<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.66032"
                        y3="2.71816"
                        z3="1.26461"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.60079"
                        y3="2.86842"
                        z3="0.92066"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.62965"
                        y3="1.51319"
                        z3="1.63138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.58952"
                        y3="2.28052"
                        z3="-0.15832"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.61385"
                        y3="0.97652"
                        z3="0.83537"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.58963"
                        y3="1.36279"
                        z3="0.06044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68089"
                        y3="0.42423"
                        z3="0.39556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67089"
                        y3="0.60406"
                        z3="-0.02034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.31765"
                        y3="1.54976"
                        z3="1.05075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28146"
                        y3="1.88418"
                        z3="0.27968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.31692"
                        y3="-0.82689"
                        z3="0.16331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.33208"
                        y3="-0.45342"
                        z3="-0.70467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.64654"
                        y3="-1.84012"
                        z3="-0.48533"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.68578"
                        y3="-1.64806"
                        z3="-0.93252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.23698"
                        y3="-0.00228"
                        z3="-0.24786"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.23847"
                        y3="-0.0051"
                        z3="0.20985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.19567"
                        y3="0.67029"
                        z3="0.54452"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.17866"
                        y3="1.00787"
                        z3="0.08656"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.86777"
                        y3="1.2025"
                        z3="1.13194"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8368"
                        y3="1.75426"
                        z3="0.00891"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.37754"
                        y3="-0.5080"
                        z3="0.40151"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.38288"
                        y3="0.0932"
                        z3="-0.60193"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.11774"
                        y3="-0.13661"
                        z3="-1.64116"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.13296"
                        y3="-1.05988"
                        z3="1.13173"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.88161"
                        y3="0.51302"
                        z3="0.3225"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.86952"
                        y3="0.71669"
                        z3="0.13291"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-10.37628"
                        y3="-1.14793"
                        z3="-0.33485"/>
                  <atom elementType="C"
                        id="a28"
                        x3="10.39912"
                        y3="-0.85842"
                        z3="-0.49743"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.12416"
                        y3="-0.77322"
                        z3="-2.37234"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.15676"
                        y3="-2.0054"
                        z3="1.23478"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-10.25266"
                        y3="-1.2815"
                        z3="-1.72224"/>
                  <atom elementType="C"
                        id="a32"
                        x3="10.28914"
                        y3="-1.90868"
                        z3="0.42063"/>
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                        id="a33"
                        x3="-2.34542"
                        y3="-0.97516"
                        z3="0.50445"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.36058"
                        y3="-0.30794"
                        z3="-1.04701"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.13259"
                        y3="-2.79935"
                        z3="-0.66412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.19114"
                        y3="-2.4594"
                        z3="-1.45661"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.84756"
                        y3="2.36137"
                        z3="2.1918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.78715"
                        y3="3.28609"
                        z3="0.01697"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.57119"
                        y3="1.31096"
                        z3="1.34708"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.53588"
                        y3="2.0312"
                        z3="-0.05761"/>
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                        id="a41"
                        x3="-5.23781"
                        y3="1.85997"
                        z3="1.93126"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.18834"
                        y3="2.78773"
                        z3="-0.11931"/>
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                        id="a43"
                        x3="-9.47878"
                        y3="-0.40765"
                        z3="1.48054"/>
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                        id="a44"
                        x3="9.47359"
                        y3="0.90755"
                        z3="-1.31834"/>
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                        id="a45"
                        x3="-7.2443"
                        y3="0.26346"
                        z3="-2.15379"/>
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                        id="a46"
                        x3="7.25649"
                        y3="-1.13638"
                        z3="1.77336"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.50036"
                        y3="-0.13988"
                        z3="-0.46981"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.5066"
                        y3="-0.30862"
                        z3="0.26112"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-11.25489"
                        y3="-1.54337"
                        z3="0.17263"/>
                  <atom elementType="H"
                        id="a50"
                        x3="11.28073"
                        y3="-0.78199"
                        z3="-1.13207"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.02764"
                        y3="-0.87272"
                        z3="-3.45253"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.07077"
                        y3="-2.81984"
                        z3="1.95264"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-11.03399"
                        y3="-1.77865"
                        z3="-2.29354"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.08404"
                        y3="-2.64735"
                        z3="0.5013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C26H22N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3183999999997</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/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-6080.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=000266245.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">000266245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">14 14 14 14 14 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">14.0030740 14.0030740 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 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 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="54">2 2 2 2 2 2 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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="57">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 9 10 5 9 37 6 10 38 19 20 8 9 11 10 12 13 33 14 34 14 35 36 17 21 23 18 22 24 25 39 26 40 25 41 26 42 27 43 28 44 29 45 30 46 47 48 31 49 32 50 31 51 32 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3158 1.3576 1.3575 1.3749 1.4352 1.0397 1.3749 1.4352 1.0397 1.3082 1.3082 1.4257 1.4497 1.4226 1.4497 1.4226 1.3772 1.0937 1.3772 1.0937 1.4184 1.0901 1.0901 1.4712 1.4065 1.4048 1.4712 1.4065 1.4048 1.3419 1.0934 1.3419 1.0934 1.4692 1.0991 1.4692 1.0991 1.3961 1.0884 1.3961 1.0884 1.3974 1.0889 1.3974 1.0889 1.0952 1.0952 1.3993 1.089 1.3993 1.089 1.398 1.089 1.398 1.089 1.0881 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 1 5 5 9 6 6 10 3 4 8 8 9 7 7 10 1 1 3 2 2 4 7 7 13 8 8 14 11 11 14 12 12 13 17 17 21 18 18 22 15 15 25 16 16 26 5 5 25 6 6 26 15 15 27 16 16 28 15 15 29 16 16 30 17 17 19 18 18 20 21 21 31 22 22 32 23 23 31 24 24 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 3 3 3 4 4 4 5 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 10 9 37 37 10 38 38 19 20 9 11 11 10 12 12 3 7 7 4 8 8 13 33 33 14 34 34 14 35 35 13 36 36 21 23 23 22 24 24 25 39 39 26 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 19 47 47 20 48 48 31 49 49 32 50 50 31 51 51 32 52 52 29 53 53 30 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">121.4121 121.4126 115.4741 118.7166 112.8857 115.4717 118.7178 112.8843 119.1744 119.1745 116.7683 119.1579 124.0708 116.7665 119.1598 124.0708 113.6298 121.7848 124.375 113.6313 121.7871 124.371 120.4169 119.2583 120.3247 120.416 119.2594 120.3245 120.4025 120.5036 119.0937 120.4029 120.5035 119.0935 119.318 121.1845 119.4947 119.3164 121.1879 119.4929 123.3945 114.8399 121.7631 123.3984 114.8402 121.7588 117.0963 126.2202 116.6835 117.0958 126.22 116.6842 120.0917 119.9991 119.9074 120.0928 119.9988 119.9066 120.0909 119.9905 119.9164 120.0918 119.9909 119.9151 121.9782 122.0361 115.9852 121.9778 122.0375 115.9843 120.2315 119.8561 119.9124 120.2315 119.8562 119.9122 120.2427 119.7864 119.9709 120.2429 119.7862 119.9709 119.8463 120.0495 120.1041 119.8459 120.0496 120.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">9 2 2 1 1 9 37 5 5 37 37 10 38 6 6 38 38 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 33 33 8 8 34 34 11 11 35 35 21 21 23 23 17 17 23 23 17 17 21 21 22 22 24 24 18 18 24 24 18 18 22 22 15 15 39 39 16 16 40 40 5 5 41 41 6 6 42 42 15 15 43 43 16 16 44 44 15 15 45 45 16 16 46 46 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">2 9 9 10 10 5 5 9 9 9 9 6 6 10 10 10 10 19 19 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">10 3 7 4 8 19 19 1 7 1 7 20 20 2 8 2 8 25 41 26 42 10 12 10 12 1 3 1 3 13 33 13 33 2 4 2 4 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 25 39 25 39 27 43 27 43 29 45 29 45 26 40 26 40 28 44 28 44 30 46 30 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 31 49 31 49 32 50 32 50 31 51 31 51 32 52 32 52 29 53 29 53 30 54 30 54 27 53 27 53 28 54 28 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">3.1726 172.9243 -2.0223 172.9149 -2.0282 -163.0195 -24.2384 136.6438 -48.561 -4.5072 170.2879 -163.0157 -24.2387 136.6218 -48.5864 -4.5265 170.2654 -174.8124 5.1418 -174.8132 5.1412 1.2915 -178.11 -178.1059 2.4926 -0.2594 -174.6484 179.1053 4.7163 -1.6305 178.4546 179.0191 -0.8959 -0.2538 -174.6392 179.1153 4.7299 -1.635 178.4489 179.01 -0.906 -0.1303 -179.995 179.7838 -0.081 -0.1257 -179.9901 179.7895 -0.0749 1.0305 -179.1033 -179.1028 0.7634 140.1408 -39.2896 -40.4664 140.1031 179.9355 -0.5442 0.5324 -179.9474 -179.6489 -0.19 -0.2572 179.2017 140.2083 -39.2202 -40.3985 140.173 179.9365 -0.5434 0.5329 -179.947 -179.6503 -0.1922 -0.2582 179.2 179.8792 -0.3813 -0.7287 179.0108 179.8796 -0.384 -0.7304 179.006 179.7772 0.0229 -0.1814 -179.9357 179.655 -0.0964 -0.3038 179.9448 -0.4364 179.6297 -179.9571 0.109 -0.4363 179.63 -179.9568 0.1094 -0.1154 179.8682 -179.5747 0.4089 -0.1146 179.8687 -179.5732 0.4101 0.0616 -179.8518 179.9955 0.0821 0.0613 -179.8521 179.995 0.0816 0.2149 -179.8717 -179.7687 0.1447 0.2147 -179.8719 -179.7685 0.1448</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">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|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">280</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 17335 LenP2D= 52386.</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= 364 RedAO= T EigKep= 5.64D-04 NBF= 364</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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 10 out of a maximum of 280</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="156">0.00369 0.00721 0.01160 0.01180 0.01183 0.01228 0.01376 0.01419 0.01502 0.01602 0.01611 0.01631 0.01656 0.01673 0.01721 0.01743 0.01755 0.01825 0.01886 0.01970 0.01988 0.01990 0.02021 0.02026 0.02045 0.02055 0.02062 0.02065 0.02073 0.02076 0.02080 0.02100 0.02102 0.02104 0.02107 0.02110 0.02114 0.02114 0.02117 0.02119 0.02122 0.02123 0.02134 0.02182 0.02216 0.02246 0.02734 0.02815 0.02854 0.03050 0.03375 0.15281 0.15614 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16009 0.16044 0.16078 0.16149 0.21552 0.21864 0.21991 0.22000 0.22000 0.22000 0.22000 0.22003 0.22013 0.22065 0.22112 0.22367 0.22464 0.22768 0.23470 0.23542 0.24498 0.24801 0.24994 0.25000 0.25001 0.25053 0.25080 0.25885 0.30504 0.32687 0.33776 0.33936 0.34176 0.34232 0.34387 0.34408 0.34421 0.34503 0.34709 0.34800 0.34824 0.34923 0.34929 0.34932 0.34940 0.34963 0.34995 0.34998 0.35027 0.35030 0.35308 0.35627 0.35841 0.36436 0.36899 0.38241 0.39784 0.39869 0.40253 0.41279 0.41340 0.41420 0.41477 0.41585 0.41620 0.41743 0.42207 0.44998 0.45082 0.45338 0.45635 0.45904 0.45913 0.46172 0.47377 0.47830 0.48220 0.49824 0.50068 0.51140 0.51280 0.53899 0.56775 0.59238 0.60986 0.65004 0.66869</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21609893D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00121235 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000038 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="270">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
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                     </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">0.000071 0.000015 0.005557 0.001212</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">-1.939075e-07</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="57">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 9 10 5 9 37 6 10 38 19 20 8 9 11 10 12 13 33 14 34 14 35 36 17 21 23 18 22 24 25 39 26 40 25 41 26 42 27 43 28 44 29 45 30 46 47 48 31 49 32 50 31 51 32 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3664 1.3665 1.3666 1.3691 1.3991 1.035 1.3692 1.399 1.035 1.3317 1.3318 1.4515 1.45 1.4295 1.4499 1.4295 1.4003 1.0911 1.4003 1.0911 1.4228 1.0956 1.0956 1.4663 1.4269 1.4283 1.4661 1.4269 1.4283 1.3787 1.101 1.3787 1.101 1.4407 1.1086 1.4407 1.1086 1.4097 1.0973 1.4097 1.0974 1.4077 1.0956 1.4078 1.0956 1.097 1.0971 1.4144 1.0957 1.4144 1.0957 1.4172 1.0959 1.4172 1.096 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 1 5 5 9 6 6 10 3 4 8 8 9 7 7 10 1 1 3 2 2 4 7 7 13 8 8 14 11 11 14 12 12 13 17 17 21 18 18 22 15 15 25 16 16 26 5 5 25 6 6 26 15 15 27 16 16 28 15 15 29 16 16 30 17 17 19 18 18 20 21 21 31 22 22 32 23 23 31 24 24 32 27 27 29 28 28 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 3 3 3 4 4 4 5 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 10 9 37 37 10 38 38 19 20 9 11 11 10 12 12 3 7 7 4 8 8 13 33 33 14 34 34 14 35 35 13 36 36 21 23 23 22 24 24 25 39 39 26 40 40 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 19 47 47 20 48 48 31 49 49 32 50 50 31 51 51 32 52 52 29 53 53 30 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">120.2552 120.2509 126.0651 121.5701 112.3621 126.1027 121.5433 112.3511 116.7995 116.7458 116.4524 119.1376 124.41 116.4581 119.1497 124.3921 109.9229 123.2917 126.7851 109.9262 123.2916 126.7821 120.3671 118.2294 121.4035 120.3653 118.2272 121.4075 120.493 119.6339 119.873 120.4872 119.637 119.8758 118.8443 123.2814 117.8743 118.7861 123.3438 117.87 126.9469 115.4727 117.5804 127.0366 115.4276 117.5357 120.2273 121.5531 118.2196 120.3049 121.5213 118.1738 121.2582 118.9974 119.7444 121.2747 119.0019 119.7234 120.8369 119.936 119.2269 120.8248 119.9486 119.2266 123.2343 121.061 115.7047 123.1459 121.1114 115.7427 120.0994 119.8619 120.0387 120.0901 119.8618 120.048 120.5159 119.7081 119.776 120.5269 119.6984 119.7747 119.4153 120.339 120.2457 119.4133 120.3463 120.2404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">9 2 2 1 1 9 37 5 5 37 37 10 38 6 6 38 38 3 3 4 4 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 33 33 8 8 34 34 11 11 35 35 21 21 23 23 17 17 23 23 17 17 21 21 22 22 24 24 18 18 24 24 18 18 22 22 15 15 39 39 16 16 40 40 5 5 41 41 6 6 42 42 15 15 43 43 16 16 44 44 15 15 45 45 16 16 46 46 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 9 9 10 10 5 5 9 9 9 9 6 6 10 10 10 10 19 19 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">10 3 7 4 8 19 19 1 7 1 7 20 20 2 8 2 8 25 41 26 42 10 12 10 12 1 3 1 3 13 33 13 33 2 4 2 4 14 34 14 34 14 35 14 35 13 36 13 36 12 36 12 36 25 39 25 39 27 43 27 43 29 45 29 45 26 40 26 40 28 44 28 44 30 46 30 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 31 49 31 49 32 50 32 50 31 51 31 51 32 52 32 52 29 53 29 53 30 54 30 54 27 53 27 53 28 54 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">0.0185 -179.8498 -0.038 -179.8256 0.0533 -179.9382 0.71 -178.8998 1.2966 0.503 -179.3005 179.9191 0.5792 -179.0136 1.1128 0.3781 -179.4954 -179.786 0.1971 -179.8249 0.1125 0.0769 -179.9385 180.0128 -0.0027 -0.0129 179.7662 -179.945 -0.1659 -0.0236 179.927 179.9068 -0.1426 -0.101 179.7568 179.9154 -0.2268 0.0021 179.9515 179.9853 -0.0653 0.0505 -179.9664 -179.8986 0.0845 0.0244 179.996 -179.9233 0.0483 -0.0511 179.9773 179.9658 -0.0057 -179.1974 0.7656 0.8928 -179.1442 -179.9745 0.0301 -0.0598 179.9447 179.9426 0.0745 0.032 -179.836 -179.2147 0.6988 0.8206 -179.2658 179.9348 -0.0378 -0.0986 179.9288 -179.9616 0.1269 0.0734 -179.8381 -179.8152 0.2141 0.2225 -179.7481 -179.9021 0.1414 0.186 -179.7706 -179.5823 0.3898 0.4339 -179.594 -179.7622 0.1965 0.2983 -179.743 0.039 -179.9856 -179.9656 0.0098 0.0606 -179.9691 -179.967 0.0033 0.0164 -179.9622 179.8854 -0.0932 -0.0107 -179.9904 179.9015 -0.0782 0.0109 179.9862 -179.9645 0.0108 0.005 179.9735 -179.9652 0.0033 -0.0384 179.9863 179.9403 -0.035 -0.0297 -179.9982 179.95</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">-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|-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="N"
                                 id="a1"
                                 x3="-0.660318"
                                 y3="2.718156"
                                 z3="1.26461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.600791"
                                 y3="2.868422"
                                 z3="0.920656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.629645"
                                 y3="1.513192"
                                 z3="1.631384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.589517"
                                 y3="2.280521"
                                 z3="-0.158319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.613845"
                                 y3="0.976516"
                                 z3="0.835373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.589629"
                                 y3="1.362785"
                                 z3="0.060442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.680885"
                                 y3="0.424229"
                                 z3="0.395558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.670891"
                                 y3="0.604061"
                                 z3="-0.020342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.317651"
                                 y3="1.549756"
                                 z3="1.050746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.281464"
                                 y3="1.884183"
                                 z3="0.27968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.316915"
                                 y3="-0.826886"
                                 z3="0.163306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.332078"
                                 y3="-0.453421"
                                 z3="-0.704668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.646543"
                                 y3="-1.840116"
                                 z3="-0.485332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.685781"
                                 y3="-1.648058"
                                 z3="-0.932515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-8.236982"
                                 y3="-0.002278"
                                 z3="-0.247861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.238469"
                                 y3="-0.005099"
                                 z3="0.209849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.195668"
                                 y3="0.67029"
                                 z3="0.544517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.178659"
                                 y3="1.007872"
                                 z3="0.086563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.867773"
                                 y3="1.202501"
                                 z3="1.131939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.836804"
                                 y3="1.75426"
                                 z3="0.008909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.377538"
                                 y3="-0.5080"
                                 z3="0.401511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="9.382883"
                                 y3="0.093196"
                                 z3="-0.601933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.117745"
                                 y3="-0.136605"
                                 z3="-1.641161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.132961"
                                 y3="-1.059881"
                                 z3="1.131728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.881614"
                                 y3="0.513021"
                                 z3="0.322504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.869522"
                                 y3="0.716686"
                                 z3="0.132906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-10.376285"
                                 y3="-1.147927"
                                 z3="-0.334852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="10.399117"
                                 y3="-0.858418"
                                 z3="-0.497425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.124163"
                                 y3="-0.773223"
                                 z3="-2.37234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.156757"
                                 y3="-2.005398"
                                 z3="1.234777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-10.252661"
                                 y3="-1.281497"
                                 z3="-1.722236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="10.289139"
                                 y3="-1.908677"
                                 z3="0.420629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.345424"
                                 y3="-0.975162"
                                 z3="0.504451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.360575"
                                 y3="-0.307936"
                                 z3="-1.047012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.132585"
                                 y3="-2.799352"
                                 z3="-0.664117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.191135"
                                 y3="-2.459398"
                                 z3="-1.456612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.847562"
                                 y3="2.361366"
                                 z3="2.191804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.787147"
                                 y3="3.28609"
                                 z3="0.016972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.571193"
                                 y3="1.310957"
                                 z3="1.347077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.535879"
                                 y3="2.031198"
                                 z3="-0.05761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.23781"
                                 y3="1.859973"
                                 z3="1.931255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.188344"
                                 y3="2.787734"
                                 z3="-0.119314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.47878"
                                 y3="-0.407648"
                                 z3="1.480542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.473587"
                                 y3="0.907548"
                                 z3="-1.318338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.244304"
                                 y3="0.263462"
                                 z3="-2.15379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.256488"
                                 y3="-1.136376"
                                 z3="1.773356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.50036"
                                 y3="-0.139881"
                                 z3="-0.469811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.506604"
                                 y3="-0.308617"
                                 z3="0.261119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-11.254889"
                                 y3="-1.543373"
                                 z3="0.172625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="11.280731"
                                 y3="-0.781992"
                                 z3="-1.132066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.027638"
                                 y3="-0.872721"
                                 z3="-3.452531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.070769"
                                 y3="-2.819836"
                                 z3="1.952639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-11.033988"
                                 y3="-1.778647"
                                 z3="-2.293539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.084042"
                                 y3="-2.647349"
                                 z3="0.501297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H22N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4381508 0.0292988 0.0282492</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-14.02440 -9.98122 -9.98119 -9.94073 -9.94072 -9.93734 -9.93707 -9.91543 -9.91542 -9.91479 -9.91450 -9.91138 -9.91136 -9.91101 -9.91100 -9.90927 -9.90927 -9.90544 -9.90543 -9.90522 -9.90521 -9.90441 -9.90440 -9.90434 -9.90433 -9.90392 -9.90391 -0.96686 -0.94931 -0.93565 -0.81225 -0.80495 -0.79100 -0.78965 -0.78164 -0.73978 -0.73028 -0.71505 -0.70973 -0.69382 -0.68162 -0.68148 -0.67294 -0.66491 -0.61680 -0.59907 -0.58634 -0.58457 -0.55704 -0.55464 -0.55404 -0.54771 -0.54046 -0.51476 -0.51325 -0.50223 -0.49568 -0.48832 -0.48122 -0.47911 -0.45759 -0.45649 -0.45040 -0.42318 -0.41921 -0.41370 -0.40910 -0.40715 -0.40705 -0.40295 -0.39168 -0.39044 -0.38594 -0.37943 -0.37823 -0.37805 -0.37798 -0.37775 -0.35769 -0.33975 -0.33957 -0.33626 -0.33464 -0.33179 -0.33120 -0.31494 -0.30591 -0.30459 -0.30390 -0.30247 -0.30069 -0.28172 -0.27428 -0.26355 -0.25572 -0.24197 -0.23907 -0.23412 -0.23098 -0.23093 -0.23005 -0.21581 -0.19439 -0.17656 -0.17505</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.09303 -0.07788 -0.07154 -0.06753 -0.03777 -0.03776 -0.02655 -0.02563 -0.01144 0.01820 0.01836 0.02928 0.06290 0.06403 0.08821 0.08837 0.09534 0.09809 0.10287 0.10820 0.10898 0.11580 0.11714 0.12682 0.13026 0.13239 0.13287 0.13490 0.13517 0.13604 0.14277 0.14294 0.14500 0.15591 0.16005 0.16530 0.17169 0.17365 0.17377 0.18219 0.18666 0.19578 0.20845 0.21163 0.21164 0.21295 0.21758 0.22149 0.22600 0.22611 0.23112 0.23563 0.23837 0.24356 0.25121 0.25165 0.25784 0.26142 0.26225 0.26664 0.26772 0.27579 0.27597 0.28282 0.28294 0.29274 0.29813 0.30020 0.30105 0.30819 0.31063 0.31668 0.31686 0.32195 0.33088 0.33310 0.33346 0.34079 0.34619 0.34946 0.35468 0.35588 0.36112 0.36221 0.36647 0.36715 0.36881 0.37374 0.37455 0.37489 0.38199 0.38325 0.38951 0.39078 0.39515 0.39696 0.40007 0.40029 0.40242 0.40598 0.40809 0.41174 0.41277 0.42028 0.42211 0.42689 0.42952 0.43210 0.43404 0.43943 0.44186 0.44433 0.44709 0.44975 0.45293 0.45466 0.46309 0.46597 0.46691 0.47287 0.48579 0.48864 0.49060 0.50350 0.50672 0.52116 0.52259 0.53238 0.54367 0.54945 0.55091 0.56532 0.56941 0.57507 0.58606 0.58930 0.59203 0.59683 0.60060 0.60330 0.60849 0.60974 0.62552 0.63235 0.64536 0.64873 0.64997 0.66084 0.66293 0.67187 0.67277 0.67782 0.68434 0.70669 0.71113 0.71196 0.73584 0.73637 0.74848 0.74935 0.75411 0.76814 0.76861 0.78976 0.79807 0.81236 0.83537 0.85162 0.86222 0.87835 0.88570 0.89939 0.91006 0.91051 0.92230 0.92545 0.93184 0.93869 0.95173 0.95434 0.96169 0.96324 0.98080 0.98410 0.98490 0.99670 1.00339 1.02776 1.03177 1.03659 1.04130 1.04457 1.04648 1.11333 1.11517 1.12083 1.12700 1.14928 1.15801 1.15968 1.16948 1.17026 1.19598 1.23774 1.24581 1.25053 1.27317 1.29585 1.30192 1.30334 1.30518 1.33749 1.36411 1.37262 1.43088 1.45296 1.48515 1.48680 1.49133 1.51701 1.52414 1.57378 22.26858 22.28465 22.28673 22.45174 22.45179 22.49738 22.53118 22.53243 22.55508 22.55509 22.56683 22.58419 22.58551 22.60298 22.63848 22.65055 22.65077 22.68296 22.68314 22.68777 22.72316 22.74663 22.74894 22.79305 22.79322 22.79529 31.39531 31.46486 31.48513 31.51995 31.52177 31.60288</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="364">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0175 -1.7514 -0.6962</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8847</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.5432 -182.5413 -181.0671</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5289 -10.3024 -0.8114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.8407 -14.1575 -12.6832 4.5289 -10.3024 -0.8114</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.4840 -155.2251 -48.8254 65.8343 -91.8732 -32.0019 -65.4318 -50.8256 -22.8196 -70.5760</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-40631.7529 -2457.4595 -1146.1155 493.3791 -1732.4183 127.9916 -364.4143 -760.5172 -269.7066 -7595.4790 -7434.9578 -597.7908 -90.1293 -278.1674 -5.7864</array>
                  </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>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.710432"
                                 y3="2.696206"
                                 z3="1.025484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.654755"
                                 y3="2.686741"
                                 z3="1.082191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.765092"
                                 y3="1.848293"
                                 z3="0.592792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.725908"
                                 y3="1.807326"
                                 z3="0.827428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.748047"
                                 y3="0.970689"
                                 z3="0.221278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.726229"
                                 y3="0.930567"
                                 z3="0.502697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.730856"
                                 y3="0.39415"
                                 z3="0.106181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.719381"
                                 y3="0.38453"
                                 z3="0.165383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.387813"
                                 y3="1.604358"
                                 z3="0.560297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.353147"
                                 y3="1.585423"
                                 z3="0.673767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.415076"
                                 y3="-0.760608"
                                 z3="-0.385624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.426299"
                                 y3="-0.779316"
                                 z3="-0.269513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.694208"
                                 y3="-1.885495"
                                 z3="-0.804924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.727371"
                                 y3="-1.895085"
                                 z3="-0.746343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-8.592162"
                                 y3="0.102602"
                                 z3="-0.310853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="8.592712"
                                 y3="0.03195"
                                 z3="0.329734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.420646"
                                 y3="0.913369"
                                 z3="0.035717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.400832"
                                 y3="0.834587"
                                 z3="0.620912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.005148"
                                 y3="1.397564"
                                 z3="0.326214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.974817"
                                 y3="1.336285"
                                 z3="0.726376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-9.890961"
                                 y3="0.679167"
                                 z3="-0.18166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="9.877058"
                                 y3="0.572607"
                                 z3="0.636782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-8.503135"
                                 y3="-1.245816"
                                 z3="-0.773184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.53853"
                                 y3="-1.272236"
                                 z3="-0.24999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.09771"
                                 y3="0.532913"
                                 z3="-0.040269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.086444"
                                 y3="0.47638"
                                 z3="0.409362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-11.051903"
                                 y3="-0.05435"
                                 z3="-0.500198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="11.057395"
                                 y3="-0.154061"
                                 z3="0.380046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.662883"
                                 y3="-1.977888"
                                 z3="-1.090539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.717754"
                                 y3="-1.997178"
                                 z3="-0.506596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-10.944822"
                                 y3="-1.388623"
                                 z3="-0.957138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="10.984853"
                                 y3="-1.444769"
                                 z3="-0.193766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.505272"
                                 y3="-0.737774"
                                 z3="-0.422565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.516161"
                                 y3="-0.769932"
                                 z3="-0.219253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.230829"
                                 y3="-2.763813"
                                 z3="-1.180294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.281223"
                                 y3="-2.780776"
                                 z3="-1.076681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.989218"
                                 y3="2.793978"
                                 z3="0.948764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.931968"
                                 y3="2.743027"
                                 z3="1.218942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.638444"
                                 y3="1.932006"
                                 z3="0.392283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.594128"
                                 y3="1.82722"
                                 z3="1.056341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.243187"
                                 y3="2.416024"
                                 z3="0.693676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.191512"
                                 y3="2.334827"
                                 z3="1.156387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.980836"
                                 y3="1.713764"
                                 z3="0.172882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.940374"
                                 y3="1.573764"
                                 z3="1.08165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.522888"
                                 y3="-1.722784"
                                 z3="-0.882298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.5704"
                                 y3="-1.71908"
                                 z3="-0.501761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.815695"
                                 y3="-0.467326"
                                 z3="-0.39165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.826763"
                                 y3="-0.50012"
                                 z3="-0.017933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-12.037993"
                                 y3="0.411151"
                                 z3="-0.392718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="12.031587"
                                 y3="0.283275"
                                 z3="0.625505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.573097"
                                 y3="-3.011664"
                                 z3="-1.443141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="9.654691"
                                 y3="-2.996498"
                                 z3="-0.952149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-11.844426"
                                 y3="-1.962335"
                                 z3="-1.205572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="11.899484"
                                 y3="-2.013011"
                                 z3="-0.395463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H22N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5382574 0.0268137 0.0255425</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= 314 315 315 315 315 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 27966 NPrTT= 144654 LenC2= 16823 LenP2D= 50995.</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= 364 RedAO= T EigKep= 4.81D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 305 308 309 309 310 MxSgAt= 54 MxSgA2= 54.</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">-1330.13276723988</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.12269642475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010070815131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.34081381274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218117387993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.99346077595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347353036789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.54298035286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549519576911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.55886749494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015887142080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56355960967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004692114734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56489132133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001331711655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500490483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113583504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500747683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002572001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56499514736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012329478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500264043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007493078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56499341093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009229504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500405003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010639098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500450542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500450913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500450949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500450969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.56500450971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1330.56500451</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">1.325049790729e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.140212783923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.961402593134e+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">IVT=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</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">Fock matrices will be formed incrementally for  20 cycles.</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">6.88346152e-03 -6.89039254e-01 -2.73904938e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050964787 -0.003551186 0.018666287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050816855 0.011215339 -0.015622731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020598882 0.013515552 -0.014118234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020772163 -0.000216534 0.019434073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001478460 -0.010798115 0.001736601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265282 -0.006697608 -0.008648365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015819064 0.004860304 0.007802041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015612886 0.009020796 -0.002309992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779776 -0.002719169 0.009756072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893639 0.004738331 -0.009006247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014891877 0.003616961 0.008642048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014775170 0.008809555 -0.003702662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532033 -0.012247148 -0.004466018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295976 -0.012115305 -0.005183345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008170188 0.007137526 0.009268055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008335581 0.011396752 -0.002033181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028332233 -0.002398659 -0.001328226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028361867 -0.002147469 -0.000475998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019272404 -0.010786893 -0.014076373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019562022 -0.017140411 0.002966538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004747147 0.001928184 0.003879303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004700359 0.004166118 -0.001507116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005127823 -0.001413349 -0.006550200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005065017 -0.005516563 0.003737069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033365844 0.011900438 0.006027558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033610665 0.012156979 0.003555143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443283 -0.003818286 0.005850178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008465753 0.001264978 -0.006770363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003087025 -0.000941903 -0.010249704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019525 -0.007766448 0.006831016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008230629 -0.005338370 -0.005310739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008367442 -0.007359126 0.000325656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001111408 0.002256478 -0.001316227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001156967 0.000751738 0.002531308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002430379 -0.002882903 0.000107506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002487153 -0.001976745 -0.002047295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004095494 -0.002270266 0.000740757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041866 -0.001227627 -0.002119308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002634455 0.001420478 0.006097915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719138 0.005164278 -0.003442177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903806 0.003375445 0.005717115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991849 0.006307728 -0.001873181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220656 0.000891052 0.005349993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293455 0.004328108 -0.003272593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003419780 0.002733671 -0.001565283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003445876 0.000879300 0.002992142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052692 -0.000868300 -0.000270404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061088 -0.000821852 -0.000431107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003831643 -0.001886605 0.002140470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853398 0.000160236 -0.002834741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153663 -0.000183181 -0.004710365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113351 -0.003369519 0.003291774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003856078 -0.002157672 -0.002748378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921556 -0.003379117 0.000543934</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050964787</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010269727</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">-1330.59994400382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996022964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016225827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995909672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001132924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996040387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001307149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996041790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996043314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996043459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996043459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59996043468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</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">-1330.59996043</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">1.323968376102e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.053356432175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.918380558923e+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">IVT=      420514 IEndB=      420514 NGot=   939524096 MDV=   939253083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939253083 LenY=   939120146</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">Fock matrices will be formed incrementally for  20 cycles.</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="364">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364</array>
                     <array dataType="xsd:string" dictRef="x:label" size="364">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 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 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="364">-14.070799 -14.070777 -14.048872 -14.048840 -14.025380 -14.025319 -9.985482 -9.985447 -9.944294 -9.944282 -9.940888 -9.940679 -9.923390 -9.923333 -9.918438 -9.918157 -9.916443 -9.916380 -9.915991 -9.915937 -9.912283 -9.912258 -9.911573 -9.911512 -9.911103 -9.911058 -9.910797 -9.910746 -9.910352 -9.910329 -9.910311 -9.910241 -0.962890 -0.954170 -0.924782 -0.822612 -0.799109 -0.786674 -0.783909 -0.781181 -0.738536 -0.727759 -0.711063 -0.706443 -0.692726 -0.680280 -0.679625 -0.676080 -0.663676 -0.618707 -0.603389 -0.591898 -0.584917 -0.561873 -0.555963 -0.555500 -0.548188 -0.542311 -0.519774 -0.512418 -0.499762 -0.497110 -0.490898 -0.480629 -0.473176 -0.458490 -0.454780 -0.454475 -0.424720 -0.421760 -0.413535 -0.412893 -0.410650 -0.407682 -0.400650 -0.391683 -0.389524 -0.388632 -0.384968 -0.376879 -0.376827 -0.373402 -0.373211 -0.358227 -0.338869 -0.337720 -0.337429 -0.336844 -0.335135 -0.328175 -0.318997 -0.311327 -0.311189 -0.309827 -0.300840 -0.300765 -0.286246 -0.271898 -0.271077 -0.254312 -0.246209 -0.241843 -0.240230 -0.239018 -0.231332 -0.231274 -0.215496 -0.190475 -0.190234 -0.163080 -0.104226 -0.088473 -0.073956 -0.068620 -0.042109 -0.042023 -0.025860 -0.025532 0.000170 0.022690 0.023821 0.030765 0.057606 0.057943 0.081125 0.089617 0.092539 0.093493 0.099033 0.102469 0.104026 0.104101 0.111559 0.115077 0.120853 0.125470 0.126886 0.128069 0.128484 0.131314 0.136211 0.137015 0.137623 0.146511 0.156229 0.162465 0.168122 0.172286 0.181606 0.183994 0.188312 0.198335 0.202894 0.204457 0.210747 0.214401 0.218277 0.220439 0.225679 0.228686 0.232066 0.241831 0.244611 0.247859 0.252939 0.253821 0.257423 0.260912 0.266301 0.269162 0.272847 0.276392 0.276849 0.282012 0.286468 0.289828 0.290736 0.297028 0.297989 0.299469 0.304254 0.312464 0.313051 0.318585 0.323138 0.324743 0.325369 0.337716 0.338040 0.343362 0.350008 0.350931 0.351921 0.352453 0.361228 0.362240 0.364512 0.365812 0.371963 0.375253 0.376479 0.376674 0.383051 0.385310 0.388268 0.388750 0.389005 0.392661 0.401430 0.402550 0.404734 0.407311 0.413823 0.416657 0.417142 0.420279 0.423775 0.427946 0.429322 0.429653 0.437027 0.440458 0.443094 0.444457 0.448501 0.449283 0.449574 0.450718 0.456434 0.460194 0.472417 0.483329 0.484126 0.489875 0.494469 0.497079 0.523860 0.533173 0.536284 0.544158 0.550654 0.555598 0.560419 0.571044 0.575756 0.581616 0.581996 0.586418 0.587914 0.597492 0.609985 0.610082 0.613681 0.624089 0.626174 0.642002 0.642071 0.655384 0.659486 0.660011 0.669154 0.680234 0.685404 0.700809 0.716274 0.718312 0.720052 0.727071 0.735405 0.737515 0.754526 0.755060 0.779704 0.806462 0.824111 0.828766 0.852642 0.875020 0.882402 0.899107 0.902535 0.903210 0.906669 0.927386 0.931012 0.945644 0.948495 0.956073 0.965586 0.965872 0.975708 0.982006 1.005506 1.011249 1.018906 1.022221 1.028226 1.040791 1.048844 1.077137 1.081349 1.108623 1.113653 1.123816 1.133159 1.134200 1.148752 1.161223 1.167458 1.180453 1.198392 1.200551 1.221941 1.232190 1.256768 1.281925 1.287150 1.290672 1.314755 1.316052 1.392752 1.396492 1.431334 1.433766 1.476710 1.479086 1.480255 1.491879 1.509236 1.526009 1.530864 1.607713 22.256448 22.278261 22.278657 22.454238 22.454592 22.503328 22.521872 22.522156 22.549025 22.549093 22.573109 22.597070 22.601581 22.603088 22.638177 22.652468 22.653177 22.680472 22.685099 22.687551 22.713523 22.742892 22.744836 22.773773 22.774901 22.781816 31.405123 31.466157 31.494892 31.527640 31.533822 31.591301</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.323968376102D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7847.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 05:22:47 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="364">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
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                  </module>
               </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="54">N N N N N N C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.109903 -0.109956 -0.360981 -0.361059 -0.012264 -0.012284 0.187314 0.187224 0.060453 0.060607 -0.310136 -0.310011 -0.247984 -0.247959 0.426578 0.426735 -0.314426 -0.314492 -0.315093 -0.315093 -0.405879 -0.405946 -0.405515 -0.405379 -0.202974 -0.202977 -0.227177 -0.227183 -0.232819 -0.232867 -0.241924 -0.241949 0.277358 0.277335 0.236741 0.236738 0.295083 0.295056 0.225092 0.225065 0.222866 0.222846 0.241795 0.241795 0.252683 0.252628 0.266147 0.266110 0.230471 0.230458 0.230813 0.230826 0.233701 0.233710</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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               <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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">N N N N N N C C C C C C C 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 H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.152796 -0.152792 -0.380959 -0.380952 0.001536 0.001688 0.167658 0.167692 0.100508 0.100250 -0.317609 -0.317697 -0.250063 -0.250215 0.491660 0.491401 -0.316975 -0.315967 -0.297073 -0.296638 -0.396409 -0.396221 -0.382122 -0.382410 -0.198544 -0.199528 -0.232693 -0.232734 -0.233482 -0.233235 -0.242810 -0.242800 0.307395 0.307450 0.231668 0.231703 0.303976 0.303940 0.213596 0.213245 0.211299 0.211001 0.227076 0.227012 0.223537 0.223731 0.237846 0.238165 0.227486 0.227510 0.225964 0.225961 0.230369 0.230400</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">9.73359060e-03 -5.84926950e-01 -2.35859757e-01</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">
                  <list cmlx:templateRef="multipole">
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                  <scalar units="unit:dalton">396.3183999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266245</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-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">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H22N6)]</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">#pfreq=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">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.71043"
                        y3="2.69621"
                        z3="1.02548"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.65476"
                        y3="2.68674"
                        z3="1.08219"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.76509"
                        y3="1.84829"
                        z3="0.59279"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.72591"
                        y3="1.80733"
                        z3="0.82743"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.74805"
                        y3="0.97069"
                        z3="0.22128"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.72623"
                        y3="0.93057"
                        z3="0.5027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73086"
                        y3="0.39415"
                        z3="0.10618"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71938"
                        y3="0.38453"
                        z3="0.16538"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38781"
                        y3="1.60436"
                        z3="0.5603"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.35315"
                        y3="1.58542"
                        z3="0.67377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41508"
                        y3="-0.76061"
                        z3="-0.38562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4263"
                        y3="-0.77932"
                        z3="-0.26951"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.69421"
                        y3="-1.8855"
                        z3="-0.80492"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.72737"
                        y3="-1.89509"
                        z3="-0.74634"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-8.59216"
                        y3="0.1026"
                        z3="-0.31085"/>
                  <atom elementType="C"
                        id="a16"
                        x3="8.59271"
                        y3="0.03195"
                        z3="0.32973"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.42065"
                        y3="0.91337"
                        z3="0.03572"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.40083"
                        y3="0.83459"
                        z3="0.62091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.00515"
                        y3="1.39756"
                        z3="0.32621"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.97482"
                        y3="1.33629"
                        z3="0.72638"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-9.89096"
                        y3="0.67917"
                        z3="-0.18166"/>
                  <atom elementType="C"
                        id="a22"
                        x3="9.87706"
                        y3="0.57261"
                        z3="0.63678"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.50314"
                        y3="-1.24582"
                        z3="-0.77318"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.53853"
                        y3="-1.27224"
                        z3="-0.24999"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.09771"
                        y3="0.53291"
                        z3="-0.04027"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.08644"
                        y3="0.47638"
                        z3="0.40936"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-11.0519"
                        y3="-0.05435"
                        z3="-0.5002"/>
                  <atom elementType="C"
                        id="a28"
                        x3="11.05739"
                        y3="-0.15406"
                        z3="0.38005"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.66288"
                        y3="-1.97789"
                        z3="-1.09054"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.71775"
                        y3="-1.99718"
                        z3="-0.5066"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-10.94482"
                        y3="-1.38862"
                        z3="-0.95714"/>
                  <atom elementType="C"
                        id="a32"
                        x3="10.98485"
                        y3="-1.44477"
                        z3="-0.19377"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.50527"
                        y3="-0.73777"
                        z3="-0.42257"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.51616"
                        y3="-0.76993"
                        z3="-0.21925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.23083"
                        y3="-2.76381"
                        z3="-1.18029"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.28122"
                        y3="-2.78078"
                        z3="-1.07668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.98922"
                        y3="2.79398"
                        z3="0.94876"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.93197"
                        y3="2.74303"
                        z3="1.21894"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.63844"
                        y3="1.93201"
                        z3="0.39228"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.59413"
                        y3="1.82722"
                        z3="1.05634"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.24319"
                        y3="2.41602"
                        z3="0.69368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.19151"
                        y3="2.33483"
                        z3="1.15639"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.98084"
                        y3="1.71376"
                        z3="0.17288"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.94037"
                        y3="1.57376"
                        z3="1.08165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.52289"
                        y3="-1.72278"
                        z3="-0.8823"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.5704"
                        y3="-1.71908"
                        z3="-0.50176"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.81569"
                        y3="-0.46733"
                        z3="-0.39165"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.82676"
                        y3="-0.50012"
                        z3="-0.01793"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-12.03799"
                        y3="0.41115"
                        z3="-0.39272"/>
                  <atom elementType="H"
                        id="a50"
                        x3="12.03159"
                        y3="0.28328"
                        z3="0.62551"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.5731"
                        y3="-3.01166"
                        z3="-1.44314"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.65469"
                        y3="-2.9965"
                        z3="-0.95215"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-11.84443"
                        y3="-1.96234"
                        z3="-1.20557"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.89948"
                        y3="-2.01301"
                        z3="-0.39546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <formula concise="C26H22N6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3183999999997</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/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/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-6885.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=000266245-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">000266245</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">14 14 14 14 14 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">14.0030740 14.0030740 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 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 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="54">2 2 2 2 2 2 0 0 0 0 0 0 0 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 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">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 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">0.000160 0.000043 0.104845 0.023570</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">-7.234331e-06</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">2480.4075139643</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">110</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H22N6</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="N"
                                 id="a1"
                                 x3="0.682419"
                                 y3="-2.657387"
                                 z3="-0.001558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.683955"
                                 y3="-2.655794"
                                 z3="0.006232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.748367"
                                 y3="-1.730346"
                                 z3="-0.017782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.747658"
                                 y3="-1.723662"
                                 z3="0.020705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.740984"
                                 y3="-0.787511"
                                 z3="-0.004202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.738682"
                                 y3="-0.778947"
                                 z3="0.007155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7279"
                                 y3="-0.178896"
                                 z3="-0.005281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.723558"
                                 y3="-0.177225"
                                 z3="0.00187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3723"
                                 y3="-1.477805"
                                 z3="-0.006758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.371028"
                                 y3="-1.474528"
                                 z3="0.008502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.425356"
                                 y3="1.068906"
                                 z3="-0.011749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.418416"
                                 y3="1.072006"
                                 z3="0.002322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.716132"
                                 y3="2.276314"
                                 z3="-0.011681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.706665"
                                 y3="2.277898"
                                 z3="-0.004102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="8.598062"
                                 y3="0.16694"
                                 z3="-0.006506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-8.598888"
                                 y3="0.168936"
                                 z3="0.005645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.417676"
                                 y3="-0.70268"
                                 z3="-0.025273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.415482"
                                 y3="-0.696435"
                                 z3="0.022168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.994984"
                                 y3="-1.235596"
                                 z3="-0.019702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.993101"
                                 y3="-1.225998"
                                 z3="0.020967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="9.893403"
                                 y3="-0.429638"
                                 z3="-0.053229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-9.89159"
                                 y3="-0.433923"
                                 z3="0.045834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.520991"
                                 y3="1.591632"
                                 z3="0.058457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.528381"
                                 y3="1.594379"
                                 z3="-0.049669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.096998"
                                 y3="-0.307756"
                                 z3="-0.002345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.095575"
                                 y3="-0.298677"
                                 z3="0.004422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="11.062484"
                                 y3="0.35795"
                                 z3="-0.037304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-11.064438"
                                 y3="0.34802"
                                 z3="0.033678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.688841"
                                 y3="2.377453"
                                 z3="0.074906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.700115"
                                 y3="2.374658"
                                 z3="-0.062301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="10.967227"
                                 y3="1.767688"
                                 z3="0.026808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-10.97575"
                                 y3="1.75857"
                                 z3="-0.020467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.516251"
                                 y3="1.050358"
                                 z3="-0.015857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.509345"
                                 y3="1.055692"
                                 z3="0.006925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.262856"
                                 y3="3.225718"
                                 z3="-0.017233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.251351"
                                 y3="3.228499"
                                 z3="-0.003746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.962836"
                                 y3="-2.74285"
                                 z3="-0.028148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.964422"
                                 y3="-2.735675"
                                 z3="0.031791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.626072"
                                 y3="-1.783144"
                                 z3="-0.062229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.620888"
                                 y3="-1.777689"
                                 z3="0.053487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.223208"
                                 y3="-2.320117"
                                 z3="-0.045755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.221668"
                                 y3="-2.310511"
                                 z3="0.044245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.974097"
                                 y3="-1.522904"
                                 z3="-0.102485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-9.967417"
                                 y3="-1.527887"
                                 z3="0.08738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.543623"
                                 y3="2.085035"
                                 z3="0.098368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.553355"
                                 y3="2.092832"
                                 z3="-0.084335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.824307"
                                 y3="0.754341"
                                 z3="0.030362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.824068"
                                 y3="0.763915"
                                 z3="-0.022944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="12.045709"
                                 y3="-0.124252"
                                 z3="-0.074294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-12.045326"
                                 y3="-0.139208"
                                 z3="0.065776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.608168"
                                 y3="3.469239"
                                 z3="0.125664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-9.624508"
                                 y3="3.46717"
                                 z3="-0.10517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="11.873177"
                                 y3="2.383515"
                                 z3="0.039622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-11.884496"
                                 y3="2.370297"
                                 z3="-0.030542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H22N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5382574 0.0268137 0.0255425</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= 27966 NPrTT= 144654 LenC2= 16823 LenP2D= 50995.</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= 364 RedAO= T EigKep= 4.81D-04 NBF= 364</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364</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= 302 303 303 303 305 MxSgAt= 54 MxSgA2= 54.</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">-1330.14175417196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1329.78499426812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.356759903843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.38871356179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.603719293666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.39546496574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006751403958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.57075883923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175293873483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59657634985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025817510619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59881608815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002239738300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59968100830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000864920153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59981855145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137543151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59982825618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009704733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59994171849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113462304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59994952837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007809877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59994498140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004546960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59994987874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004897337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995005996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995006453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995006488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995006493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1330.59995006499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-1330.59995006</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">1.323968355856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.053356115810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.918380295925e+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">IVT=      421114 IEndB=      421114 NGot=   939524096 MDV=   939252483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939252483 LenY=   939119546</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">Fock matrices will be formed incrementally for  20 cycles.</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</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= 939523188 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 470000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 1.00D+04 9.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 1.42D+03 7.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 6.49D+00 2.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 2.41D-03 4.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">128 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 4.27D-07 4.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 5.66D-11 8.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 7.51D-15 6.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 803 with 165 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 662.38 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">1508.184 0.010 357.402 -2.002 0.133 121.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">2885.519 -0.039 826.018 -7.808 0.221 182.714</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">PT7329.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 05:53:34 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-14.07080 -14.07077 -14.04887 -14.04884 -14.02538 -14.02532 -9.98549 -9.98545 -9.94429 -9.94428 -9.94090 -9.94069 -9.92339 -9.92333 -9.91844 -9.91816 -9.91645 -9.91638 -9.91600 -9.91594 -9.91229 -9.91227 -9.91157 -9.91151 -9.91110 -9.91106 -9.91079 -9.91074 -9.91035 -9.91032 -9.91031 -9.91024 -0.96289 -0.95417 -0.92478 -0.82261 -0.79911 -0.78668 -0.78391 -0.78118 -0.73854 -0.72776 -0.71107 -0.70644 -0.69273 -0.68028 -0.67962 -0.67608 -0.66368 -0.61871 -0.60339 -0.59190 -0.58492 -0.56187 -0.55597 -0.55550 -0.54819 -0.54231 -0.51978 -0.51242 -0.49976 -0.49711 -0.49090 -0.48063 -0.47318 -0.45849 -0.45478 -0.45448 -0.42472 -0.42176 -0.41354 -0.41289 -0.41065 -0.40769 -0.40065 -0.39168 -0.38952 -0.38863 -0.38497 -0.37688 -0.37682 -0.37340 -0.37321 -0.35823 -0.33886 -0.33772 -0.33743 -0.33685 -0.33514 -0.32818 -0.31900 -0.31133 -0.31119 -0.30983 -0.30084 -0.30076 -0.28625 -0.27190 -0.27108 -0.25432 -0.24621 -0.24184 -0.24023 -0.23902 -0.23133 -0.23127 -0.21550 -0.19048 -0.19024 -0.16308</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.10423 -0.08847 -0.07396 -0.06862 -0.04211 -0.04202 -0.02586 -0.02553 0.00017 0.02268 0.02381 0.03076 0.05761 0.05794 0.08112 0.08962 0.09254 0.09350 0.09903 0.10247 0.10402 0.10410 0.11155 0.11507 0.12085 0.12546 0.12688 0.12807 0.12849 0.13131 0.13621 0.13702 0.13762 0.14651 0.15623 0.16246 0.16812 0.17227 0.18159 0.18399 0.18831 0.19834 0.20287 0.20445 0.21073 0.21440 0.21827 0.22042 0.22567 0.22868 0.23207 0.24180 0.24461 0.24784 0.25291 0.25381 0.25741 0.26092 0.26629 0.26914 0.27284 0.27638 0.27687 0.28204 0.28646 0.28982 0.29072 0.29704 0.29795 0.29946 0.30422 0.31245 0.31303 0.31857 0.32312 0.32472 0.32534 0.33770 0.33802 0.34337 0.35000 0.35093 0.35192 0.35245 0.36120 0.36223 0.36450 0.36578 0.37195 0.37525 0.37651 0.37670 0.38303 0.38531 0.38827 0.38875 0.38900 0.39267 0.40143 0.40255 0.40473 0.40732 0.41384 0.41665 0.41713 0.42027 0.42377 0.42794 0.42932 0.42965 0.43701 0.44045 0.44308 0.44442 0.44847 0.44927 0.44956 0.45070 0.45642 0.46018 0.47242 0.48333 0.48413 0.48986 0.49446 0.49708 0.52380 0.53317 0.53630 0.54416 0.55065 0.55559 0.56043 0.57103 0.57576 0.58160 0.58199 0.58641 0.58792 0.59748 0.60999 0.61006 0.61368 0.62410 0.62613 0.64199 0.64207 0.65539 0.65947 0.65999 0.66912 0.68025 0.68541 0.70081 0.71624 0.71832 0.72005 0.72707 0.73539 0.73752 0.75451 0.75507 0.77969 0.80646 0.82411 0.82876 0.85264 0.87499 0.88239 0.89910 0.90253 0.90319 0.90667 0.92740 0.93102 0.94565 0.94849 0.95607 0.96561 0.96590 0.97570 0.98198 1.00547 1.01126 1.01888 1.02222 1.02825 1.04077 1.04883 1.07713 1.08131 1.10862 1.11365 1.12383 1.13316 1.13421 1.14870 1.16122 1.16746 1.18045 1.19836 1.20054 1.22195 1.23218 1.25676 1.28189 1.28712 1.29065 1.31474 1.31603 1.39275 1.39654 1.43129 1.43372 1.47669 1.47906 1.48024 1.49189 1.50920 1.52597 1.53087 1.60768 22.25644 22.27826 22.27866 22.45424 22.45459 22.50332 22.52187 22.52216 22.54903 22.54910 22.57310 22.59706 22.60158 22.60309 22.63817 22.65247 22.65318 22.68047 22.68510 22.68755 22.71351 22.74289 22.74483 22.77377 22.77490 22.78181 31.40512 31.46616 31.49489 31.52764 31.53382 31.59130</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">N N N N N N C C C C C C C 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 H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.152705 -0.152739 -0.380896 -0.380965 0.001539 0.001673 0.167461 0.167528 0.100387 0.100291 -0.317447 -0.317542 -0.250075 -0.250161 0.491725 0.491367 -0.316982 -0.315954 -0.297072 -0.296622 -0.396485 -0.396201 -0.382137 -0.382406 -0.198586 -0.199553 -0.232632 -0.232718 -0.233544 -0.233267 -0.242810 -0.242816 0.307333 0.307396 0.231684 0.231697 0.303980 0.303941 0.213610 0.213262 0.211298 0.210996 0.227106 0.227020 0.223539 0.223721 0.237874 0.238179 0.227468 0.227518 0.225990 0.225972 0.230363 0.230395</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">N N N N N N C C C C C C C 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="32">-0.152705 -0.152739 -0.076916 -0.077024 0.001539 0.001673 0.167461 0.167528 0.100387 0.100291 -0.010114 -0.010146 -0.018390 -0.018464 0.491725 0.491367 -0.103372 -0.102692 -0.085774 -0.085626 -0.169379 -0.169181 -0.158597 -0.158685 0.039288 0.038626 -0.005164 -0.005200 -0.007553 -0.007295 -0.012447 -0.012421</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">-3.16254952e-03 6.30955010e-01 -3.54357883e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50818404e+03 9.73073015e-03 3.57401702e+02 -2.00167810e+00 1.33340079e-01 1.21551253e+02</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">-4.8283 -2.2218 -0.0019 0.0012 0.0021 1.3809 8.2618 15.9638 19.0007</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">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|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="156">8.0222 15.9633 18.9989 25.1985 27.9185 33.8508 54.2907 75.0665 91.9218 106.5852 117.7650 123.1216 130.6084 134.6772 151.1526 179.8355 198.1176 200.7239 222.3697 235.2962 256.4942 310.2336 314.9410 330.5009 338.2917 338.9617 377.8755 380.3908 381.9216 403.4543 403.5167 423.3177 425.8005 456.7972 476.2915 497.8508 511.1721 511.2220 523.9270 579.8791 594.3218 609.7898 615.2498 616.1364 618.2596 645.1973 652.6111 659.7706 693.2756 693.3092 716.7702 728.6926 732.7509 766.1312 766.1791 779.7475 783.1411 793.3324 825.1108 837.1859 839.1338 841.5921 841.6700 869.2448 869.3340 906.6042 906.6525 915.5728 921.3037 921.3875 975.7337 975.7496 979.2855 979.4596 986.4784 986.5282 996.2912 996.3301 1006.9690 1020.2543 1025.3410 1025.4445 1029.3137 1062.4074 1069.1767 1082.0765 1082.9550 1096.4957 1135.9637 1162.2307 1172.2230 1172.6154 1175.7436 1187.1259 1190.1966 1191.0646 1195.4554 1224.6558 1236.3385 1237.5824 1251.5666 1263.1978 1264.8010 1272.1862 1292.2007 1293.3368 1310.8168 1317.3277 1325.3595 1341.1230 1345.8691 1375.0735 1386.8380 1387.3003 1411.6247 1429.0316 1439.9323 1440.4205 1479.9816 1480.0354 1485.4200 1507.3397 1527.4483 1529.9601 1537.8528 1539.4637 1563.2076 1579.5272 1579.6736 1606.5034 1606.5563 1616.2629 1627.4374 1628.3646 2984.8213 2984.9402 3081.9396 3082.3923 3117.8078 3117.9552 3124.7532 3124.9166 3129.3775 3129.6377 3132.4559 3139.0596 3139.0859 3149.0903 3149.1542 3153.1491 3165.6812 3165.7500 3183.2949 3186.5402 3348.2961 3348.5590</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">6.2144 6.4029 3.8311 3.9294 5.2422 5.8273 6.2073 4.9120 5.6004 4.4200 5.2657 4.1689 6.6686 2.6442 2.8569 5.4955 3.5105 6.7660 3.9076 5.5824 5.6339 2.8700 2.9466 5.3127 4.1122 4.2454 9.3024 5.2072 7.1415 2.7857 2.7859 3.5285 6.1312 4.6360 5.3146 6.5832 2.8692 2.8731 6.9891 5.1978 6.5459 4.8672 6.3386 6.3800 3.5345 7.2631 4.0296 6.4775 1.6882 1.6885 4.9153 1.2888 1.3071 1.7388 1.7376 7.5303 5.7680 1.3229 6.2105 4.5543 4.5107 1.3061 1.3055 1.5645 1.5645 1.6212 1.6213 1.3745 1.5450 1.5449 1.3688 1.3666 1.1673 1.1692 6.1249 6.1259 1.2998 1.2987 1.3447 1.3121 2.1975 2.1908 2.9426 4.7098 5.4391 1.6494 1.7304 4.0466 3.0213 2.6087 1.0851 1.0821 1.1644 1.8689 1.1649 1.1837 1.9615 2.9845 1.6661 1.5861 1.8079 1.7658 1.7869 3.5664 1.6832 1.8142 1.5602 1.6248 1.7373 1.4397 1.6433 5.6134 6.2991 6.2101 2.0775 3.0061 2.3841 2.3404 2.2099 2.2704 2.7395 6.7508 2.6005 2.1801 4.4968 5.7691 5.2184 5.4422 5.4349 5.7997 5.8005 6.0832 5.0884 5.0490 1.0876 1.0876 1.0893 1.0894 1.0871 1.0870 1.0870 1.0869 1.0885 1.0885 1.0872 1.0912 1.0912 1.0959 1.0959 1.0941 1.1015 1.1015 1.0942 1.0966 1.0732 1.0731</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0002 0.0010 0.0008 0.0015 0.0024 0.0039 0.0108 0.0163 0.0279 0.0296 0.0430 0.0372 0.0670 0.0283 0.0385 0.1047 0.0812 0.1606 0.1138 0.1821 0.2184 0.1627 0.1722 0.3419 0.2773 0.2874 0.7826 0.4439 0.6137 0.2672 0.2673 0.3725 0.6549 0.5700 0.7103 0.9614 0.4417 0.4424 1.1303 1.0298 1.3623 1.0663 1.4137 1.4270 0.7960 1.7814 1.0112 1.6613 0.4781 0.4782 1.4879 0.4032 0.4135 0.6013 0.6010 2.6975 2.0843 0.4905 2.4912 1.8807 1.8714 0.5451 0.5449 0.6965 0.6966 0.7851 0.7852 0.6789 0.7727 0.7727 0.7678 0.7666 0.6595 0.6609 3.5117 3.5127 0.7602 0.7596 0.8034 0.8047 1.3612 1.3573 1.8369 3.1321 3.6633 1.1379 1.1957 2.8665 2.2970 2.0761 0.8785 0.8767 0.9484 1.5518 0.9722 0.9894 1.6516 2.6372 1.5005 1.4313 1.6685 1.6601 1.6842 3.4008 1.6560 1.7880 1.5794 1.6613 1.7980 1.5257 1.7538 6.2536 7.1380 7.0419 2.4391 3.6169 2.9124 2.8610 2.8519 2.9303 3.5614 9.0371 3.5748 3.0066 6.2659 8.0555 7.5131 7.9998 7.9906 8.8191 8.8208 9.3628 7.9403 7.8878 5.7087 5.7093 6.0962 6.0982 6.2259 6.2261 6.2532 6.2536 6.2805 6.2816 6.2852 6.3349 6.3352 6.4032 6.4034 6.4093 6.5036 6.5038 6.5327 6.5602 7.0886 7.0892</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="156">0.0078 0.0061 0.0000 0.5560 0.0000 0.1869 0.1506 0.0000 0.2228 1.1629 7.6906 0.0064 0.0456 0.0123 24.9519 1.3586 0.0271 22.3114 1.2457 1.5655 4.4372 0.0039 10.8744 8.7273 0.0236 3.5494 0.0042 0.0054 0.1307 0.0036 0.0022 1.5532 0.1763 0.0021 89.9587 2.1042 20.5186 0.0693 1.2419 1.8264 2.4513 69.9012 2.5161 0.0022 6.4638 0.1522 0.0042 1.8055 1.8492 93.5727 0.0569 0.0933 130.6178 0.6500 137.4942 86.3141 0.0073 91.5688 0.0592 0.0073 0.2193 0.0009 0.0013 0.0675 0.2234 8.3816 4.5565 0.0012 0.3069 0.0969 4.4452 2.2921 77.4724 73.2291 0.2319 1.0086 21.1693 2.5099 15.5674 0.0323 4.4061 11.5414 13.1763 15.7799 10.7511 15.2717 9.2793 0.1780 740.2580 125.2845 0.0670 9.6969 0.3263 0.4267 7.6957 0.2610 0.0802 1.9055 3.7653 39.1846 556.4917 351.8896 1.7847 22.2508 1.1457 21.8198 246.0227 6.9331 174.7506 8.0836 39.9965 0.1144 1.1377 4.3154 272.4129 25.3006 12.3534 11.2165 7.1382 84.4552 0.0687 793.4703 6.3920 1476.3762 137.5724 6.4455 0.1920 1.9554 0.7589 5.6447 7.0283 13.2606 0.0145 1.0918 15.9953 75.5240 18.8779 19.1265 10.1144 10.2637 26.4874 17.1374 12.9123 13.9827 19.0010 4.6579 10.2265 39.9953 41.6040 15.7635 112.5671 17.0076 26.8370 19.0440 6.2442 13.0840</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="54">7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6038</scalar>
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                        id="a31"
                        x3="-10.944822"
                        y3="-1.388623"
                        z3="-0.957138"/>
                  <atom elementType="C"
                        id="a32"
                        x3="10.984853"
                        y3="-1.444769"
                        z3="-0.193766"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.505272"
                        y3="-0.737774"
                        z3="-0.422565"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.516161"
                        y3="-0.769932"
                        z3="-0.219253"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.230829"
                        y3="-2.763813"
                        z3="-1.180294"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.281223"
                        y3="-2.780776"
                        z3="-1.076681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.989218"
                        y3="2.793978"
                        z3="0.948764"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.931968"
                        y3="2.743027"
                        z3="1.218942"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.638444"
                        y3="1.932006"
                        z3="0.392283"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.594128"
                        y3="1.82722"
                        z3="1.056341"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.243187"
                        y3="2.416024"
                        z3="0.693676"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.191512"
                        y3="2.334827"
                        z3="1.156387"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.980836"
                        y3="1.713764"
                        z3="0.172882"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.940374"
                        y3="1.573764"
                        z3="1.08165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.522888"
                        y3="-1.722784"
                        z3="-0.882298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.5704"
                        y3="-1.71908"
                        z3="-0.501761"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.815695"
                        y3="-0.467326"
                        z3="-0.39165"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.826763"
                        y3="-0.50012"
                        z3="-0.017933"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-12.037993"
                        y3="0.411151"
                        z3="-0.392718"/>
                  <atom elementType="H"
                        id="a50"
                        x3="12.031587"
                        y3="0.283275"
                        z3="0.625505"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-9.573097"
                        y3="-3.011664"
                        z3="-1.443141"/>
                  <atom elementType="H"
                        id="a52"
                        x3="9.654691"
                        y3="-2.996498"
                        z3="-0.952149"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-11.844426"
                        y3="-1.962335"
                        z3="-1.205572"/>
                  <atom elementType="H"
                        id="a54"
                        x3="11.899484"
                        y3="-2.013011"
                        z3="-0.395463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3183999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H22N6/c1-3-11-21(12-4-1)15-9-19-27-29-25-23-17-7-8-18-24(23)26(32-31-25)30-28-20-10-16-22-13-5-2-6-14-22/h1-20,29-30H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,13,14,25,26,21,23,22,24,17,18,11,12,19,20,15,16,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:54N2N2NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;s1s3s7;s2s4s8;s7;s8;s11;s12s13;;;s15;s16;s5;s6;s15;s16;s15;s16;s17s19;s18s20;s21;s22;s23;s24;s27s29;s28s30;s11;s12;s13;s14;s3;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
