<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1,3-6,8-14,18,20-22,29-31</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">2,7,19</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">15-17,23-26</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">27-28</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>
                  </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 n h s</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 4s2p1d 2s 4s3p1d</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.58177109"
                        y3="-2.62601579"
                        z3="-0.4449991"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.64093897"
                        y3="-1.89881261"
                        z3="-0.24937214"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.28636171"
                        y3="-2.0938788"
                        z3="-0.58601301"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.46122944"
                        y3="-0.54698047"
                        z3="-0.18824176"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.04774579"
                        y3="-0.72331214"
                        z3="-0.52804668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.18584333"
                        y3="0.07339773"
                        z3="-0.3226975"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.55935674"
                        y3="0.18869701"
                        z3="0.00358151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.06589341"
                        y3="1.47602578"
                        z3="-0.25702047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.43315047"
                        y3="1.5034681"
                        z3="0.06253558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23105712"
                        y3="2.19973333"
                        z3="-0.05943175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27204389"
                        y3="-0.12718759"
                        z3="-0.67492411"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34999933"
                        y3="1.30489023"
                        z3="-0.59776376"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.24520849"
                        y3="2.05967172"
                        z3="-0.40056277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.75774131"
                        y3="-2.97725692"
                        z3="-0.79783044"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.33397364"
                        y3="3.13699169"
                        z3="-0.34798886"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.22260223"
                        y3="3.27966943"
                        z3="0.00090063"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.34980048"
                        y3="2.06137941"
                        z3="0.21809039"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.67754609"
                        y3="-4.36968582"
                        z3="-0.8986888"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.67203656"
                        y3="-4.00806767"
                        z3="-0.5307002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.67052161"
                        y3="-4.92144259"
                        z3="-0.74629996"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.14426809"
                        y3="-4.39956219"
                        z3="-1.2686813"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.8740524"
                        y3="-5.04665345"
                        z3="-1.1318426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0201737"
                        y3="-5.00545965"
                        z3="-1.45182254"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.85446191"
                        y3="-6.12577586"
                        z3="-1.21831938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6016969"
                        y3="-4.39758431"
                        z3="-0.42757693"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.31679904"
                        y3="1.77945014"
                        z3="-0.70206593"/>
                  <atom elementType="S"
                        id="a27"
                        x3="-1.01724404"
                        y3="-6.53369391"
                        z3="-0.8202407"/>
                  <atom elementType="S"
                        id="a28"
                        x3="4.04479578"
                        y3="-1.42787335"
                        z3="-1.16725881"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.28597596"
                        y3="-1.03974055"
                        z3="-0.87746432"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.16847376"
                        y3="-3.02988421"
                        z3="-1.15751064"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.97272177"
                        y3="-2.38951216"
                        z3="-0.92659458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C19H7N3S2">
                  <atomArray count="19 7 3 2" elementType="C H N S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.3533999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H7N3S2/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19/h1-6,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1/rA:31nC3N2C3C3C3C3N2C3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21s28;s14s29s30;/rC:-1.5818,-2.626,-.445;-2.6409,-1.8988,-.2494;-.2864,-2.0939,-.586;-2.4612,-.547,-.1882;-.0477,-.7233,-.528;-1.1858,.0734,-.3227;-3.5594,.1887,.0036;-1.0659,1.476,-.257;-3.4332,1.5035,.0625;-2.2311,2.1997,-.0594;1.272,-.1272,-.6749;1.35,1.3049,-.5978;.2452,2.0597,-.4006;.7577,-2.9773,-.7978;.334,3.137,-.348;-2.2226,3.2797,.0009;-4.3498,2.0614,.2181;.6775,-4.3697,-.8987;-1.672,-4.0081,-.5307;-.6705,-4.9214,-.7463;3.1443,-4.3996,-1.2687;1.8741,-5.0467,-1.1318;4.0202,-5.0055,-1.4518;1.8545,-6.1258,-1.2183;-2.6017,-4.3976,-.4276;2.3168,1.7795,-.7021;-1.0172,-6.5337,-.8202;4.0448,-1.4279,-1.1673;2.286,-1.0397,-.8775;3.1685,-3.0299,-1.1575;1.9727,-2.3895,-.9266;</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 n h s</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">19 3 7 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">25 25 4 36</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">15 15 2 18</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] [4s2p1d|8s4p1d] [2s|4s] [4s3p1d|10s7p1d]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="231" startLine="231">
                     <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="953" startLine="953">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.58177109"
                                 y3="-2.6260158"
                                 z3="-0.44499909"/>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.64093897"
                                 y3="-1.89881261"
                                 z3="-0.24937214"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.28636172"
                                 y3="-2.0938788"
                                 z3="-0.58601301"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.46122944"
                                 y3="-0.54698047"
                                 z3="-0.18824176"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.04774579"
                                 y3="-0.72331214"
                                 z3="-0.52804668"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.18584333"
                                 y3="0.07339772"
                                 z3="-0.3226975"/>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.55935674"
                                 y3="0.18869701"
                                 z3="0.00358151"/>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.06589341"
                                 y3="1.47602579"
                                 z3="-0.25702047"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.43315047"
                                 y3="1.5034681"
                                 z3="0.06253558"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.23105712"
                                 y3="2.19973333"
                                 z3="-0.05943175"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2720439"
                                 y3="-0.12718759"
                                 z3="-0.67492411"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.34999933"
                                 y3="1.30489024"
                                 z3="-0.59776376"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.24520849"
                                 y3="2.05967172"
                                 z3="-0.40056277"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.75774132"
                                 y3="-2.97725692"
                                 z3="-0.79783044"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.33397364"
                                 y3="3.13699169"
                                 z3="-0.34798886"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.22260223"
                                 y3="3.27966943"
                                 z3="0.00090063"/>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.34980048"
                                 y3="2.06137941"
                                 z3="0.21809039"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.67754609"
                                 y3="-4.36968582"
                                 z3="-0.8986888"/>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-1.67203656"
                                 y3="-4.00806767"
                                 z3="-0.5307002"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.67052161"
                                 y3="-4.9214426"
                                 z3="-0.74629996"/>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.14426808"
                                 y3="-4.39956218"
                                 z3="-1.2686813"/>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.8740524"
                                 y3="-5.04665345"
                                 z3="-1.1318426"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.0201737"
                                 y3="-5.00545965"
                                 z3="-1.45182254"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.85446191"
                                 y3="-6.12577586"
                                 z3="-1.21831939"/>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.60169689"
                                 y3="-4.39758431"
                                 z3="-0.42757694"/>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.31679904"
                                 y3="1.77945014"
                                 z3="-0.70206593"/>
                           <atom elementType="S"
                                 id="a27"
                                 x3="-1.01724404"
                                 y3="-6.53369391"
                                 z3="-0.8202407"/>
                           <atom elementType="S"
                                 id="a28"
                                 x3="4.04479578"
                                 y3="-1.42787335"
                                 z3="-1.16725882"/>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.28597596"
                                 y3="-1.03974055"
                                 z3="-0.87746433"/>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.16847376"
                                 y3="-3.02988421"
                                 z3="-1.15751064"/>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.97272177"
                                 y3="-2.38951216"
                                 z3="-0.92659458"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C19H7N3S2">
                           <atomArray count="19 7 3 2" elementType="C H N S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.3533999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H7N3S2/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19/h1-6,22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1/rA:31nC3N2C3C3C3C3N2C3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21s28;s14s29s30;/rC:-1.5818,-2.626,-.445;-2.6409,-1.8988,-.2494;-.2864,-2.0939,-.586;-2.4612,-.547,-.1882;-.0477,-.7233,-.528;-1.1858,.0734,-.3227;-3.5594,.1887,.0036;-1.0659,1.476,-.257;-3.4332,1.5035,.0625;-2.2311,2.1997,-.0594;1.272,-.1272,-.6749;1.35,1.3049,-.5978;.2452,2.0597,-.4006;.7577,-2.9773,-.7978;.334,3.137,-.348;-2.2226,3.2797,.0009;-4.3498,2.0614,.2181;.6775,-4.3697,-.8987;-1.672,-4.0081,-.5307;-.6705,-4.9214,-.7463;3.1443,-4.3996,-1.2687;1.8741,-5.0467,-1.1318;4.0202,-5.0055,-1.4518;1.8545,-6.1258,-1.2183;-2.6017,-4.3976,-.4276;2.3168,1.7795,-.7021;-1.0172,-6.5337,-.8202;4.0448,-1.4279,-1.1673;2.286,-1.0397,-.8775;3.1685,-3.0299,-1.1575;1.9727,-2.3895,-.9266;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.17497070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.59252558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.21946458</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.16717082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.54842099</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.21612264</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   691 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">0.17497070</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.59252558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.21946458</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.16717082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-3.54842099</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-1.21612264</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-01-31T23:20:37.651</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                        inline="InChI=1/C19H7N3S2/c23-19-9-3-4-10-14-13(9)15-12-8(16(14)24-10)2-1-7-5-6-20-17(11(7)12)21-18(15)22-19/h1-6,22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,22,21,10,9,8,11,18,30,6,5,14,31,3,29,4,1,20,7,2,19,27,28/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.1/rA:31nC3N2C3C3C3C3N2C3C3C3C3C3C3C3HHHC3NC3C3C3HHHHS1SC3C3C3/rB:s1;s1;s2;s3;s4s5;s4;s6;s7;s8s9;s5;s11;s8s12;s3;s13;s10;s9;s14;s1;s18s19;;s18s21;s21;s22;s19;s12;s20;;s11s28;s21s28;s14s29s30;/rC:-1.5818,-2.626,-.445;-2.6409,-1.8988,-.2494;-.2864,-2.0939,-.586;-2.4612,-.547,-.1882;-.0477,-.7233,-.528;-1.1858,.0734,-.3227;-3.5594,.1887,.0036;-1.0659,1.476,-.257;-3.4332,1.5035,.0625;-2.2311,2.1997,-.0594;1.272,-.1272,-.6749;1.35,1.3049,-.5978;.2452,2.0597,-.4006;.7577,-2.9773,-.7978;.334,3.137,-.348;-2.2226,3.2797,.0009;-4.3498,2.0614,.2181;.6775,-4.3697,-.8987;-1.672,-4.0081,-.5307;-.6705,-4.9214,-.7463;3.1443,-4.3996,-1.2687;1.8741,-5.0467,-1.1318;4.0202,-5.0055,-1.4518;1.8545,-6.1258,-1.2183;-2.6017,-4.3976,-.4276;2.3168,1.7795,-.7021;-1.0172,-6.5337,-.8202;4.0448,-1.4279,-1.1673;2.286,-1.0397,-.8775;3.1685,-3.0299,-1.1575;1.9727,-2.3895,-.9266;</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">380</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">87</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">380</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">87</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">1278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">520</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">5236.99</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">1083.92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2353.19</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.023475</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.022878</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000597</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-1686.0598442539335</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-1686.0599945497</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0274253620</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0275756577</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c n h s</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="4">2.00 1.83 1.30 2.16</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="4">1,3-6,8-14,18,20-22,29-31 2,7,19 15-17,23-26 27,28</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">174.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-174.000000</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">29.087722 -26.588976 2.498746 -617.425253 619.931119 2.505866 -211.605339 211.407586 -0.197753</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">9.0088</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-114.141131</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">31.971467</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">3156.970730 -3267.632710 -110.661980 6447.382454 -6565.002030 -117.619576 352.137414 -466.279250 -114.141836 -757.837668 740.219225 -17.618443 -521.579466 517.313028 -4.266438 1136.632545 -1136.736686 -0.104141</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">0.176572066482</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.234084916282</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.51478</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.235029498186</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-1685.8832721875178</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">1-87</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">1-87</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
