<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <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:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.85608"
                        y3="-1.86756"
                        z3="0.20393"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.14055"
                        y3="-1.6237"
                        z3="0.1853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.50562"
                        y3="0.39703"
                        z3="-0.03568"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.1770"
                        y3="0.30513"
                        z3="0.0018"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15354"
                        y3="-0.48433"
                        z3="0.01615"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.77551"
                        y3="-0.39033"
                        z3="0.04261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.8879"
                        y3="0.71693"
                        z3="-0.07397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.81074"
                        y3="-1.10415"
                        z3="0.13268"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.31293"
                        y3="-0.89981"
                        z3="0.10421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.15376"
                        y3="-0.22383"
                        z3="0.02088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.4028"
                        y3="2.01399"
                        z3="-0.21487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.23293"
                        y3="-2.05375"
                        z3="0.24113"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5172"
                        y3="0.26206"
                        z3="-0.01696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.85553"
                        y3="-0.26068"
                        z3="0.04884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.55567"
                        y3="-1.63004"
                        z3="0.19814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.81067"
                        y3="0.67929"
                        z3="-0.05759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.65473"
                        y3="1.07367"
                        z3="-0.12002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.78795"
                        y3="2.17442"
                        z3="-0.23598"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.47935"
                        y3="0.08794"
                        z3="-0.02003"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.50577"
                        y3="-0.83162"
                        z3="-0.31209"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.7851"
                        y3="1.43517"
                        z3="0.24595"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-7.83048"
                        y3="-0.39345"
                        z3="-0.34018"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.11584"
                        y3="1.85607"
                        z3="0.21797"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.13724"
                        y3="0.94615"
                        z3="-0.07527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.22684"
                        y3="-2.63875"
                        z3="0.29499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.82738"
                        y3="-1.07446"
                        z3="0.11047"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.72611"
                        y3="2.86255"
                        z3="-0.30427"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0140"
                        y3="-3.11307"
                        z3="0.35772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.31648"
                        y3="1.00678"
                        z3="-0.10216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.36843"
                        y3="-2.35682"
                        z3="0.28052"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.0468"
                        y3="1.7406"
                        z3="-0.17348"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.73128"
                        y3="1.23592"
                        z3="-0.14046"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.20961"
                        y3="3.17448"
                        z3="-0.3447"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.25964"
                        y3="-1.87464"
                        z3="-0.51438"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9848"
                        y3="2.14182"
                        z3="0.4715"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.62855"
                        y3="-1.09882"
                        z3="-0.56812"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.35785"
                        y3="2.89789"
                        z3="0.42444"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-9.17336"
                        y3="1.28041"
                        z3="-0.09692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C19H14N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27803.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000237311.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 9 8 9 25 7 9 5 14 19 7 10 11 12 13 17 26 18 27 15 28 16 29 15 16 30 31 18 32 33 20 21 22 34 23 35 24 36 24 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7474 1.8242 1.4287 1.3802 1.0246 1.4193 1.3185 1.2558 1.4383 1.4445 1.4239 1.3884 1.4026 1.4152 1.4054 1.398 1.0887 1.3946 1.089 1.3896 1.088 1.3925 1.0958 1.4097 1.4095 1.0934 1.0934 1.4058 1.0889 1.0908 1.4087 1.4069 1.3956 1.0906 1.396 1.0912 1.3996 1.0892 1.399 1.0893 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 8 8 9 7 5 4 1 1 7 3 3 6 2 2 12 1 1 2 6 6 17 7 7 18 8 8 15 8 8 16 4 4 15 12 12 14 13 13 14 10 10 18 11 11 17 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 25 25 9 14 19 7 10 10 6 11 11 12 13 13 2 3 3 17 26 26 18 27 27 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 18 32 32 17 33 33 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">89.5174 126.7077 116.2702 117.0221 111.5231 117.8257 117.6703 109.6909 128.6908 121.6183 115.4433 124.6563 119.9004 116.0789 123.4948 120.4262 115.918 113.8253 130.2567 117.9437 121.2777 120.7786 118.1979 120.0466 121.7554 119.6713 120.8736 119.4551 119.5756 121.1054 119.319 125.5226 114.6005 119.875 120.1276 120.1691 119.7033 120.3242 119.9911 119.6847 120.9356 119.6353 119.4291 121.404 119.4031 119.1928 114.5415 125.0378 120.3939 119.397 119.888 120.7149 119.4792 119.9885 120.5324 120.3151 119.7602 119.9247 120.2692 119.7586 119.9721 120.145 119.9076 119.9474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">9 9 6 6 9 9 25 25 8 8 25 25 9 9 7 7 14 5 5 4 4 1 1 10 10 1 1 7 7 3 3 6 6 2 2 13 13 2 2 12 12 6 6 26 26 7 7 27 27 8 8 28 28 8 8 29 29 4 4 16 16 4 4 15 15 10 10 32 32 5 5 21 21 5 5 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">6 6 9 9 8 8 8 8 9 9 9 9 7 7 9 9 5 14 14 19 19 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">7 10 2 3 12 13 12 13 1 3 1 3 6 11 1 2 19 15 16 20 21 3 11 3 11 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 18 32 18 32 17 33 17 33 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 11 33 11 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-0.0018 -179.9999 -179.9985 -0.001 -179.8496 0.1472 0.1237 -179.8794 -179.9758 0.0271 0.0511 -179.946 -0.005 179.9961 0.0035 -179.9994 179.4991 -4.4031 176.1024 166.0015 -15.8839 0.0042 -179.9969 -179.9976 0.0014 179.9971 -0.0021 -0.0008 180.0 179.998 -0.0038 -0.0008 179.9973 -179.9567 0.0297 0.0464 -179.9672 -179.9662 0.0159 0.0305 -179.9875 -0.0004 -179.9993 179.9989 0.0 -0.0003 179.9989 -179.9984 0.0008 -0.0767 179.9591 179.9366 -0.0276 -0.0766 179.9815 179.9411 -0.0008 -179.4387 0.5256 0.0312 179.9956 179.5719 -0.4859 0.0464 179.9886 0.0009 -179.9983 179.9998 0.0006 178.4379 -1.625 0.2276 -179.8353 -178.0375 1.9841 -0.0259 179.9957 -0.2589 179.8276 179.8046 -0.109 -0.1458 179.9244 179.8325 -0.0974 0.0896 -179.8722 -179.997 0.0412 0.1154 -179.9228 -179.9549 0.0069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 11295 LenP2D= 35238.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 5.15D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="108">0.00876 0.01185 0.01308 0.01346 0.01633 0.01719 0.01759 0.01831 0.01836 0.01838 0.01862 0.01943 0.01953 0.01977 0.02008 0.02021 0.02042 0.02043 0.02054 0.02069 0.02074 0.02081 0.02085 0.02087 0.02100 0.02102 0.02108 0.02112 0.02117 0.02121 0.02127 0.02130 0.02148 0.02183 0.07681 0.14940 0.15868 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16015 0.16038 0.20734 0.21021 0.22001 0.22003 0.22081 0.22221 0.22594 0.22959 0.23503 0.24177 0.24223 0.24646 0.24971 0.25000 0.25001 0.25097 0.25197 0.26073 0.27183 0.33539 0.34224 0.34434 0.34492 0.34696 0.34735 0.34758 0.34900 0.34910 0.34926 0.34939 0.34955 0.34981 0.35053 0.37619 0.39176 0.39759 0.40635 0.40963 0.41479 0.41654 0.41849 0.42093 0.43151 0.43566 0.43727 0.44006 0.44626 0.45091 0.45474 0.45575 0.45660 0.45888 0.46550 0.47132 0.47345 0.50230 0.50939 0.59628 0.77506</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.30040669D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055621 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.43545 3.55289 2.67693 2.60985 1.93108 2.66057 2.48880 2.47928 2.69453 2.70836 2.71230 2.65631 2.67269 2.69912 2.68572 2.67447 2.06754 2.66466 2.06708 2.64229 2.07536 2.65634 2.06184 2.69652 2.68341 2.06719 2.06909 2.68178 2.06929 2.06951 2.68405 2.69278 2.66554 2.06946 2.65898 2.06784 2.67370 2.07003 2.68178 2.07116 2.07076 1.50638 2.24564 2.01486 2.02268 1.95721 1.99986 1.99844 1.92757 2.22904 2.12658 2.02093 2.18112 2.08113 2.04003 2.15151 2.09164 2.03914 2.01269 2.23136 2.06044 2.12012 2.10263 2.07966 2.08030 2.12322 2.10567 2.08704 2.09048 2.07786 2.08247 2.12285 2.18373 2.02048 2.07898 2.09229 2.11975 2.07114 2.11992 2.10371 2.05955 2.10784 2.08253 2.09282 2.11072 2.08613 2.08634 2.00875 2.18224 2.09220 2.09774 2.06310 2.12235 2.08675 2.07135 2.12509 2.09317 2.09395 2.09606 2.10341 2.09111 2.08866 2.09310 2.09603 2.09406 0.00038 -3.14077 3.14087 -0.00057 3.13943 -0.00218 -0.00026 3.14131 -3.14071 0.00071 -0.00103 3.14039 -0.00026 3.14066 0.00058 -3.14084 -3.14099 -0.00116 3.14015 3.14116 -0.00088 -0.00018 -3.14114 3.14101 0.00004 3.14095 -0.00045 -0.00016 -3.14156 -3.14080 0.00049 0.00011 3.14140 -3.14098 0.00045 0.00063 -3.14112 3.14113 -0.00019 -0.00048 3.14139 0.00013 -3.14141 3.14153 -0.00001 -0.00014 3.14132 -3.14142 0.00004 -0.00011 3.14136 -3.14155 -0.00007 -0.00019 -3.14129 3.14113 0.00002 3.14076 -0.00072 -0.00054 3.14116 -3.14063 0.00049 0.00070 -3.14137 0.00002 -3.14144 3.14156 0.00010 3.14140 -0.00033 0.00023 -3.14150 -3.14124 0.00040 -0.00011 3.14153 -0.00023 3.14151 3.14150 0.00006 0.00000 -3.14145 3.14154 0.00009 0.00011 -3.14138 3.14156 0.00006 0.00000 3.14150 3.14146 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00018 0.00007 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00013 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00007 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00006 0.00006 0.00009 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00030 0.00025 0.00020 0.00019 0.00030 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 -0.00004 0.00001 -0.00007 -0.00004 0.00005 0.00008 0.00002 -0.00002 -0.00003 -0.00008 -0.00002 -0.00004 -0.00006 -0.00007 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00004 0.00001 0.00006</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00004 0.00031 0.00002 -0.00002 -0.00001 -0.00009 -0.00006 0.00005 -0.00006 -0.00007 0.00008 0.00006 -0.00001 0.00002 0.00006 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00005 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 0.00008 0.00000 0.00003 0.00004 0.00000 0.00005 0.00002 0.00004 0.00002 0.00002 -0.00016 0.00022 -0.00006 -0.00016 0.00002 -0.00005 -0.00008 0.00016 -0.00005 -0.00010 -0.00007 0.00001 0.00007 -0.00002 0.00008 -0.00006 -0.00005 0.00006 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00001 -0.00001 0.00006 0.00002 -0.00008 0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00008 -0.00004 0.00003 -0.00008 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00007 -0.00008 0.00001 -0.00009 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00003 0.00006 -0.00007 -0.00002 -0.00035 0.00039 0.00024 0.00001 0.00069 0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00007 -0.00004 -0.00005 0.00007 0.00004 0.00015 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00008 0.00004 -0.00002 -0.00007 -0.00013 -0.00010 -0.00003 0.00006 0.00013 0.00005 0.00011 -0.00009 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00023 0.00043 -0.00041 -0.00021 -0.00042 -0.00040 0.00029 0.00031 0.00027 0.00015 0.00006 -0.00006 -0.00002 -0.00006 -0.00005 -0.00009 0.00000 -0.00015 0.00011 -0.00003 -0.00012 0.00002 -0.00008 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.43541 3.55320 2.67695 2.60984 1.93108 2.66048 2.48874 2.47933 2.69447 2.70829 2.71239 2.65637 2.67268 2.69914 2.68578 2.67450 2.06757 2.66467 2.06710 2.64233 2.07539 2.65640 2.06180 2.69657 2.68343 2.06718 2.06910 2.68182 2.06930 2.06953 2.68402 2.69286 2.66555 2.06949 2.65902 2.06784 2.67375 2.07005 2.68182 2.07118 2.07079 1.50622 2.24586 2.01480 2.02252 1.95723 1.99981 1.99836 1.92772 2.22898 2.12648 2.02085 2.18113 2.08120 2.04001 2.15159 2.09159 2.03909 2.01275 2.23134 2.06048 2.12008 2.10263 2.07967 2.08032 2.12319 2.10571 2.08702 2.09045 2.07787 2.08245 2.12287 2.18371 2.02057 2.07891 2.09232 2.11974 2.07113 2.11998 2.10373 2.05948 2.10786 2.08252 2.09280 2.11068 2.08613 2.08637 2.00871 2.18232 2.09216 2.09778 2.06302 2.12239 2.08677 2.07134 2.12508 2.09319 2.09393 2.09607 2.10339 2.09111 2.08868 2.09308 2.09604 2.09407 0.00033 -3.14079 3.14090 -0.00049 3.13935 -0.00217 -0.00035 3.14131 -3.14068 0.00069 -0.00099 3.14038 -0.00023 3.14073 0.00050 -3.14087 -3.14134 -0.00078 3.14039 3.14117 -0.00019 -0.00015 -3.14115 3.14100 0.00000 3.14095 -0.00047 -0.00011 -3.14154 -3.14083 0.00048 0.00011 3.14142 -3.14097 0.00049 0.00056 -3.14116 3.14109 -0.00012 -0.00044 3.14154 0.00011 -3.14144 3.14154 -0.00001 -0.00012 3.14133 -3.14142 0.00003 -0.00009 3.14131 -3.14155 -0.00015 -0.00015 -3.14131 3.14105 -0.00011 3.14067 -0.00074 -0.00049 3.14129 -3.14058 0.00059 0.00061 -3.14140 0.00000 -3.14144 3.14155 0.00011 -3.14156 0.00010 -0.00018 3.14148 3.14153 0.00001 0.00018 -3.14134 0.00004 -3.14152 3.14156 0.00000 -0.00003 -3.14152 3.14149 0.00000 0.00011 -3.14153 -3.14152 0.00003 -0.00012 3.14152 3.14137 -0.00018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000073 0.000014 0.001924 0.000556</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.378315e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 9 8 9 25 7 9 5 14 19 7 10 11 12 13 17 26 18 27 15 28 16 29 15 16 30 31 18 32 33 20 21 22 34 23 35 24 36 24 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.818 1.8801 1.4166 1.3811 1.0219 1.4079 1.317 1.312 1.4259 1.4332 1.4353 1.4057 1.4143 1.4283 1.4212 1.4153 1.0941 1.4101 1.0939 1.3982 1.0982 1.4057 1.0911 1.4269 1.42 1.0939 1.0949 1.4191 1.095 1.0951 1.4203 1.425 1.4105 1.0951 1.4071 1.0943 1.4149 1.0954 1.4191 1.096 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 8 8 9 7 5 4 1 1 7 3 3 6 2 2 12 1 1 2 6 6 17 7 7 18 8 8 15 8 8 16 4 4 15 12 12 14 13 13 14 10 10 18 11 11 17 5 5 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 25 25 9 14 19 7 10 10 6 11 11 12 13 13 2 3 3 17 26 26 18 27 27 15 28 28 16 29 29 15 16 16 14 30 30 14 31 31 18 32 32 17 33 33 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">86.3091 128.6656 115.4432 115.8911 112.14 114.5836 114.5023 110.4414 127.7144 121.8442 115.7907 124.9692 119.2401 116.8851 123.2726 119.8423 116.8339 115.3188 127.8473 118.0545 121.4737 120.4718 119.1557 119.1924 121.6518 120.6459 119.5785 119.7756 119.0528 119.3167 121.6304 125.1183 115.7651 119.1166 119.8796 121.4527 118.6677 121.4627 120.5337 118.0036 120.7701 119.32 119.9099 120.9353 119.5265 119.5382 115.0927 125.0331 119.8741 120.1918 118.2067 121.6015 119.5617 118.6798 121.7586 119.9301 119.9748 120.0952 120.5167 119.8117 119.6716 119.9256 120.0936 119.9808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">9 9 6 6 9 9 25 25 8 8 25 25 9 9 7 7 14 5 5 4 4 1 1 10 10 1 1 7 7 3 3 6 6 2 2 13 13 2 2 12 12 6 6 26 26 7 7 27 27 8 8 28 28 8 8 29 29 4 4 16 16 4 4 15 15 10 10 32 32 5 5 21 21 5 5 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">6 6 9 9 8 8 8 8 9 9 9 9 7 7 9 9 5 14 14 19 19 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">7 10 2 3 12 13 12 13 1 3 1 3 6 11 1 2 19 15 16 20 21 3 11 3 11 17 26 17 26 18 27 18 27 15 28 15 28 16 29 16 29 18 32 18 32 17 33 17 33 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 11 33 11 33 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">0.0219 -179.9529 179.9587 -0.0326 179.876 -0.125 -0.015 179.9841 -179.9496 0.0404 -0.0591 179.931 -0.0148 179.9468 0.033 -179.9572 -179.9654 -0.0666 179.9174 179.9753 -0.0505 -0.0103 -179.9742 179.9663 0.0024 179.9633 -0.026 -0.0089 -179.9982 -179.9543 0.0283 0.0061 179.9887 -179.9648 0.026 0.0361 -179.973 179.9738 -0.0109 -0.0273 179.9881 0.0072 -179.9897 179.9966 -0.0003 -0.0078 179.9845 -179.99 0.0023 -0.0064 179.9869 -179.9973 -0.004 -0.0108 -179.9829 179.9734 0.0014 179.9524 -0.0411 -0.0312 179.9753 -179.9449 0.0278 0.0402 -179.9871 0.0011 -179.9912 179.998 0.0057 -180.0112 -0.0188 0.0131 180.0056 180.0205 0.0232 -0.0064 -180.0037 -0.0131 -180.0045 179.9947 0.0033 -0.0002 -179.9921 179.997 0.0051 0.0064 -179.9879 -180.0021 0.0035 0.0002 179.9946 179.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.856081"
                                 y3="-1.867556"
                                 z3="0.203929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.14055"
                                 y3="-1.623698"
                                 z3="0.185298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.505618"
                                 y3="0.397025"
                                 z3="-0.035681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.177004"
                                 y3="0.305131"
                                 z3="0.001801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.153542"
                                 y3="-0.484329"
                                 z3="0.016147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.775512"
                                 y3="-0.39033"
                                 z3="0.042611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.8879"
                                 y3="0.71693"
                                 z3="-0.073966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.810738"
                                 y3="-1.104149"
                                 z3="0.132675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.312926"
                                 y3="-0.899805"
                                 z3="0.104209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.153762"
                                 y3="-0.223825"
                                 z3="0.020884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.402795"
                                 y3="2.013986"
                                 z3="-0.214871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.232934"
                                 y3="-2.053748"
                                 z3="0.241134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.517199"
                                 y3="0.262058"
                                 z3="-0.016958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.855531"
                                 y3="-0.260677"
                                 z3="0.048835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.555665"
                                 y3="-1.630044"
                                 z3="0.198143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.810674"
                                 y3="0.679294"
                                 z3="-0.057585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.654727"
                                 y3="1.073668"
                                 z3="-0.120016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.787945"
                                 y3="2.174416"
                                 z3="-0.235975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.479346"
                                 y3="0.087935"
                                 z3="-0.020033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.50577"
                                 y3="-0.831617"
                                 z3="-0.312093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.785102"
                                 y3="1.435169"
                                 z3="0.245953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.830482"
                                 y3="-0.39345"
                                 z3="-0.340177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.115842"
                                 y3="1.85607"
                                 z3="0.217967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.13724"
                                 y3="0.94615"
                                 z3="-0.075266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.226842"
                                 y3="-2.63875"
                                 z3="0.294989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.827378"
                                 y3="-1.074456"
                                 z3="0.110465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.726114"
                                 y3="2.862546"
                                 z3="-0.304265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.014004"
                                 y3="-3.113066"
                                 z3="0.357724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.316482"
                                 y3="1.00678"
                                 z3="-0.102155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.368432"
                                 y3="-2.35682"
                                 z3="0.280515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.046802"
                                 y3="1.740602"
                                 z3="-0.173483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.731281"
                                 y3="1.23592"
                                 z3="-0.140461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.209612"
                                 y3="3.174484"
                                 z3="-0.344704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.259636"
                                 y3="-1.874637"
                                 z3="-0.514383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.984797"
                                 y3="2.14182"
                                 z3="0.471497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.628548"
                                 y3="-1.098825"
                                 z3="-0.568122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.357853"
                                 y3="2.897887"
                                 z3="0.424436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.173358"
                                 y3="1.280413"
                                 z3="-0.09692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9098102 0.0601381 0.0565157</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.128781"
                                 y3="-1.622746"
                                 z3="0.055105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.52394"
                                 y3="0.358012"
                                 z3="-0.008349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.188266"
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                                 z3="-0.007544">
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                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.138069 9.355217 8.507878 9.525935 3.746151 6.852594 3.820671 4.352702 0.000000 7.323920 4.601984 6.517149 2.779664 2.499235 8.442388 7.905873 3.456672 5.913052 9.842897 8.939444 2.178975 3.942088 2.174960 1.093911 3.438805 10.672143 10.268400 3.863118 4.359074 5.030043 5.769539 6.284265 6.600476 4.625672 10.384360 8.802897 2.514504 5.033095 0.000000 7.044734 4.665377 4.792670 2.573551 3.876492 7.200714 6.041705 3.436572 5.165255 8.490788 6.456743 3.909186 2.176841 2.162239 3.436205 1.094918 8.767351 7.860517 4.757476 6.111408 4.726735 7.187909 6.053297 7.165939 5.493600 9.386754 5.853302 5.007422 2.534186 4.326264 0.000000 5.064925 7.246653 5.327216 11.995251 13.057988 3.412432 3.923677 8.302353 5.874629 2.172522 3.449077 9.618809 8.295815 10.753447 10.751913 9.593498 1.095022 2.182379 14.301747 15.465586 14.537023 16.741058 15.886109 16.940256 7.656381 2.506349 4.363054 9.840594 7.416009 11.752983 9.835541 0.000000 5.700199 7.017643 4.663635 10.778893 11.965984 3.897533 3.427964 7.712016 5.689161 3.450049 2.170187 9.130903 7.283172 9.708304 10.029290 8.389884 2.178460 1.095138 13.071361 14.347050 13.087984 15.523568 14.368124 15.536584 7.715952 4.352725 2.523888 9.622168 6.248021 11.102824 8.376076 2.505067 0.000000 11.186074 8.426047 10.083344 3.870850 2.567415 12.193386 11.491210 7.156796 9.675023 13.599004 12.348302 6.031438 7.186479 4.745567 4.715208 6.104226 14.311168 13.735922 2.164943 1.095110 3.442868 2.192664 3.921336 3.449443 8.510901 14.206949 12.002621 6.359005 8.205512 3.885661 6.442360 15.404425 14.453406 0.000000 10.662064 8.005512 8.641444 2.499911 2.781043 11.037001 9.928475 6.599262 8.822665 12.358385 10.333278 6.274714 5.769665 3.855960 5.027088 4.364340 12.663316 11.728979 2.173596 3.444682 1.094254 3.933482 2.190447 3.456155 8.586938 13.218345 9.660646 7.187989 6.393170 5.122027 3.896258 13.729505 12.178968 4.329390 0.000000 13.618547 10.837023 12.318177 5.719827 4.583256 14.523651 13.717708 9.513487 12.032444 15.925005 14.457313 8.483085 9.348966 6.887772 7.123045 8.117991 16.546324 15.862886 3.446392 2.175665 3.934920 1.095414 3.447096 2.180845 10.989892 16.588064 13.997210 8.875288 10.293670 6.379716 8.203747 17.641167 16.498683 2.531732 5.028884 0.000000 13.183949 10.505850 11.157092 4.884437 4.698420 13.557230 12.426002 9.093169 11.349295 14.869213 12.765399 8.652203 8.297624 6.297558 7.327403 6.892211 15.131557 14.146918 3.441928 3.922615 2.171284 3.444080 1.096009 2.180621 11.043338 15.740365 12.033942 9.483651 8.903007 7.196831 6.384305 16.187012 14.532678 5.017344 2.527991 4.349692 0.000000 14.475183 11.701140 12.761751 6.086831 5.355644 15.105307 14.107974 10.298242 12.732888 16.471821 14.625259 9.542577 9.788043 7.475391 8.145631 8.417281 16.895548 16.030239 3.926560 3.439461 3.443882 2.181148 2.183786 1.095801 12.055708 17.255569 13.998225 10.168078 10.568527 7.678940 8.169903 17.976179 16.520797 4.359936 4.361963 2.513594 2.509278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8937494 0.0597865 0.0560379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 249 250 251 251 251 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 11263 LenP2D= 35135.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 5.17D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 249 249 249 249 250 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.70811724546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.51333288928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.194784356186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.95174145326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.438408563979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.97038934928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018647896024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.09474768416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124358334886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10237154578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007623861613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10415079794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001779252167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10427511989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124321950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10431294335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037823452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440737135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094428006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440552541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001845941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440796283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002437423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440791033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440798505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440798720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440798737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440798741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10440798742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1348.10440799</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.343180449793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.754850473015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.263609736269e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250466 IEndB=      250466 NGot=   939524096 MDV=   208640980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640980 LenY=   208564363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.93636432e-01 -5.80068834e-01 8.77076560e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368506 -0.041716058 0.004484227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008596493 0.010373921 -0.001002642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848796 0.005679406 -0.000613255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036913071 0.042516047 -0.000541580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037541117 -0.042801415 -0.001264694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003262989 0.013383339 -0.001407789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018081013 0.001301096 -0.000035757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017227728 -0.014027585 0.001323308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338302 0.002772660 -0.000342389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009085973 -0.008006058 0.000830340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006167098 0.003043883 -0.000305038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001252933 0.000777226 -0.000200275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011825743 0.014663958 -0.001827060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015570857 0.008580086 -0.000157880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443907 -0.009470381 0.000829621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003696837 0.002746492 0.000049594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009726855 0.003271343 -0.000404292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005923649 0.011320256 -0.001244220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016128927 -0.007413591 0.000250280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001904233 -0.005568510 0.000117599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007890888 0.008017433 0.001742237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007897590 -0.007420871 -0.003013238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680848 0.009480898 0.001875999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011792098 0.002559708 -0.000720286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000125554 0.003258422 -0.000381055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002756630 -0.002633840 0.000273618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360134 0.001767910 -0.000179723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820966 -0.005742596 0.000699355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000695808 -0.005423095 0.000598401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002298665 0.001216485 -0.000111347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596869 -0.000284492 0.000162855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004207152 0.000146623 -0.000026149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257407 0.002907816 -0.000319574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257953 -0.001948503 0.000304586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003510966 -0.000211661 0.000357355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285487 -0.002677788 -0.000962734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001145729 0.004185873 0.001051910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557439 0.001375565 0.000109693</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042801415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010185382</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11641767083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644050376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022832929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644004100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000462764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644070589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000664894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644073892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644075028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644075083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644075094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11644075099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1348.11644075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.342338181905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.728949364697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251180163071e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250466 IEndB=      250466 NGot=   939524096 MDV=   208640980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640980 LenY=   208564363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-88.126629 -14.071506 -14.033538 -14.031184 -14.013837 -10.017257 -9.972964 -9.954118 -9.951800 -9.935501 -9.934504 -9.924421 -9.924040 -9.916804 -9.915995 -9.915899 -9.915226 -9.914742 -9.913175 -9.911404 -9.911189 -9.909641 -9.909512 -9.906779 -7.727943 -5.750022 -5.746240 -5.738280 -0.934753 -0.929075 -0.876888 -0.794997 -0.783308 -0.776710 -0.740204 -0.726449 -0.693827 -0.685771 -0.682030 -0.678285 -0.660906 -0.625597 -0.595036 -0.567962 -0.560198 -0.550000 -0.546165 -0.533989 -0.512571 -0.502101 -0.480772 -0.470393 -0.444835 -0.439083 -0.433757 -0.419868 -0.407569 -0.404962 -0.401747 -0.398939 -0.394280 -0.386482 -0.384113 -0.377175 -0.377022 -0.362372 -0.361281 -0.360426 -0.332598 -0.332365 -0.328651 -0.318460 -0.313054 -0.311395 -0.305561 -0.298630 -0.284947 -0.276022 -0.246135 -0.240927 -0.238622 -0.230696 -0.218418 -0.216771 -0.187511 -0.175258 -0.113200 -0.063268 -0.047407 -0.046866 -0.045683 -0.039944 -0.026395 -0.008153 0.011248 0.021119 0.049843 0.090318 0.097419 0.100159 0.102498 0.109259 0.109615 0.126110 0.129904 0.134564 0.135495 0.140043 0.145831 0.147017 0.157296 0.157882 0.160804 0.165699 0.170823 0.186580 0.189045 0.203879 0.210475 0.217326 0.220218 0.223228 0.235613 0.249138 0.253815 0.256129 0.264807 0.268965 0.272387 0.275284 0.280135 0.283372 0.287410 0.288518 0.300663 0.321148 0.322539 0.324245 0.326909 0.330709 0.331635 0.333140 0.334626 0.342352 0.342422 0.346047 0.349708 0.352967 0.357714 0.358079 0.363244 0.372314 0.376912 0.377905 0.381545 0.390455 0.391776 0.396903 0.397007 0.401706 0.401819 0.409186 0.409353 0.413044 0.417631 0.420498 0.423580 0.429957 0.434250 0.437655 0.443626 0.455924 0.457357 0.468705 0.478147 0.485925 0.486788 0.495267 0.499562 0.510585 0.565002 0.567377 0.573840 0.574344 0.580503 0.589142 0.595221 0.605185 0.611057 0.615664 0.616256 0.620409 0.627082 0.629514 0.631012 0.637192 0.647456 0.654814 0.655600 0.683015 0.685642 0.694490 0.710332 0.719038 0.724834 0.781311 0.814835 0.826616 0.861451 0.869551 0.900308 0.902526 0.912615 0.921810 0.923391 0.929429 0.947918 0.948476 0.964291 0.973649 0.984841 0.996316 0.997884 1.014258 1.035006 1.038736 1.044169 1.063169 1.085472 1.120275 1.126273 1.130622 1.153561 1.172360 1.194124 1.212574 1.256156 1.266920 1.292033 1.308675 1.376080 1.407297 1.450074 1.457571 1.480723 1.504536 1.513688 1.567434 5.080986 5.109025 5.201796 7.480842 22.267212 22.277715 22.319316 22.444424 22.527278 22.536089 22.550703 22.555477 22.564747 22.566674 22.620704 22.631536 22.634270 22.656318 22.667812 22.706987 22.762715 22.765195 22.768426 31.467718 31.496801 31.547750 31.600149 191.752542</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2711.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T06:11:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.204696 -0.374471 -0.076874 -0.109780 -0.128336 -0.320267 0.398542 0.463070 -0.205071 -0.277427 -0.348699 -0.438472 -0.315476 0.158552 -0.271023 -0.360396 -0.243978 -0.209589 0.179491 -0.343438 -0.298424 -0.204454 -0.201241 -0.238364 0.322387 0.245138 0.255038 0.221697 0.316062 0.277357 0.250550 0.231254 0.231460 0.248885 0.274529 0.229813 0.227579 0.229679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.51627031e-01 -5.27562383e-01 1.40702103e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4021 -1.3409 0.0358</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9404</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5026 0.0387 -0.9362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8842 6.2415 -24.1257 -1.5026 0.0387 -0.9362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.5468 35.6686 -1.0630 -31.7372 50.3131 -2.3923 -36.1719 10.5048 -0.4929 -0.3330</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18528.0752 -1478.1970 -174.8353 232.0292 -8.1285 201.4748 14.7768 -5.8251 27.2963 -3612.8925 -4203.9963 -341.6600 -17.8623 -3.5299 52.4166</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1348.1164408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.807E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.274E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.2964375,4.6403999,-17.9368375,-1.117139,0.0287655,-0.6960118</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H14N4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.551627 -0.5275624 0.0140702</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        z3="-0.00834921"/>
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                        y3="-1.0948408"
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                  <bond atomRefs2="a4 a5" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
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                  <bond atomRefs2="a11 a18" order="S"/>
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                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237311</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H14N4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="7.1981"
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                        y3="-2.30976"
                        z3="0.07441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.04924"
                        y3="1.79124"
                        z3="-0.04786"/>
                  <atom elementType="H"
                        id="a32"
                        x3="8.77245"
                        y3="1.26946"
                        z3="-0.04864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.2036"
                        y3="3.22154"
                        z3="-0.10734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.29079"
                        y3="-1.9531"
                        z3="0.05256"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.92848"
                        y3="2.15475"
                        z3="-0.06263"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.69882"
                        y3="-1.17189"
                        z3="0.0247"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.32661"
                        y3="2.95406"
                        z3="-0.09087"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-9.20372"
                        y3="1.28943"
                        z3="-0.04697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C19H14N4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28393.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000237311-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237311</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000102 0.000028 0.022175 0.005909</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.611520e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1787.3145329649</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.895228"
                                 y3="-1.987547"
                                 z3="0.06318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.128781"
                                 y3="-1.622746"
                                 z3="0.055105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.52394"
                                 y3="0.358012"
                                 z3="-0.008349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.188266"
                                 y3="0.360821"
                                 z3="-0.007544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.162516"
                                 y3="-0.517566"
                                 z3="0.01619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.805065"
                                 y3="-0.414479"
                                 z3="0.011857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.891583"
                                 y3="0.692095"
                                 z3="-0.021271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.814347"
                                 y3="-1.094841"
                                 z3="0.039264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.33147"
                                 y3="-0.944222"
                                 z3="0.032572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.198102"
                                 y3="-0.226744"
                                 z3="0.002785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.403785"
                                 y3="2.009713"
                                 z3="-0.064336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.259933"
                                 y3="-2.035697"
                                 z3="0.067304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.533865"
                                 y3="0.29781"
                                 z3="-0.002325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.879341"
                                 y3="-0.204434"
                                 z3="0.011157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.588757"
                                 y3="-1.600829"
                                 z3="0.053503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.805487"
                                 y3="0.724287"
                                 z3="-0.015703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.690761"
                                 y3="1.0993"
                                 z3="-0.040649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.800396"
                                 y3="2.203885"
                                 z3="-0.073802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.477348"
                                 y3="0.052433"
                                 z3="-0.003448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.541808"
                                 y3="-0.887604"
                                 z3="0.021348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.763478"
                                 y3="1.447774"
                                 z3="-0.044111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.880622"
                                 y3="-0.443797"
                                 z3="0.005558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.101848"
                                 y3="1.881807"
                                 z3="-0.059479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.164628"
                                 y3="0.94168"
                                 z3="-0.034818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.192104"
                                 y3="-2.642205"
                                 z3="0.085797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.888962"
                                 y3="-1.07475"
                                 z3="0.028164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.706905"
                                 y3="2.852463"
                                 z3="-0.089751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.038239"
                                 y3="-3.110831"
                                 z3="0.099861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.361062"
                                 y3="1.008974"
                                 z3="-0.023321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.421592"
                                 y3="-2.309764"
                                 z3="0.074406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.04924"
                                 y3="1.791243"
                                 z3="-0.047862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.772451"
                                 y3="1.269462"
                                 z3="-0.048643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.203599"
                                 y3="3.221543"
                                 z3="-0.107339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.290788"
                                 y3="-1.953099"
                                 z3="0.05256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.928475"
                                 y3="2.154754"
                                 z3="-0.062626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.698817"
                                 y3="-1.171892"
                                 z3="0.024702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.326608"
                                 y3="2.954064"
                                 z3="-0.090868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-9.203717"
                                 y3="1.289428"
                                 z3="-0.046969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.790407 0.000000 2.717939 2.423612 0.000000 8.417999 5.675337 6.712207 0.000000 9.176371 6.387750 7.736204 1.311979 0.000000 1.817960 3.869993 2.408460 9.026709 9.968115 0.000000 2.680975 3.605190 1.407915 8.086649 9.134626 1.435288 0.000000 4.177450 1.416570 3.074889 4.259349 5.010284 5.036954 4.452040 0.000000 1.880107 1.381073 1.317017 6.649188 7.506139 2.529769 2.261501 2.521634 0.000000 2.899535 5.258286 3.720421 10.402979 11.364348 1.405660 2.482916 6.442612 3.932748 0.000000 4.031498 4.892308 2.503012 8.749023 9.894834 2.458361 1.414328 5.541835 3.609655 2.868069 0.000000 5.155388 2.424177 4.478087 3.784711 4.187778 6.278186 5.829821 1.428312 3.753758 7.674553 6.961348 0.000000 4.924290 2.497116 2.990687 3.722668 4.766673 5.319126 4.375560 1.421224 3.061120 6.684851 5.162420 2.465810 0.000000 7.005497 4.251892 5.432511 1.425885 2.304553 7.687276 6.830097 2.837176 5.263107 9.077474 7.612626 2.445232 2.464953 0.000000 6.495514 3.717603 5.475450 2.531843 2.792684 7.488509 6.874438 2.455837 4.963890 8.893794 7.870549 1.398240 2.848416 1.426938 0.000000 6.313352 3.758125 4.344899 2.410355 3.579506 6.707976 5.697164 2.436413 4.461016 8.059916 6.341115 2.814610 1.405676 1.420002 2.454479 0.000000 4.165862 6.193087 4.232369 10.904113 11.963179 2.418705 2.828708 7.218429 4.815056 1.415271 2.461640 8.547128 7.201737 9.658636 9.664834 8.504557 0.000000 4.606141 6.040175 3.761209 10.157492 11.296010 2.802472 2.435536 6.835727 4.685653 2.464141 1.410076 8.236638 6.550392 9.008055 9.212488 7.748680 1.419140 0.000000 10.571485 7.788636 9.006475 2.309765 1.433202 11.292081 10.388658 6.395583 8.865094 12.678526 11.055935 5.620206 6.016219 3.607194 4.225832 4.719939 13.209709 12.465019 0.000000 11.489883 8.701763 10.142570 3.578497 2.407901 12.355938 11.542084 7.359095 9.873447 13.755806 12.292232 6.386093 7.174323 4.712263 5.004242 5.958603 14.370722 13.696013 1.420338 0.000000 11.199150 8.469102 9.351203 2.795446 2.535602 11.717607 10.681849 7.052632 9.404552 13.069383 11.181411 6.514291 6.401616 4.221299 5.170281 5.010580 13.458752 12.586640 1.424956 2.462534 0.000000 12.868909 10.078716 11.432722 4.760860 3.718853 13.685720 12.822644 8.719374 11.223287 15.080286 13.509259 7.785426 8.447108 6.006055 6.397545 7.170942 15.647724 14.918070 2.453987 1.410545 2.839508 0.000000 12.606220 9.874185 10.734614 4.199074 3.795048 13.109783 12.052355 8.457915 10.809673 14.454703 12.506288 7.885094 7.798489 5.624231 6.521939 6.402026 14.813303 13.905982 2.447192 2.826626 1.407073 2.453396 0.000000 13.384686 10.608423 11.703162 5.010222 4.260153 14.035443 13.058603 9.207328 11.649954 15.407145 13.610415 8.447450 8.722351 6.389094 7.050832 7.362376 15.856174 15.018210 2.830763 2.446013 2.453923 1.414863 1.419136 0.000000 2.781361 1.021885 3.283893 6.162407 6.700756 4.245199 4.291411 2.072369 2.045516 5.558899 5.654890 2.526001 3.376568 4.746047 3.921787 4.508783 6.652073 6.689276 8.129547 8.908647 8.946289 10.310153 10.337569 10.959958 0.000000 3.129995 5.786252 4.594296 11.169920 12.064357 2.186058 3.479722 7.074652 4.559363 1.094096 3.962142 8.205452 7.482132 9.807012 9.492342 8.878733 2.184150 3.456128 13.413791 14.431985 13.883712 15.782218 15.279833 16.179855 5.908843 0.000000 4.846086 5.166740 2.761941 8.279418 9.488675 3.448070 2.169328 5.545256 4.040000 3.961836 1.093853 6.970528 4.893686 7.261779 7.712826 5.909406 3.461125 2.191714 10.562510 11.854703 10.564287 13.012311 11.848618 13.012704 6.045363 5.055926 0.000000 5.059863 2.629140 4.973299 4.688984 4.872544 6.436013 6.227364 2.189701 4.006702 7.790508 7.474126 1.098236 3.457829 3.441608 2.164800 3.912819 8.802408 8.662753 6.292918 6.873523 7.319834 8.284017 8.651381 9.081805 2.279087 8.184820 7.623203 0.000000 4.634323 2.742534 2.258764 4.595295 5.730777 4.666542 3.544714 2.174592 2.774997 5.966466 4.164945 3.450487 1.091077 3.460312 3.939341 2.185186 6.330367 5.569265 6.905014 8.127383 7.138070 9.355218 8.507878 9.525935 3.746151 6.852593 3.820671 4.352701 0.000000 7.323920 4.601984 6.517149 2.779663 2.499236 8.442387 7.905874 3.456671 5.913051 9.842897 8.939444 2.178975 3.942088 2.174960 1.093910 3.438805 10.672143 10.268401 3.863118 4.359075 5.030044 5.769539 6.284265 6.600476 4.625672 10.384359 8.802898 2.514503 5.033095 0.000000 7.044734 4.665377 4.792670 2.573551 3.876492 7.200713 6.041706 3.436572 5.165255 8.490788 6.456743 3.909186 2.176841 2.162239 3.436205 1.094918 8.767352 7.860517 4.757476 6.111409 4.726735 7.187909 6.053297 7.165938 5.493600 9.386754 5.853302 5.007422 2.534187 4.326264 0.000000 5.064925 7.246653 5.327216 11.995252 13.057988 3.412433 3.923677 8.302354 5.874629 2.172522 3.449076 9.618809 8.295815 10.753447 10.751913 9.593498 1.095022 2.182379 14.301747 15.465586 14.537023 16.741058 15.886109 16.940256 7.656382 2.506348 4.363055 9.840593 7.416009 11.752983 9.835541 0.000000 5.700199 7.017642 4.663636 10.778894 11.965984 3.897533 3.427963 7.712017 5.689161 3.450049 2.170187 9.130903 7.283172 9.708304 10.029290 8.389883 2.178460 1.095137 13.071361 14.347051 13.087985 15.523569 14.368124 15.536584 7.715953 4.352725 2.523888 9.622168 6.248020 11.102824 8.376076 2.505067 0.000000 11.186074 8.426048 10.083344 3.870850 2.567415 12.193386 11.491211 7.156796 9.675024 13.599005 12.348303 6.031439 7.186480 4.745567 4.715208 6.104227 14.311168 13.735923 2.164943 1.095110 3.442868 2.192664 3.921336 3.449443 8.510901 14.206949 12.002622 6.359005 8.205513 3.885661 6.442360 15.404425 14.453407 0.000000 10.662065 8.005512 8.641444 2.499911 2.781043 11.037001 9.928475 6.599262 8.822664 12.358385 10.333278 6.274715 5.769665 3.855960 5.027087 4.364340 12.663316 11.728979 2.173595 3.444682 1.094255 3.933483 2.190447 3.456155 8.586937 13.218344 9.660646 7.187990 6.393171 5.122027 3.896257 13.729505 12.178968 4.329390 0.000000 13.618547 10.837023 12.318177 5.719827 4.583257 14.523651 13.717709 9.513487 12.032444 15.925006 14.457314 8.483085 9.348966 6.887773 7.123045 8.117991 16.546324 15.862887 3.446393 2.175665 3.934921 1.095414 3.447096 2.180846 10.989891 16.588064 13.997211 8.875288 10.293670 6.379716 8.203747 17.641168 16.498683 2.531731 5.028884 0.000000 13.183950 10.505850 11.157091 4.884437 4.698420 13.557229 12.426003 9.093169 11.349295 14.869214 12.765399 8.652204 8.297624 6.297558 7.327402 6.892211 15.131558 14.146918 3.441928 3.922616 2.171283 3.444080 1.096010 2.180621 11.043338 15.740365 12.033942 9.483652 8.903008 7.196831 6.384305 16.187012 14.532678 5.017344 2.527991 4.349693 0.000000 14.475184 11.701140 12.761751 6.086831 5.355644 15.105307 14.107975 10.298242 12.732888 16.471822 14.625260 9.542578 9.788044 7.475392 8.145630 8.417282 16.895549 16.030240 3.926560 3.439461 3.443882 2.181148 2.183786 1.095802 12.055708 17.255569 13.998225 10.168079 10.568527 7.678941 8.169903 17.976179 16.520797 4.359936 4.361964 2.513594 2.509278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H14N4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.689902"
                                 y3="-1.814586"
                                 z3="0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.917747"
                                 y3="-1.49597"
                                 z3="-0.002913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.279611"
                                 y3="0.50883"
                                 z3="-0.002708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.431705"
                                 y3="0.399501"
                                 z3="-0.004015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.391143"
                                 y3="-0.495345"
                                 z3="0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.573324"
                                 y3="-0.225704"
                                 z3="0.001925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.641479"
                                 y3="0.865952"
                                 z3="-0.000385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.594675"
                                 y3="-0.989856"
                                 z3="-0.004032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.108929"
                                 y3="-0.797079"
                                 z3="-0.002002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.963028"
                                 y3="-0.014534"
                                 z3="0.005078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.13159"
                                 y3="2.192644"
                                 z3="0.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.463734"
                                 y3="-1.94894"
                                 z3="-0.002055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.290961"
                                 y3="0.398533"
                                 z3="-0.006988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.113517"
                                 y3="-0.144121"
                                 z3="-0.004561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.799639"
                                 y3="-1.536108"
                                 z3="-0.00224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.055331"
                                 y3="0.80279"
                                 z3="-0.007329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.433458"
                                 y3="1.320264"
                                 z3="0.006141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.52476"
                                 y3="2.410319"
                                 z3="0.003922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.715318"
                                 y3="0.05295"
                                 z3="0.001607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.763924"
                                 y3="-0.905047"
                                 z3="0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.024723"
                                 y3="1.443904"
                                 z3="-0.002362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.109968"
                                 y3="-0.483386"
                                 z3="0.008316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.37016"
                                 y3="1.855792"
                                 z3="-0.000955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.417085"
                                 y3="0.897737"
                                 z3="0.004376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.998096"
                                 y3="-2.514689"
                                 z3="-0.001005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.667961"
                                 y3="-0.851261"
                                 z3="0.006855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.420725"
                                 y3="3.024019"
                                 z3="-0.000994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.224105"
                                 y3="-3.020712"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.10616"
                                 y3="1.123722"
                                 z3="-0.00868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.620512"
                                 y3="-2.25916"
                                 z3="-0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.316878"
                                 y3="1.866009"
                                 z3="-0.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-8.512152"
                                 y3="1.508638"
                                 z3="0.00876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.9109"
                                 y3="3.435122"
                                 z3="0.004944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.495135"
                                 y3="-1.966654"
                                 z3="0.009671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.201649"
                                 y3="2.164962"
                                 z3="-0.006399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.915884"
                                 y3="-1.225285"
                                 z3="0.012401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.612806"
                                 y3="2.9246"
                                 z3="-0.003864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.461841"
                                 y3="1.228292"
                                 z3="0.005344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C19H14N4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.29509999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,18,17,20,21,11,10,12,13,15,16,8,19,14,7,6,9,2,3,5,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:38SNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1;s3s6;s2;s1s2s3;s6;s7;s8;s8;s4;s12s14;s13s14;s10;s11s17;s5;s19;s19;s20;s21;s22s23;s2;s10;s11;s12;s13;s15;s16;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8937493 0.0597865 0.0560379</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 79946 LenC2= 11263 LenP2D= 35135.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 5.17D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 249 249 249 249 250 MxSgAt= 38 MxSgA2= 38.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.73393680768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.46176360777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.272173199901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.96053888898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498775281204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1347.99118531611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030646427131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.10501185513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113826539019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11402353888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009011683753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11622880153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002205262647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11631457933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085777803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11642700278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112423448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11643157003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004567249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647367106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042101030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647235901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001312044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647411686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001757842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647410010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647414004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647414392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647414435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647414433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1348.11647414442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1348.11647414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.342338008935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.728948914004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251179897959e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741510397.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250918 IEndB=      250918 NGot=   939524096 MDV=   208640528</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640528 LenY=   208563911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523436 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=741271049.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.13D+03 4.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 6.29D+02 6.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.30D+00 2.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.82D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.14D-07 6.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.89D-11 4.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.09D-15 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 580 with 117 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 360.74 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">734.735 -4.556 256.721 0.067 -0.165 90.770</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1308.879 -4.670 599.115 0.322 -0.557 135.854</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3270.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T06:25:38.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-88.12663 -14.07150 -14.03353 -14.03118 -14.01384 -10.01726 -9.97297 -9.95412 -9.95180 -9.93550 -9.93451 -9.92442 -9.92404 -9.91681 -9.91600 -9.91590 -9.91523 -9.91475 -9.91318 -9.91141 -9.91119 -9.90964 -9.90952 -9.90678 -7.72794 -5.75002 -5.74624 -5.73828 -0.93475 -0.92908 -0.87689 -0.79500 -0.78331 -0.77671 -0.74021 -0.72645 -0.69383 -0.68577 -0.68203 -0.67829 -0.66091 -0.62560 -0.59504 -0.56796 -0.56020 -0.55000 -0.54617 -0.53399 -0.51257 -0.50210 -0.48077 -0.47040 -0.44484 -0.43909 -0.43376 -0.41987 -0.40757 -0.40496 -0.40175 -0.39894 -0.39428 -0.38648 -0.38411 -0.37718 -0.37702 -0.36237 -0.36128 -0.36043 -0.33260 -0.33237 -0.32865 -0.31846 -0.31306 -0.31140 -0.30556 -0.29863 -0.28495 -0.27602 -0.24613 -0.24093 -0.23862 -0.23070 -0.21842 -0.21677 -0.18751 -0.17526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.11320 -0.06327 -0.04741 -0.04687 -0.04569 -0.03995 -0.02640 -0.00815 0.01125 0.02111 0.04984 0.09031 0.09742 0.10016 0.10249 0.10926 0.10961 0.12611 0.12990 0.13456 0.13549 0.14004 0.14583 0.14702 0.15729 0.15788 0.16080 0.16570 0.17082 0.18658 0.18904 0.20387 0.21047 0.21732 0.22022 0.22322 0.23561 0.24911 0.25381 0.25613 0.26480 0.26893 0.27238 0.27525 0.28014 0.28337 0.28740 0.28849 0.30066 0.32114 0.32254 0.32424 0.32690 0.33071 0.33164 0.33314 0.33462 0.34235 0.34243 0.34604 0.34970 0.35296 0.35771 0.35808 0.36324 0.37231 0.37691 0.37790 0.38154 0.39045 0.39173 0.39689 0.39700 0.40169 0.40182 0.40916 0.40935 0.41304 0.41760 0.42048 0.42358 0.42995 0.43425 0.43765 0.44362 0.45592 0.45736 0.46871 0.47815 0.48593 0.48679 0.49527 0.49956 0.51059 0.56500 0.56738 0.57384 0.57434 0.58050 0.58915 0.59522 0.60519 0.61107 0.61567 0.61627 0.62042 0.62708 0.62952 0.63102 0.63719 0.64746 0.65482 0.65561 0.68302 0.68565 0.69449 0.71034 0.71904 0.72483 0.78130 0.81484 0.82662 0.86145 0.86955 0.90030 0.90252 0.91261 0.92181 0.92339 0.92943 0.94792 0.94847 0.96428 0.97362 0.98483 0.99631 0.99788 1.01426 1.03500 1.03874 1.04416 1.06317 1.08546 1.12026 1.12626 1.13062 1.15356 1.17236 1.19412 1.21257 1.25615 1.26692 1.29203 1.30867 1.37608 1.40729 1.45007 1.45757 1.48072 1.50454 1.51369 1.56745 5.08098 5.10903 5.20180 7.48084 22.26721 22.27771 22.31931 22.44442 22.52728 22.53608 22.55070 22.55547 22.56474 22.56667 22.62070 22.63153 22.63427 22.65632 22.66781 22.70698 22.76271 22.76519 22.76842 31.46772 31.49680 31.54775 31.60015 191.75254</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.204706 -0.374451 -0.076848 -0.109772 -0.128330 -0.320267 0.398508 0.463015 -0.205121 -0.277420 -0.348684 -0.438456 -0.315466 0.158562 -0.271039 -0.360395 -0.243968 -0.209591 0.179493 -0.343443 -0.298445 -0.204466 -0.201233 -0.238363 0.322385 0.245137 0.255038 0.221704 0.316072 0.277361 0.250554 0.231253 0.231464 0.248889 0.274533 0.229820 0.227582 0.229681</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S N N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.204706 -0.052066 -0.076848 -0.109772 -0.128330 -0.320267 0.398508 0.463015 -0.205121 -0.032283 -0.093647 -0.216752 0.000606 0.158562 0.006323 -0.109840 -0.012715 0.021872 0.179493 -0.094554 -0.023912 0.025354 0.026349 -0.008681</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.60387500e-01 -5.18441464e-01 2.83260893e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.34735467e+02 -4.55621785e+00 2.56721021e+02 6.71298727e-02 -1.64822291e-01 9.07698245e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.5478 -0.0017 -0.0014 -0.0009 4.1110 12.3500 22.4832 27.6338 37.3791</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">22.1840 27.5888 37.3667 54.2611 56.9901 83.7726 101.2550 141.6914 152.2721 185.3131 197.9252 211.3239 273.2829 292.6335 313.1163 313.5294 369.7715 379.8226 407.4187 424.9717 432.3942 482.2817 497.1847 498.0617 514.7713 521.0164 535.8152 552.2729 579.7039 591.1192 608.0903 609.2350 631.3060 649.9436 675.0509 692.5486 728.7536 742.4072 752.5748 762.2427 782.7329 790.8413 828.5992 832.4221 853.1822 860.0155 873.9732 886.0343 900.4979 941.0589 941.2631 979.9936 981.6143 985.4946 987.0669 997.0287 1000.8297 1001.5120 1014.5196 1015.0255 1035.4814 1074.9033 1099.7639 1112.5373 1125.4128 1139.4277 1157.2088 1169.6886 1169.9444 1188.1815 1233.7824 1241.6666 1261.2162 1295.2344 1299.4260 1304.8353 1349.5630 1374.0412 1376.8793 1389.7089 1433.6231 1437.1352 1443.3936 1444.9138 1464.2251 1483.5248 1518.1438 1563.7095 1576.1486 1581.9311 1588.0524 1602.2757 1612.5672 1624.1878 3107.6830 3127.1018 3137.2978 3137.9961 3150.9165 3152.1658 3156.7813 3164.8262 3165.2148 3168.6477 3171.5003 3175.8574 3189.6765 3540.7741</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.3244 4.8781 5.9426 4.5360 5.5077 6.0220 6.0220 5.8823 8.0422 5.9822 6.5245 6.5564 5.7151 5.5401 5.7056 5.8277 8.3900 4.4660 2.9002 3.2634 3.1724 9.6407 2.7874 7.9964 8.9250 6.4203 4.5219 2.5756 2.3215 2.1299 7.8511 6.6408 7.3520 6.9268 7.1014 1.8759 2.7368 3.4004 6.9522 1.5128 1.8008 5.8868 6.4487 1.3741 1.2466 1.3831 1.4796 7.3761 7.1060 1.4318 1.3914 1.3517 1.3168 6.1813 1.3687 2.7625 1.3207 1.3233 2.0725 2.6342 3.8166 1.4908 3.2218 1.3482 1.7360 2.0739 1.2523 1.0950 1.0606 1.5385 2.3514 3.1013 1.8654 2.0635 1.5144 1.4641 6.8417 4.6255 5.1717 8.7984 2.9273 4.0814 2.4364 2.7344 2.2295 2.4220 2.1224 6.7812 6.4097 6.0650 3.9719 6.2762 6.6111 8.0847 1.0903 1.0850 1.0856 1.0888 1.0904 1.0930 1.0904 1.0960 1.0954 1.0937 1.0997 1.0999 1.0955 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0015 0.0022 0.0049 0.0079 0.0105 0.0249 0.0364 0.0696 0.1099 0.1210 0.1506 0.1725 0.2515 0.2795 0.3296 0.3375 0.6759 0.3796 0.2836 0.3472 0.3495 1.3212 0.4060 1.1687 1.3934 1.0268 0.7649 0.4628 0.4597 0.4385 1.7105 1.4523 1.7264 1.7240 1.9066 0.5301 0.8564 1.1042 2.3199 0.5179 0.6501 2.1692 2.6086 0.5610 0.5346 0.6027 0.6659 3.4118 3.3950 0.7471 0.7263 0.7649 0.7476 3.5370 0.7857 1.6180 0.7794 0.7820 1.2568 1.5990 2.4111 1.0149 2.2959 0.9832 1.2954 1.5864 0.9880 0.8827 0.8554 1.2797 2.1089 2.8171 1.7482 2.0397 1.5066 1.4687 7.3418 5.1453 5.7766 10.0116 3.5447 4.9666 2.9907 3.3635 2.8162 3.1407 2.8820 9.7694 9.3817 8.9424 5.9018 9.4934 10.1288 12.5658 6.2038 6.2513 6.2955 6.3168 6.3784 6.3989 6.4023 6.4677 6.4660 6.4701 6.5168 6.5363 6.5666 7.9493</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.1384 0.4831 0.5651 0.5006 0.0047 0.8232 2.5929 1.5138 1.8506 2.1400 1.6811 0.6418 0.0595 1.4523 0.0257 10.0743 3.2350 6.9890 0.0240 2.6980 7.0046 2.7941 4.1188 19.9675 3.0957 14.0404 12.5806 50.8490 14.9897 22.0955 49.1653 3.7536 0.4236 1.3426 4.8768 51.3148 12.5436 23.1999 10.3701 82.3237 40.3581 0.9468 0.9445 29.5067 0.0790 0.1260 70.0194 32.5041 7.9145 4.2232 8.8061 0.5431 0.0918 0.5963 0.0002 2.0460 1.7920 0.0018 13.0486 22.1425 3.9432 11.3329 113.7633 16.7830 3.4692 43.7079 142.8337 1.0987 0.0267 2.8093 8.5387 91.4815 140.2552 14.5367 69.8179 40.3628 67.9253 13.4292 148.3802 10.0139 20.0226 21.6412 6.8647 52.8488 3.5670 4.6645 486.5233 417.0878 442.3887 9.2292 112.8285 0.9229 619.6209 109.8082 26.2959 3.2651 1.6865 10.9021 9.4133 26.3548 2.9123 22.5299 20.0395 5.4650 41.8676 23.0142 4.6595 40.2703</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="-0.414479"
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                        x3="4.891583"
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                        z3="-0.021271"/>
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                        y3="-1.094841"
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                        x3="7.198102"
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                        z3="0.085797"/>
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                        id="a26"
                        x3="7.888962"
                        y3="-1.07475"
                        z3="0.028164"/>
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                        id="a27"
                        x3="4.706905"
                        y3="2.852463"
                        z3="-0.089751"/>
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                        id="a28"
                        x3="-0.038239"
                        y3="-3.110831"
                        z3="0.099861"/>
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                        id="a29"
                        x3="1.361062"
                        y3="1.008974"
                        z3="-0.023321"/>
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                        id="a30"
                        x3="-2.421592"
                        y3="-2.309764"
                        z3="0.074406"/>
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                        id="a31"
                        x3="-1.04924"
                        y3="1.791243"
                        z3="-0.047862"/>
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                        id="a32"
                        x3="8.772451"
                        y3="1.269462"
                        z3="-0.048643"/>
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                        id="a33"
                        x3="7.203599"
                        y3="3.221543"
                        z3="-0.107339"/>
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                        z3="0.05256"/>
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                        z3="-0.062626"/>
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                        id="a36"
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                        y3="-1.171892"
                        z3="0.024702"/>
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                        z3="-0.090868"/>
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                        id="a38"
                        x3="-9.203717"
                        y3="1.289428"
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               <bondArray>
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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
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                  <bond atomRefs2="a10 a26" order="S"/>
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                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.29509999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14N4S/c1-2-6-15(7-3-1)22-23-16-12-10-14(11-13-16)20-19-21-17-8-4-5-9-18(17)24-19/h1-13,20H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
