"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.73010658"
                        y3="-2.70374169"
                        z3="0.06726799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.19942698"
                        y3="2.85323268"
                        z3="-0.04597199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6789547"
                        y3="2.49946272"
                        z3="-0.29483497"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.43882472"
                        y3="2.53874771"
                        z3="0.37344896"/>
                  <atom elementType="S"
                        id="a23"
                        x3="4.29544451"
                        y3="-0.13017499"
                        z3="-0.39051896"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.21860141"
                        y3="1.07823488"
                        z3="-0.29011197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.11832353"
                        y3="-1.39194984"
                        z3="-0.008814"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.81156057"
                        y3="1.95041178"
                        z3="-1.47024383"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.21587352"
                        y3="1.38272084"
                        z3="1.46571183"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S3">
                  <atomArray count="14 6 2 2 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2401999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S3.2Li/c17-8-2-1-6-5-15-14-12-7(4-10(19)16-14)3-9(18)13(8)11(6)12;;/h1-5,16H;;/rC14H6Li2N2S3/c19-10-4-7-3-9-13-8(20-15-21(9)16-20)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1,19.1;;/rA:27nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3S1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;/rC:-.8156,-3.1338,.2535;-2.0168,-2.6259,.1888;.3823,-2.3869,.199;-2.0948,-1.2903,.0653;.3086,-.9805,.0978;-.9905,-.44,.0305;-.7491,-4.2132,.3503;-3.3337,-.7525,-.0326;-1.2017,.9558,-.0935;-3.6096,.5798,-.1706;-2.4986,1.4377,-.1984;1.471,-.1493,.0426;1.228,1.2987,.0726;-.052,1.7807,-.0489;1.6419,-3.0003,.2273;2.7588,-2.2293,.0925;2.7202,-.8156,-.045;1.7243,-4.076,.3256;3.7301,-2.7037,.0673;-.1994,2.8532,-.046;-2.679,2.4995,-.2948;2.4388,2.5387,.3734;4.2954,-.1302,-.3905;-5.2186,1.0782,-.2901;-4.1183,-1.3919,-.0088;3.8116,1.9504,-1.4702;4.2159,1.3827,1.4657;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,26,27,2,8,24,23,22/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,20.3,21.3</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="5">c n h s li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="5">14 2 6 3 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="5">52 52 11 72 23</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="5">37 37 9 46 17</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="5">def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="5">[6s3p3d1f|12s6p3d1f] [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">0.10901036</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.12134576</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00601909</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.04874332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.18099589</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00351214</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   975 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-08-04T11:05:07.040</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-1856.443368837</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.81562391"
                        y3="-3.13380765"
                        z3="0.25349497"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.01682177"
                        y3="-2.6258617"
                        z3="0.18877598"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.38231496"
                        y3="-2.38694773"
                        z3="0.19897198"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.09482176"
                        y3="-1.29027985"
                        z3="0.06533099"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30857996"
                        y3="-0.98053189"
                        z3="0.09780099"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.99053489"
                        y3="-0.44002695"
                        z3="0.030502"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.74912092"
                        y3="-4.21322652"
                        z3="0.35029596"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.33365562"
                        y3="-0.75252292"
                        z3="-0.03261899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20174986"
                        y3="0.95576289"
                        z3="-0.09354499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.60958659"
                        y3="0.57980894"
                        z3="-0.17061098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49861672"
                        y3="1.43770684"
                        z3="-0.19836498"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47095283"
                        y3="-0.14934198"
                        z3="0.04260699"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.22798286"
                        y3="1.29872585"
                        z3="0.07257199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.05202899"
                        y3="1.7807398"
                        z3="-0.048918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.64192781"
                        y3="-3.00027766"
                        z3="0.22731398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.75882769"
                        y3="-2.22930975"
                        z3="0.09251699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.72024269"
                        y3="-0.81563991"
                        z3="-0.04496299"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7243048"
                        y3="-4.07595054"
                        z3="0.32556196"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.73010658"
                        y3="-2.70374169"
                        z3="0.06726799"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.19942698"
                        y3="2.85323268"
                        z3="-0.04597199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67895469"
                        y3="2.49946272"
                        z3="-0.29483497"/>
                  <atom elementType="S"
                        id="a22"
                        x3="2.43882472"
                        y3="2.53874771"
                        z3="0.37344896"/>
                  <atom elementType="S"
                        id="a23"
                        x3="4.29544451"
                        y3="-0.13017499"
                        z3="-0.39051896"/>
                  <atom elementType="S"
                        id="a24"
                        x3="-5.21860141"
                        y3="1.07823488"
                        z3="-0.29011197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.11832353"
                        y3="-1.39194984"
                        z3="-0.008814"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.81156057"
                        y3="1.95041178"
                        z3="-1.47024383"/>
                  <atom elementType="Li"
                        id="a27"
                        x3="4.21587352"
                        y3="1.38272084"
                        z3="1.46571184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
               </bondArray>
               <formula concise="C14H6Li2N2S3">
                  <atomArray count="14 6 2 2 3" elementType="C H Li N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2401999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H6N2S3.2Li/c17-8-2-1-6-5-15-14-12-7(4-10(19)16-14)3-9(18)13(8)11(6)12;;/h1-5,16H;;/rC14H6Li2N2S3/c19-10-4-7-3-9-13-8(20-15-21(9)16-20)2-1-6-5-17-14(18-10)12(7)11(6)13/h1-5,18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,2,8,23,22,24;26;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1,19.1;;/rA:27nC3N2C3C3C3C3HNC3C3C3C3C3C3C3C3C3HHHHS3S3S1HLi2Li2/rB:s1;s1;s2;s3;s4s5;s1;s4;s6;s8;s9s10;s5;s12;s9s13;s3;s15;s12s16;s15;s16;s14;s11;s13;s17;s10;s8;s22s23;s22s23;/rC:-.8156,-3.1338,.2535;-2.0168,-2.6259,.1888;.3823,-2.3869,.199;-2.0948,-1.2903,.0653;.3086,-.9805,.0978;-.9905,-.44,.0305;-.7491,-4.2132,.3503;-3.3337,-.7525,-.0326;-1.2017,.9558,-.0935;-3.6096,.5798,-.1706;-2.4986,1.4377,-.1984;1.471,-.1493,.0426;1.228,1.2987,.0726;-.052,1.7807,-.0489;1.6419,-3.0003,.2273;2.7588,-2.2293,.0925;2.7202,-.8156,-.045;1.7243,-4.076,.3256;3.7301,-2.7037,.0673;-.1994,2.8532,-.046;-2.679,2.4995,-.2948;2.4388,2.5387,.3734;4.2954,-.1302,-.3905;-5.2186,1.0782,-.2901;-4.1183,-1.3919,-.0088;3.8116,1.9504,-1.4702;4.2159,1.3827,1.4657;/R:/0/N:15,16,14,11,1,3,9,17,13,10,5,6,12,4,26,27,2,8,24,23,22/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1,20.3,21.3</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">818</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">79</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">818</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">1102</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">488</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">5050.83</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">1029.12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2218.78</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.050676</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.048845</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001831</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1856.4433688367308</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1856.4478399181</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0972071003</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1016781816</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">c n h s li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="5">2.00 1.83 1.30 2.16 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="5">1,3-6,9-17 2,8 7,18-21,25 22-24 26,27</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">7.701445 1.452721 9.154166 -28.597351 28.569359 -0.027992 -0.554918 0.910462 0.355544</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">23.2852</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-101.945315</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">61.085891</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4860.785820 -4978.437784 -117.651965 1772.695239 -1867.850523 -95.155284 75.465460 -168.494157 -93.028698 -25.641044 57.756555 32.115512 81.652391 -80.921979 0.730412 -55.019797 49.946887 -5.072909</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>
