<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266247</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="-2.75461"
                        y3="-0.27344"
                        z3="0.42871"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.75478"
                        y3="-0.27206"
                        z3="-0.42914"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.65607"
                        y3="-1.24649"
                        z3="0.05349"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.65641"
                        y3="-1.24624"
                        z3="-0.05613"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.60751"
                        y3="0.48531"
                        z3="-0.3550"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.60762"
                        y3="0.48491"
                        z3="0.35636"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.59101"
                        y3="0.29497"
                        z3="-2.25601"/>
                  <atom elementType="C"
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                        x3="6.59103"
                        y3="0.29036"
                        z3="2.25703"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.70748"
                        y3="1.20486"
                        z3="0.0851"/>
                  <atom elementType="C"
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                        x3="0.70736"
                        y3="1.20519"
                        z3="-0.08226"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.78863"
                        y3="1.05889"
                        z3="-1.19133"/>
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                        x3="5.7887"
                        y3="1.05668"
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                        y3="-0.67375"
                        z3="-1.6472"/>
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                        x3="-1.39343"
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                        z3="0.19417"/>
                  <atom elementType="C"
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                        x3="1.39302"
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                        z3="-0.1886"/>
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                        x3="-4.85982"
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                        x3="-9.66688"
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                        z3="-0.50534"/>
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                        x3="9.66714"
                        y3="-1.10408"
                        z3="0.50349"/>
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                        id="a31"
                        x3="-9.39283"
                        y3="-2.47534"
                        z3="-0.50691"/>
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                        x3="9.39308"
                        y3="-2.47582"
                        z3="0.50176"/>
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                        x3="-5.89281"
                        y3="-0.22787"
                        z3="-2.94284"/>
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                        x3="-7.1319"
                        y3="1.02273"
                        z3="-2.89708"/>
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                        x3="5.8928"
                        y3="-0.23408"
                        z3="2.9426"/>
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                        z3="-1.67522"/>
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                        id="a38"
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                        z3="-0.46227"/>
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                        y3="1.54237"
                        z3="0.46613"/>
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                        x3="5.22716"
                        y3="1.88441"
                        z3="1.67978"/>
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                        x3="-2.4760"
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                        z3="0.34749"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.47558"
                        y3="2.44599"
                        z3="-0.34196"/>
                  <atom elementType="H"
                        id="a43"
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                        z3="-0.02128"/>
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                        z3="0.01973"/>
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                        id="a45"
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                        y3="-2.42496"
                        z3="-2.09497"/>
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                        z3="2.08952"/>
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                        z3="-1.06946"/>
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                        z3="1.07215"/>
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                        z3="0.18915"/>
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                        id="a50"
                        x3="1.22464"
                        y3="4.58726"
                        z3="-0.17888"/>
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                        id="a51"
                        x3="-2.99844"
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                        z3="0.58054"/>
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                        id="a52"
                        x3="2.9987"
                        y3="-1.27167"
                        z3="-0.58328"/>
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                        id="a53"
                        x3="-7.99184"
                        y3="-4.01292"
                        z3="-1.08499"/>
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                        id="a54"
                        x3="7.99201"
                        y3="-4.01476"
                        z3="1.0760"/>
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                        id="a55"
                        x3="-10.59025"
                        y3="-0.73483"
                        z3="-0.06128"/>
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                        id="a56"
                        x3="10.59057"
                        y3="-0.73426"
                        z3="0.06043"/>
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                        id="a57"
                        x3="-10.1003"
                        y3="-3.17366"
                        z3="-0.06532"/>
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                        id="a58"
                        x3="10.10061"
                        y3="-3.17309"
                        z3="0.05862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H26N6"/>
               <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/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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-501.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=000266247.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000266247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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="61">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 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 2 2 2 3 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 15 51 6 16 52 4 15 16 19 20 11 13 33 34 12 14 35 36 10 15 17 16 18 19 37 38 20 39 40 21 23 22 24 25 41 26 42 43 44 27 45 28 46 29 47 30 48 26 49 50 31 53 32 54 31 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3847 1.4359 1.0404 1.3847 1.436 1.0404 1.317 1.3569 1.3569 1.3017 1.3017 1.5365 1.5051 1.1102 1.1105 1.5365 1.5051 1.1102 1.1105 1.4247 1.4501 1.4227 1.4502 1.4227 1.5054 1.1119 1.1115 1.5054 1.1115 1.1119 1.403 1.4039 1.403 1.4039 1.3772 1.0934 1.3772 1.0934 1.0992 1.0992 1.3977 1.0882 1.3977 1.0882 1.3969 1.0878 1.3969 1.0878 1.4186 1.0897 1.0897 1.3981 1.0891 1.3981 1.0891 1.3988 1.0889 1.3989 1.0889 1.0877 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">5 5 15 6 6 16 4 3 1 2 11 11 11 13 13 33 12 12 12 14 14 35 10 10 15 9 9 16 7 7 7 19 19 37 8 8 8 20 20 39 7 7 21 8 8 22 1 1 3 2 2 4 9 9 25 10 10 26 5 5 11 6 6 12 13 13 27 14 14 28 13 13 29 14 14 30 17 17 26 18 18 25 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="100">1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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="100">15 51 51 16 52 52 15 16 19 20 13 33 34 33 34 34 14 35 36 35 36 36 15 17 17 16 18 18 19 37 38 37 38 38 20 39 40 39 40 40 21 23 23 22 24 24 3 9 9 4 10 10 25 41 41 26 42 42 11 43 43 12 44 44 27 45 45 28 46 46 29 47 47 30 48 48 26 49 49 25 50 50 31 53 53 32 54 54 31 55 55 32 56 56 29 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">114.6759 117.7043 112.3131 114.6782 117.7018 112.3121 121.4368 121.4374 119.0505 119.0509 112.2707 109.5355 109.18 110.8382 109.8081 104.9402 112.2704 109.5358 109.1799 110.8382 109.8084 104.9402 116.8183 119.1842 123.9944 116.8172 119.1824 123.9973 111.338 109.436 110.4312 111.0675 108.6305 105.7928 111.3379 110.431 109.436 108.6306 111.0676 105.7929 120.338 120.1311 119.5308 120.3379 120.1312 119.5309 114.0516 124.0087 121.7091 114.0487 124.012 121.7086 120.3927 119.1224 120.4849 120.3928 119.1236 120.4835 117.7526 127.2113 115.0354 117.7528 127.2113 115.0353 120.1124 120.1289 119.758 120.1123 120.129 119.758 120.117 120.0194 119.8636 120.117 120.0194 119.8636 120.4027 120.5224 119.0747 120.4031 120.5223 119.0745 120.2447 119.8048 119.9504 120.2447 119.8048 119.9504 120.2407 119.8471 119.9122 120.2407 119.8472 119.9121 119.7543 120.1349 120.1108 119.7543 120.1349 120.1107</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">15 51 5 5 51 51 16 52 6 6 52 52 15 4 4 3 3 1 1 2 2 13 13 13 33 33 33 34 34 34 11 11 33 33 34 34 14 14 14 35 35 35 36 36 36 12 12 35 35 36 36 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 7 7 37 37 38 38 8 8 39 39 40 40 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 41 41 10 10 42 42 13 13 45 45 14 14 46 46 13 13 47 47 14 14 48 48 17 17 49 49 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 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="143">5 5 15 15 15 15 6 6 16 16 16 16 4 15 15 16 16 19 19 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 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="143">19 19 3 9 3 9 20 20 4 10 4 10 16 1 9 2 10 11 43 12 44 19 37 38 19 37 38 19 37 38 21 23 21 23 21 23 20 39 40 20 39 40 20 39 40 22 24 22 24 22 24 16 18 16 18 1 3 1 3 25 41 25 41 2 4 2 4 26 42 26 42 5 43 5 43 5 43 6 44 6 44 6 44 27 45 27 45 29 47 29 47 28 46 28 46 30 48 30 48 26 49 26 49 25 50 25 50 31 53 31 53 32 54 32 54 31 55 31 55 32 56 32 56 18 50 18 50 29 57 29 57 30 58 30 58 27 57 27 57 28 58 28 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">161.4954 26.0013 -134.0625 51.3853 3.8046 -170.7476 161.4946 26.0022 -134.0551 51.3939 3.8096 -170.7414 -3.3015 -172.5488 2.1432 -172.5497 2.1414 174.1811 -5.5021 174.1803 -5.5015 67.4353 -169.3973 -53.3299 -56.1512 67.0162 -176.9164 -170.5483 -47.3808 68.6865 -104.1533 75.7723 18.7018 -161.3727 134.1883 -45.8861 67.437 -53.3282 -169.3955 -56.1494 -176.9145 67.0181 -170.5465 68.6884 -47.379 -104.1472 75.7782 18.708 -161.3666 134.1946 -45.88 -1.2109 178.1756 178.1772 -2.4362 174.3113 0.1603 -5.0444 -179.1953 1.5956 -178.4932 -179.063 0.8482 174.3117 0.1621 -5.0423 -179.1919 1.596 -178.4907 -179.0644 0.849 128.2985 -51.98 6.0687 -174.2097 -109.8853 69.8362 128.2931 -51.9867 -109.8909 69.8293 6.0634 -174.2164 179.9255 -0.3717 -0.0005 179.7023 -179.8783 0.1951 0.0479 -179.8787 179.9252 -0.3722 -0.0006 179.702 -179.878 0.1953 0.048 -179.8788 0.1244 -179.9957 -179.7856 0.0943 0.124 -179.9945 -179.7881 0.0934 -0.0694 179.8706 -179.7733 0.1667 -0.0693 179.8706 -179.773 0.1669 -0.0258 -179.9698 179.9009 -0.043 -0.0258 -179.9698 179.901 -0.043 -1.0052 179.1116 179.1132 -0.77 0.0915 179.9994 -179.8484 0.0596 0.0914 179.9994 -179.8484 0.0596 -0.0439 -179.9518 179.9 -0.0079 -0.0438 -179.9519 179.9001 -0.0079</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 19060 LenP2D= 57349.</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= 372 RedAO= T EigKep= 5.73D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 16 out of a maximum of 314</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">2.60374 2.64694 1.95307 2.60374 2.64694 1.95307 2.58999 2.57761 2.57761 2.48632 2.48632 2.95927 2.87788 2.08938 2.09282 2.95927 2.87788 2.08938 2.09282 2.74325 2.74133 2.70273 2.74133 2.70273 2.84690 2.08840 2.09596 2.84690 2.09597 2.08840 2.68124 2.68352 2.68124 2.68352 2.64521 2.06205 2.64521 2.06205 2.09352 2.09352 2.67236 2.07348 2.67236 2.07348 2.66968 2.07453 2.66969 2.07452 2.68976 2.07070 2.07070 2.67156 2.07118 2.67156 2.07118 2.67375 2.07130 2.67376 2.07130 2.07065 2.07065 2.19958 2.11686 1.96675 2.19959 2.11685 1.96674 2.10079 2.10079 2.05097 2.05096 1.97931 1.89303 1.87631 1.92334 1.91789 1.87021 1.97929 1.89304 1.87632 1.92334 1.91791 1.87021 2.03464 2.07844 2.17010 2.03464 2.07844 2.17011 1.97708 1.90834 1.88968 1.89837 1.91015 1.87774 1.97710 1.88967 1.90836 1.91014 1.89838 1.87773 2.11299 2.10490 2.06506 2.11297 2.10492 2.06506 1.92199 2.21345 2.14775 1.92198 2.21345 2.14775 2.10247 2.06158 2.11914 2.10247 2.06157 2.11914 2.09909 2.13067 2.05339 2.09911 2.13066 2.05337 2.11121 2.08237 2.08959 2.11121 2.08237 2.08959 2.11103 2.08452 2.08760 2.11103 2.08450 2.08762 2.10227 2.08838 2.09254 2.10227 2.08838 2.09254 2.09664 2.09170 2.09484 2.09664 2.09170 2.09484 2.09700 2.09239 2.09378 2.09700 2.09239 2.09379 2.08543 2.09909 2.09865 2.08543 2.09909 2.09865 -3.14071 -0.00021 -3.14000 0.00038 0.00260 -3.14021 -3.14046 -0.00038 -3.14043 -0.00019 0.00256 -3.14039 -0.00127 3.14081 0.00038 3.14089 0.00059 -3.13556 -0.00371 -3.13560 -0.00373 1.08281 -3.08015 -1.03913 -1.05984 1.06039 3.10141 -3.07664 -0.95641 1.08461 -1.78387 1.33363 0.34195 -2.82373 2.39899 -0.76669 1.08268 -1.03923 -3.08024 -1.05995 3.10132 1.06031 -3.07676 1.08451 -0.95650 -1.78379 1.33367 0.34202 -2.82371 2.39907 -0.76666 -0.00170 3.13996 3.13987 -0.00166 -3.13909 0.00113 0.00253 -3.14043 0.00101 -3.14066 -3.14061 0.00090 -3.13915 0.00093 0.00238 -3.14073 0.00103 -3.14062 -3.14049 0.00105 2.02378 -1.10850 -0.10204 3.04888 -2.14899 1.00192 2.02406 -1.10823 -2.14873 1.00216 -0.10179 3.04910 3.11631 -0.03183 -0.00173 3.13331 -3.11621 0.03474 0.00194 -3.13029 3.11623 -0.03189 -0.00176 3.13330 -3.11614 0.03479 0.00197 -3.13029 0.00028 -3.14140 -3.14123 0.00027 0.00026 -3.14143 -3.14127 0.00022 -0.00028 3.13795 -3.13530 0.00293 -0.00027 3.13796 -3.13530 0.00293 -0.00014 -3.13609 3.13208 -0.00387 -0.00014 -3.13610 3.13210 -0.00386 -0.00094 3.14075 3.14075 -0.00075 0.00212 3.13868 -3.13611 0.00045 0.00212 3.13868 -3.13610 0.00046 -0.00191 -3.13847 3.13404 -0.00253 -0.00192 -3.13848 3.13403 -0.00253</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000011 0.000002 0.003789 0.000947</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">-1.208217e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 1 2 2 2 3 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">5 15 51 6 16 52 4 15 16 19 20 11 13 33 34 12 14 35 36 10 15 17 16 18 19 37 38 20 39 40 21 23 22 24 25 41 26 42 43 44 27 45 28 46 29 47 30 48 26 49 50 31 53 32 54 31 55 32 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3778 1.4007 1.0335 1.3778 1.4007 1.0335 1.3706 1.364 1.364 1.3157 1.3157 1.566 1.5229 1.1057 1.1075 1.566 1.5229 1.1057 1.1075 1.4517 1.4507 1.4302 1.4507 1.4302 1.5065 1.1051 1.1091 1.5065 1.1091 1.1051 1.4189 1.4201 1.4189 1.4201 1.3998 1.0912 1.3998 1.0912 1.1078 1.1078 1.4142 1.0972 1.4142 1.0972 1.4127 1.0978 1.4127 1.0978 1.4234 1.0958 1.0958 1.4137 1.096 1.4137 1.096 1.4149 1.0961 1.4149 1.0961 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">5 5 15 6 6 16 4 3 1 2 11 11 11 13 13 33 12 12 12 14 14 35 10 10 15 9 9 16 7 7 7 19 19 37 8 8 8 20 20 39 7 7 21 8 8 22 1 1 3 2 2 4 9 9 25 10 10 26 5 5 11 6 6 12 13 13 27 14 14 28 13 13 29 14 14 30 17 17 26 18 18 25 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="100">1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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="100">15 51 51 16 52 52 15 16 19 20 13 33 34 33 34 34 14 35 36 35 36 36 15 17 17 16 18 18 19 37 38 37 38 38 20 39 40 39 40 40 21 23 23 22 24 24 3 9 9 4 10 10 25 41 41 26 42 42 11 43 43 12 44 44 27 45 45 28 46 46 29 47 47 30 48 48 26 49 49 25 50 50 31 53 53 32 54 54 31 55 55 32 56 56 29 57 57 30 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">126.0275 121.2872 112.6853 126.0273 121.2872 112.6854 120.3667 120.3666 117.5114 117.5109 113.4061 108.4615 107.5052 110.1995 109.8881 107.1551 113.4045 108.4617 107.5054 110.1996 109.8891 107.1552 116.5761 119.0859 124.3379 116.5762 119.0862 124.3376 113.2786 109.3389 108.2704 108.7693 109.443 107.5875 113.2789 108.2695 109.3402 109.4424 108.7698 107.5868 121.065 120.6021 118.319 121.064 120.603 118.319 110.1208 126.8221 123.0571 110.1211 126.8217 123.0571 120.4629 118.1198 121.4173 120.4628 118.1198 121.4174 120.2688 122.0779 117.6509 120.2696 122.078 117.6501 120.9637 119.3107 119.7246 120.9636 119.3108 119.7246 120.9527 119.4348 119.6103 120.9528 119.4341 119.6109 120.4511 119.6548 119.8941 120.4511 119.6549 119.8941 120.1286 119.8454 120.0257 120.1287 119.8455 120.0255 120.1495 119.8845 119.9652 120.1493 119.8845 119.9655 119.4863 120.2691 120.2439 119.4864 120.2691 120.2439</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">15 51 5 5 51 51 16 52 6 6 52 52 15 4 4 3 3 1 1 2 2 13 13 13 33 33 33 34 34 34 11 11 33 33 34 34 14 14 14 35 35 35 36 36 36 12 12 35 35 36 36 15 15 17 17 10 10 17 17 10 10 15 15 9 9 18 18 9 9 16 16 7 7 37 37 38 38 8 8 39 39 40 40 7 7 23 23 7 7 21 21 8 8 24 24 8 8 22 22 9 9 41 41 10 10 42 42 13 13 45 45 14 14 46 46 13 13 47 47 14 14 48 48 17 17 49 49 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">5 5 15 15 15 15 6 6 16 16 16 16 4 15 15 16 16 19 19 20 20 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">19 19 3 9 3 9 20 20 4 10 4 10 16 1 9 2 10 11 43 12 44 19 37 38 19 37 38 19 37 38 21 23 21 23 21 23 20 39 40 20 39 40 20 39 40 22 24 22 24 22 24 16 18 16 18 1 3 1 3 25 41 25 41 2 4 2 4 26 42 26 42 5 43 5 43 5 43 6 44 6 44 6 44 27 45 27 45 29 47 29 47 28 46 28 46 30 48 30 48 26 49 26 49 25 50 25 50 31 53 31 53 32 54 32 54 31 55 31 55 32 56 32 56 18 50 18 50 29 57 29 57 30 58 30 58 27 57 27 57 28 58 28</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-2.754609"
                                 y3="-0.273441"
                                 z3="0.428709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.754779"
                                 y3="-0.272056"
                                 z3="-0.429141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.656067"
                                 y3="-1.246487"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.656405"
                                 y3="-1.246241"
                                 z3="-0.056129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.607509"
                                 y3="0.485314"
                                 z3="-0.355002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.607623"
                                 y3="0.484912"
                                 z3="0.356357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-6.591008"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.290356"
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                              </property>
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                           <atom elementType="C"
                                 id="a9"
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                           </atom>
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                                 y3="1.058886"
                                 z3="-1.191334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.788698"
                                 y3="1.056681"
                                 z3="1.194041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-7.568856"
                                 y3="-0.673745"
                                 z3="-1.647197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.676917"
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                              <property dictRef="g:atomicType">
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                                 x3="-1.358668"
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                                 x3="1.358805"
                                 y3="-0.08879"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.393428"
                                 y3="2.44646"
                                 z3="0.194172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.39302"
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                                 z3="-0.1886">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.859824"
                                 y3="0.141045"
                                 z3="-0.442211">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.859963"
                                 y3="0.140528"
                                 z3="0.442772">
                              <property dictRef="g:atomicType">
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                                 id="a21"
                                 x3="-7.29656"
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                                 id="a22"
                                 x3="7.296658"
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                                 id="a23"
                                 x3="-8.760688"
                                 y3="-0.204459"
                                 z3="-1.072599">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.760873"
                                 y3="-0.206277"
                                 z3="1.072743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.70232"
                                 y3="3.634397"
                                 z3="0.105831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a26"
                                 x3="0.701627"
                                 y3="3.634784"
                                 z3="-0.097637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.207272"
                                 y3="-2.945398"
                                 z3="-1.079811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.207446"
                                 y3="-2.947224"
                                 z3="1.073386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.666884"
                                 y3="-1.1036"
                                 z3="-0.505344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.667145"
                                 y3="-1.104075"
                                 z3="0.503487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.392826"
                                 y3="-2.47534"
                                 z3="-0.506905">
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                           <atom elementType="C"
                                 id="a32"
                                 x3="9.393082"
                                 y3="-2.475815"
                                 z3="0.501761">
                              <property dictRef="g:atomicType">
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                                 id="a33"
                                 x3="-5.892808"
                                 y3="-0.227866"
                                 z3="-2.94284">
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                           </atom>
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                                 id="a34"
                                 x3="-7.131901"
                                 y3="1.022732"
                                 z3="-2.897079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.892799"
                                 y3="-0.234083"
                                 z3="2.942602">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.131839"
                                 y3="1.016671"
                                 z3="2.899802">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.22713"
                                 y3="1.887734"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.473847"
                                 y3="1.542906"
                                 z3="-0.46227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.47396"
                                 y3="1.542371"
                                 z3="0.466126">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.227158"
                                 y3="1.884414"
                                 z3="1.67978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.475998"
                                 y3="2.444625"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.475584"
                                 y3="2.445994"
                                 z3="-0.341959">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 z3="-0.061282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.590573"
                                 y3="-0.734258"
                                 z3="0.060428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.100299"
                                 y3="-3.173659"
                                 z3="-0.065319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="10.100614"
                                 y3="-3.173088"
                                 z3="0.058621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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">0.3697616 0.0332019 0.0310539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.08117 -0.06223 -0.04421 -0.04372 -0.03765 -0.03758 -0.03189 -0.03130 -0.00650 0.03385 0.06818 0.06860 0.08968 0.09049 0.09608 0.09612 0.09815 0.10552 0.11093 0.11123 0.11354 0.11623 0.11965 0.12523 0.12603 0.13368 0.13446 0.13568 0.13712 0.13894 0.14103 0.14188 0.15067 0.15377 0.15466 0.15783 0.15968 0.16282 0.17140 0.17815 0.17925 0.18241 0.18308 0.19155 0.19164 0.19811 0.19860 0.20382 0.20501 0.20565 0.21436 0.22077 0.22253 0.23231 0.23482 0.24213 0.24246 0.24826 0.26129 0.26142 0.26556 0.26885 0.26896 0.28426 0.28541 0.28583 0.28837 0.29116 0.29626 0.29741 0.29939 0.30145 0.30374 0.30892 0.31404 0.31940 0.32400 0.32720 0.33152 0.33462 0.33807 0.34074 0.34280 0.35483 0.35902 0.35957 0.36755 0.36877 0.37176 0.37177 0.37323 0.37359 0.37372 0.37809 0.37964 0.37975 0.38779 0.38853 0.39361 0.39786 0.40542 0.40561 0.41046 0.41265 0.41352 0.41930 0.42153 0.42207 0.42610 0.43075 0.43213 0.43724 0.44242 0.44302 0.44524 0.45368 0.46384 0.46537 0.47265 0.47871 0.48264 0.49455 0.49552 0.49774 0.49865 0.50737 0.50913 0.51160 0.52015 0.52400 0.53236 0.54716 0.55257 0.55783 0.56308 0.56941 0.57750 0.59245 0.59555 0.59928 0.60429 0.61180 0.61712 0.61822 0.62949 0.63496 0.64382 0.64799 0.65604 0.65832 0.66190 0.66406 0.66672 0.68504 0.68718 0.71216 0.72188 0.72892 0.73678 0.73722 0.74119 0.75924 0.76266 0.76592 0.76936 0.77240 0.78205 0.80593 0.82478 0.85093 0.85439 0.87097 0.88161 0.89567 0.90435 0.91207 0.91652 0.91726 0.93000 0.93372 0.93685 0.94613 0.96626 0.96897 0.98363 0.98770 0.99709 1.00585 1.00891 1.03158 1.03201 1.03537 1.03719 1.04396 1.04574 1.09602 1.09649 1.11094 1.11347 1.12624 1.13216 1.14449 1.14712 1.14955 1.16617 1.16625 1.18817 1.18908 1.20602 1.23992 1.24117 1.24816 1.25196 1.26705 1.29110 1.30789 1.32043 1.35623 1.37268 1.37599 1.43702 1.46254 1.49431 1.49688 1.49809 1.51636 1.51864 1.57887 22.27730 22.30964 22.31032 22.47813 22.47878 22.50244 22.53601 22.53623 22.55813 22.55814 22.57086 22.60510 22.61555 22.61843 22.64369 22.65960 22.66037 22.67892 22.68011 22.68491 22.68492 22.69550 22.72865 22.79424 22.79446 22.79845 31.40643 31.47675 31.49122 31.51760 31.52149 31.60985</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="8.847116"
                                 y3="-0.690676"
                                 z3="0.652565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.711899"
                                 y3="3.559488"
                                 z3="0.012088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.711388"
                                 y3="3.559485"
                                 z3="-0.002491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.834722"
                                 y3="-2.568396"
                                 z3="-2.49974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.836203"
                                 y3="-2.572468"
                                 z3="2.49407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.47317"
                                 y3="-1.947968"
                                 z3="-0.796732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="9.473006"
                                 y3="-1.949693"
                                 z3="0.790334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.967776"
                                 y3="-2.894019"
                                 z3="-1.719487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.96839"
                                 y3="-2.897084"
                                 z3="1.71214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.382912"
                                 y3="1.22103"
                                 z3="-2.126841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.776778"
                                 y3="1.800754"
                                 z3="-1.182187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.384596"
                                 y3="1.217746"
                                 z3="2.128478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.777538"
                                 y3="1.798732"
                                 z3="1.183235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.717907"
                                 y3="2.09306"
                                 z3="0.136729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.781649"
                                 y3="0.888885"
                                 z3="0.918167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.78016"
                                 y3="0.890162"
                                 z3="-0.917433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.717261"
                                 y3="2.093185"
                                 z3="-0.133091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.512278"
                                 y3="2.334389"
                                 z3="0.028529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.511738"
                                 y3="2.334377"
                                 z3="-0.021238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.250026"
                                 y3="-0.992431"
                                 z3="0.036889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.249404"
                                 y3="-0.992438"
                                 z3="-0.037252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.33644"
                                 y3="-1.059032"
                                 z3="-2.968205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.338677"
                                 y3="-1.063568"
                                 z3="2.966426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.252135"
                                 y3="0.041487"
                                 z3="0.055787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.251422"
                                 y3="0.041122"
                                 z3="-0.058882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.257983"
                                 y3="4.50946"
                                 z3="0.018909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.257494"
                                 y3="4.509456"
                                 z3="-0.007568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.976046"
                                 y3="-1.452855"
                                 z3="0.024136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.975436"
                                 y3="-1.452855"
                                 z3="-0.023738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.438932"
                                 y3="-3.292617"
                                 z3="-3.220936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.441031"
                                 y3="-3.297738"
                                 z3="3.21455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.355482"
                                 y3="-2.189486"
                                 z3="-0.192913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.354649"
                                 y3="-2.190429"
                                 z3="0.185228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.453831"
                                 y3="-3.869623"
                                 z3="-1.831719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.454381"
                                 y3="-3.87295"
                                 z3="1.822355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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">0.3551101 0.0330979 0.0310107</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= 320 320 320 320 320 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 29890 NPrTT= 153378 LenC2= 18965 LenP2D= 57082.</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= 372 RedAO= T EigKep= 4.85D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 320 320 320 320 320 MxSgAt= 58 MxSgA2= 58.</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">-1332.53605521667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.64724694458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111191727900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.84430863198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197061687409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.17727054340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.667038088580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.89899593409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.721725390689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97225064098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073254706889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97343735006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001186709080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97362640464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189054581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365833233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031927683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97366756514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009232813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97364545947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022105665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365467002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009210543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365153681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003133210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365502561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003488799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365514552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365514646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365514675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.97365514673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1332.97365515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.327352668673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.426929219325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.102801286492e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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">-4.01580213e-04 8.09870090e-01 8.05500244e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025346427 -0.009625165 -0.011951322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025341632 -0.009651339 0.011926743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053910066 -0.004113247 0.007527523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053907718 -0.004084165 -0.007536000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006167592 0.009050926 0.005479173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006158138 0.009076586 -0.005457777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002827562 0.003848543 -0.014315219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823111 0.003815962 0.014320694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016485848 -0.007594402 0.002130108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016495471 -0.007586894 -0.002148785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003758481 0.010173668 -0.000464108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003755693 0.010174275 0.000486962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005825844 0.003981304 -0.008714445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005825405 0.003958250 0.008727015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003100158 -0.000407777 0.009530409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003100691 -0.000381700 -0.009528894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015664665 -0.007081606 0.003507666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015666336 -0.007079933 -0.003521141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006976997 0.011089830 -0.008019174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006975221 0.011073283 0.008044121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002724350 -0.002621480 -0.000897556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002722318 -0.002625464 0.000890493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127568 0.003229342 0.001205097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001127134 0.003234119 -0.001196875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003066005 0.012749738 0.001041581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068855 0.012748999 -0.001014421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875595 -0.011535543 0.000680355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001875080 -0.011533450 -0.000708802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009103257 0.004328256 0.004901162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009104268 0.004338570 -0.004889909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426952 -0.006766622 0.004108057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006426183 -0.006754879 -0.004123341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206295 0.000437856 0.003303204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003111 0.000433206 0.002584950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000206459 0.000446854 -0.003302190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001443 0.000439346 -0.002583767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179188 -0.005098577 0.004001117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307561 -0.001568726 -0.001669693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002308151 -0.001575491 0.001667569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180179 -0.005089572 -0.004012454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231215 -0.001434636 -0.001723817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227099 -0.001442232 0.001721985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003988231 -0.005136281 0.005984871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991217 -0.005124728 -0.005999553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793710 -0.001002218 -0.003074233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795539 -0.001008278 0.003071710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879934 0.006187936 -0.000760404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000879494 0.006186207 0.000775384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002813023 0.002976631 0.000661334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002813252 0.002978556 -0.000654125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003587410 0.002421660 0.002762242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590252 0.002425732 -0.002758309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693014 -0.004848642 0.000066386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000692829 -0.004848702 -0.000077596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004350917 0.001456889 0.001922667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351176 0.001461340 -0.001918549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003615163 -0.003553517 0.002100202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003615717 -0.003548598 -0.002108321</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053910066</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008564031</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">-1332.99943378411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945699772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023213605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945686527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945706553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945708164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945708508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945708544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945708551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99945708550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1332.99945709</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">1.326288965876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.389028869903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084438150666e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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="372">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">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 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 V V V V V V</array>
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         <module dictRef="cc:finalization" id="finalization">
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                  <scalar dataType="xsd:string">Sun Mar  4 05:48:01 2018</scalar>
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                  <module cmlx:templateRef="l601.mullik">
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3183999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266247</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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H26N6)]</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="-2.75342"
                        y3="-0.4436"
                        z3="0.02204"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.75283"
                        y3="-0.4436"
                        z3="-0.01996"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.68557"
                        y3="-1.37133"
                        z3="0.00582"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.68496"
                        y3="-1.37133"
                        z3="-0.00489"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.74909"
                        y3="0.5088"
                        z3="0.0291"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.74849"
                        y3="0.5088"
                        z3="-0.02633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-7.01872"
                        y3="0.99629"
                        z3="-1.25065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.01947"
                        y3="0.99425"
                        z3="1.25129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72608"
                        y3="1.10292"
                        z3="0.0092"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.72552"
                        y3="1.10292"
                        z3="-0.00406"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.13238"
                        y3="1.07336"
                        z3="0.03806"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.1318"
                        y3="1.07332"
                        z3="-0.03638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-7.7070"
                        y3="-0.35006"
                        z3="-1.43189"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.70777"
                        y3="-0.35246"
                        z3="1.42979"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.37508"
                        y3="-0.19445"
                        z3="0.01288"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.37449"
                        y3="-0.19446"
                        z3="-0.01005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4213"
                        y3="2.35279"
                        z3="0.01769"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.42076"
                        y3="2.35278"
                        z3="-0.01032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.99485"
                        y3="0.08562"
                        z3="0.03824"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.99424"
                        y3="0.08562"
                        z3="-0.03691"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.21188"
                        y3="-1.30707"
                        z3="-2.3550"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.21344"
                        y3="-1.31081"
                        z3="2.35194"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-8.8472"
                        y3="-0.68928"
                        z3="-0.65637"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.84712"
                        y3="-0.69068"
                        z3="0.65257"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.7119"
                        y3="3.55949"
                        z3="0.01209"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.71139"
                        y3="3.55949"
                        z3="-0.00249"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.83472"
                        y3="-2.5684"
                        z3="-2.49974"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.8362"
                        y3="-2.57247"
                        z3="2.49407"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.47317"
                        y3="-1.94797"
                        z3="-0.79673"/>
                  <atom elementType="C"
                        id="a30"
                        x3="9.47301"
                        y3="-1.94969"
                        z3="0.79033"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-8.96778"
                        y3="-2.89402"
                        z3="-1.71949"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.96839"
                        y3="-2.89708"
                        z3="1.71214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.38291"
                        y3="1.22103"
                        z3="-2.12684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.77678"
                        y3="1.80075"
                        z3="-1.18219"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.3846"
                        y3="1.21775"
                        z3="2.12848"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.77754"
                        y3="1.79873"
                        z3="1.18324"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.71791"
                        y3="2.09306"
                        z3="0.13673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.78165"
                        y3="0.88889"
                        z3="0.91817"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.78016"
                        y3="0.89016"
                        z3="-0.91743"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.71726"
                        y3="2.09319"
                        z3="-0.13309"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.51228"
                        y3="2.33439"
                        z3="0.02853"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.51174"
                        y3="2.33438"
                        z3="-0.02124"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.25003"
                        y3="-0.99243"
                        z3="0.03689"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.2494"
                        y3="-0.99244"
                        z3="-0.03725"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.33644"
                        y3="-1.05903"
                        z3="-2.96821"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.33868"
                        y3="-1.06357"
                        z3="2.96643"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.25214"
                        y3="0.04149"
                        z3="0.05579"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.25142"
                        y3="0.04112"
                        z3="-0.05888"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.25798"
                        y3="4.50946"
                        z3="0.01891"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.25749"
                        y3="4.50946"
                        z3="-0.00757"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.97605"
                        y3="-1.45286"
                        z3="0.02414"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.97544"
                        y3="-1.45286"
                        z3="-0.02374"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.43893"
                        y3="-3.29262"
                        z3="-3.22094"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.44103"
                        y3="-3.29774"
                        z3="3.21455"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.35548"
                        y3="-2.18949"
                        z3="-0.19291"/>
                  <atom elementType="H"
                        id="a56"
                        x3="10.35465"
                        y3="-2.19043"
                        z3="0.18523"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.45383"
                        y3="-3.86962"
                        z3="-1.83172"/>
                  <atom elementType="H"
                        id="a58"
                        x3="9.45438"
                        y3="-3.87295"
                        z3="1.82236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C26H26N6"/>
               <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/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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-6074.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=000266247-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=3GB</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">000266247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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">0.000195 0.000054 0.067188 0.022740</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">-2.100843e-05</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">2645.3022943597</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C26H26N6</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="2.720267"
                                 y3="-0.319646"
                                 z3="-0.426673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.720033"
                                 y3="-0.320062"
                                 z3="0.42402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.677121"
                                 y3="-1.247533"
                                 z3="-0.108003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.676956"
                                 y3="-1.247639"
                                 z3="0.10399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.704213"
                                 y3="0.63282"
                                 z3="-0.578687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.703828"
                                 y3="0.632261"
                                 z3="0.577909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="7.126476"
                                 y3="1.118799"
                                 z3="0.207351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.126977"
                                 y3="1.119219"
                                 z3="-0.204523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.717031"
                                 y3="1.226725"
                                 z3="-0.113973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.716862"
                                 y3="1.22661"
                                 z3="0.11245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.060391"
                                 y3="1.197544"
                                 z3="-0.937021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.059706"
                                 y3="1.196613"
                                 z3="0.938834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.833737"
                                 y3="-0.227749"
                                 z3="0.283671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.834217"
                                 y3="-0.227294"
                                 z3="-0.281738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.358269"
                                 y3="-0.070604"
                                 z3="-0.214731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.358086"
                                 y3="-0.070818"
                                 z3="0.211997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.403614"
                                 y3="2.476644"
                                 z3="-0.222864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.40347"
                                 y3="2.476416"
                                 z3="0.222483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.935045"
                                 y3="0.209739"
                                 z3="-0.771365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.93455"
                                 y3="0.208989"
                                 z3="0.77087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.47951"
                                 y3="-1.186031"
                                 z3="1.268235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.480889"
                                 y3="-1.184361"
                                 z3="-1.267805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.847551"
                                 y3="-0.565847"
                                 z3="-0.651442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.847025"
                                 y3="-0.566626"
                                 z3="0.654017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.702904"
                                 y3="3.68329"
                                 z3="-0.111455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.70279"
                                 y3="3.683175"
                                 z3="0.112118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.116693"
                                 y3="-2.447511"
                                 z3="1.318182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.117948"
                                 y3="-2.445871"
                                 z3="-1.318573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="9.48718"
                                 y3="-1.824684"
                                 z3="-0.606274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-9.486534"
                                 y3="-1.825497"
                                 z3="0.60803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="9.122745"
                                 y3="-2.77201"
                                 z3="0.379461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-9.122983"
                                 y3="-2.771613"
                                 z3="-0.379193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.626354"
                                 y3="1.34232"
                                 z3="1.167759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.866349"
                                 y3="1.923406"
                                 z3="0.02931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.627868"
                                 y3="1.343941"
                                 z3="-1.165179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.866707"
                                 y3="1.923563"
                                 z3="-0.024726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.636054"
                                 y3="2.217354"
                                 z3="-0.972343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.573254"
                                 y3="1.014302"
                                 z3="-1.903229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.571585"
                                 y3="1.01223"
                                 z3="1.905352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.635323"
                                 y3="2.216377"
                                 z3="0.974946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.481158"
                                 y3="2.45833"
                                 z3="-0.393927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.481004"
                                 y3="2.457926"
                                 z3="0.393579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.18751"
                                 y3="-0.868298"
                                 z3="-0.808971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.187042"
                                 y3="-0.869084"
                                 z3="0.807256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.70372"
                                 y3="-0.938876"
                                 z3="2.003758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.70589"
                                 y3="-0.936239"
                                 z3="-2.003837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.143533"
                                 y3="0.165903"
                                 z3="-1.414387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.142297"
                                 y3="0.164187"
                                 z3="1.418135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.242184"
                                 y3="4.633305"
                                 z3="-0.197174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.242094"
                                 y3="4.633103"
                                 z3="0.198665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.940029"
                                 y3="-1.328886"
                                 z3="-0.462813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.939808"
                                 y3="-1.329336"
                                 z3="0.459112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.831082"
                                 y3="-3.172728"
                                 z3="2.088738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.833038"
                                 y3="-3.170144"
                                 z3="-2.090274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.27115"
                                 y3="-2.065332"
                                 z3="-1.333517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.269718"
                                 y3="-2.067105"
                                 z3="1.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.619885"
                                 y3="-3.747733"
                                 z3="0.41774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.620025"
                                 y3="-3.747361"
                                 z3="-0.418104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a51" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C26H26N6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">396.3183999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;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">0.3551101 0.0330979 0.0310107</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= 29890 NPrTT= 153378 LenC2= 18965 LenP2D= 57082.</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= 372 RedAO= T EigKep= 4.85D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 320 320 320 320 320 MxSgAt= 58 MxSgA2= 58.</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">-1332.58599271043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.67752376071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091531050271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.85091076658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173387005870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36553592230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485374844270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.95254073689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587004814587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99666157170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044120834812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99873687819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002075306487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99958983118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000852952985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99962737463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037543457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99929626854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000331106093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99930518134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008912797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99930220469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002976644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931064503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008440334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931118285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000537820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931121542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931121602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931121606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1332.99931121619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-1332.99931122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.326289787930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.389030212385e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084438818879e+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=      438898 IEndB=      438898 NGot=   402653184 MDV=   402369683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402369683 LenY=   402230858</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652228 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= 510000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 2.91D-14 1.00D-09 XBig12= 1.96D+03 3.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 2.91D-14 1.00D-09 XBig12= 4.14D+02 4.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 2.91D-14 1.00D-09 XBig12= 1.71D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 2.91D-14 1.00D-09 XBig12= 1.15D-03 3.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 4 Test12= 2.91D-14 1.00D-09 XBig12= 2.42D-07 4.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.91D-14 1.00D-09 XBig12= 3.54D-11 4.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.91D-14 1.00D-09 XBig12= 5.60D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 829 with 177 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 394.07 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">631.961 0.047 349.550 -70.599 0.047 200.684</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1053.966 0.127 754.898 -192.013 0.155 378.114</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">PT11474.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 06:36:12 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-14.05478 -14.05477 -14.04241 -14.04241 -14.01448 -14.01442 -9.97636 -9.97633 -9.93426 -9.93426 -9.93298 -9.93277 -9.91682 -9.91682 -9.91237 -9.91209 -9.90983 -9.90983 -9.90857 -9.90857 -9.90810 -9.90810 -9.90725 -9.90724 -9.90701 -9.90701 -9.90638 -9.90637 -9.90583 -9.90580 -9.90566 -9.90566 -0.95034 -0.94132 -0.91345 -0.81411 -0.79110 -0.78133 -0.77977 -0.77414 -0.73002 -0.72030 -0.70353 -0.69851 -0.68540 -0.67506 -0.67506 -0.66778 -0.65689 -0.61281 -0.59625 -0.59046 -0.57980 -0.55607 -0.54821 -0.54684 -0.54638 -0.53997 -0.52229 -0.51840 -0.49841 -0.48765 -0.47881 -0.47378 -0.46188 -0.45813 -0.45571 -0.44592 -0.42108 -0.42021 -0.40929 -0.40846 -0.40338 -0.40292 -0.39508 -0.38879 -0.38491 -0.37888 -0.37841 -0.37819 -0.37617 -0.37329 -0.37243 -0.36458 -0.35902 -0.34074 -0.33561 -0.33425 -0.32996 -0.32212 -0.32180 -0.31750 -0.31737 -0.31349 -0.30982 -0.29623 -0.29603 -0.29402 -0.29395 -0.27976 -0.26104 -0.24611 -0.23759 -0.23388 -0.22829 -0.22764 -0.22739 -0.22064 -0.21841 -0.20952 -0.18061 -0.16150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.07986 -0.06616 -0.04601 -0.04293 -0.04037 -0.04026 -0.03409 -0.03326 0.00875 0.03755 0.06628 0.06767 0.08461 0.08827 0.08931 0.09409 0.09641 0.09748 0.10815 0.10972 0.11294 0.11357 0.11410 0.11966 0.12599 0.12967 0.13077 0.13240 0.13365 0.13366 0.13811 0.13825 0.14719 0.14812 0.15142 0.15623 0.15879 0.16546 0.16969 0.17185 0.17440 0.17758 0.17905 0.18342 0.19305 0.19516 0.19590 0.20301 0.20348 0.20696 0.21053 0.21712 0.22262 0.22921 0.22925 0.23437 0.23507 0.25525 0.25738 0.26013 0.26455 0.26604 0.27723 0.28035 0.28374 0.28379 0.28871 0.28930 0.29317 0.29610 0.29739 0.29940 0.29966 0.30527 0.30713 0.31377 0.31466 0.32168 0.32407 0.33168 0.33272 0.33833 0.33989 0.34774 0.35333 0.35406 0.35737 0.36081 0.36493 0.36521 0.36711 0.36973 0.37006 0.37120 0.37765 0.38118 0.38319 0.38431 0.38731 0.39943 0.40028 0.40162 0.40338 0.40513 0.40882 0.40967 0.41165 0.41669 0.42036 0.42142 0.42814 0.42830 0.43085 0.43724 0.44273 0.44854 0.45045 0.45383 0.46520 0.46712 0.47773 0.47991 0.48083 0.49347 0.49630 0.50016 0.50556 0.50734 0.51390 0.52863 0.53368 0.53621 0.54970 0.55093 0.55542 0.56138 0.57148 0.58731 0.58863 0.59250 0.60008 0.60145 0.61182 0.61473 0.62041 0.62354 0.63055 0.63339 0.63987 0.65675 0.65763 0.66088 0.66910 0.67419 0.67625 0.70392 0.71944 0.71996 0.72787 0.72869 0.73058 0.73733 0.75162 0.75506 0.77008 0.78131 0.81275 0.82807 0.84092 0.86580 0.87168 0.88241 0.88538 0.90802 0.90815 0.91069 0.91302 0.91709 0.91962 0.93715 0.94957 0.96972 0.97531 0.98489 0.98993 1.00761 1.01122 1.02262 1.02872 1.02988 1.03889 1.04385 1.06914 1.08306 1.08629 1.10436 1.11201 1.12665 1.13014 1.13642 1.14206 1.14659 1.14905 1.16096 1.16141 1.16781 1.19121 1.20225 1.21941 1.22338 1.24646 1.25319 1.26894 1.29324 1.32355 1.32439 1.36907 1.37736 1.40087 1.40318 1.47420 1.48414 1.48815 1.49114 1.49758 1.51635 1.52767 1.58652 22.26470 22.30408 22.30410 22.47539 22.47707 22.51134 22.53394 22.53411 22.55217 22.55221 22.57932 22.60628 22.61446 22.61505 22.64541 22.65135 22.65241 22.66406 22.66477 22.67283 22.67286 22.69197 22.72100 22.77439 22.77453 22.78548 31.41905 31.47397 31.49668 31.52561 31.52963 31.59694</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.397718 -0.397723 -0.155428 -0.155427 0.038118 0.038106 -0.553705 -0.553716 0.162386 0.162380 -0.438457 -0.438458 0.481580 0.481577 0.100184 0.100184 -0.323837 -0.323831 -0.247361 -0.247343 -0.418614 -0.418608 -0.396554 -0.396554 -0.252307 -0.252311 -0.224685 -0.224688 -0.225666 -0.225668 -0.242297 -0.242295 0.222709 0.217059 0.222704 0.217060 0.227135 0.214549 0.214553 0.227142 0.307221 0.307225 0.226435 0.226440 0.238577 0.238577 0.231011 0.231012 0.229118 0.229118 0.299310 0.299311 0.227196 0.227196 0.224900 0.224902 0.229137 0.229137</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">-0.098408 -0.098412 -0.155428 -0.155427 0.038118 0.038106 -0.113937 -0.113952 0.162386 0.162380 0.003228 0.003236 0.481580 0.481577 0.100184 0.100184 -0.016615 -0.016606 -0.020925 -0.020903 -0.180037 -0.180031 -0.165543 -0.165542 -0.023189 -0.023194 0.002511 0.002508 -0.000766 -0.000766 -0.013160 -0.013158</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">-1.34785013e-05 7.46208378e-01 9.51858208e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.31961144e+02 4.65394057e-02 3.49549962e+02 -7.05985065e+01 4.73127151e-02 2.00684045e+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">-17.7506 -12.3719 -9.9281 -5.4876 -0.0016 0.0003 0.0008 1.3505 10.9843</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">-12.3526 -11.1647 10.2084 10.2949 18.4686 23.1330 29.2732 40.3480 48.5889 72.2697 82.8624 93.8780 135.1735 136.8997 145.9845 149.2241 187.1676 199.7857 228.5812 230.9876 247.9714 279.0589 285.7909 291.3353 341.0855 345.8524 362.3389 370.4187 401.3737 403.9744 404.0726 423.3440 430.5786 439.2065 456.1996 461.3057 489.8354 492.6872 513.6104 546.0873 566.9838 568.3226 610.5778 617.0112 617.0135 619.3239 636.0834 652.6983 702.4382 705.6140 705.7521 705.9222 708.8930 751.3804 753.0822 763.3071 764.3173 779.1096 782.9299 792.6301 805.9880 846.1254 852.5570 855.5203 856.5365 883.4417 883.8354 912.4695 923.4283 923.7735 945.3097 949.6949 977.1767 977.2045 987.8380 988.7596 989.9557 990.1137 995.1756 995.1802 1004.7224 1018.4413 1026.7616 1026.8596 1028.7401 1057.3945 1058.4320 1079.0841 1081.4724 1085.5104 1104.0488 1114.9744 1129.7150 1155.4038 1155.6092 1171.6671 1172.1675 1172.6589 1173.9225 1187.1686 1187.1822 1206.3903 1206.4668 1223.2490 1228.1691 1228.6946 1256.4815 1273.2353 1293.0907 1294.0775 1311.3075 1318.1610 1326.5594 1329.5622 1329.5935 1343.9807 1349.1987 1374.0884 1381.2492 1381.2690 1411.1850 1429.9498 1438.6607 1438.6690 1445.7233 1446.3334 1473.0300 1473.0516 1483.6795 1483.7373 1484.7126 1507.1701 1527.5132 1531.6119 1564.5368 1587.5979 1590.0336 1591.8452 1591.8545 1613.4299 1613.4544 1617.1050 2973.8727 2973.9500 2988.3559 2988.4376 2997.4759 2997.5502 3049.8429 3049.8740 3061.0562 3061.0855 3111.3844 3111.3941 3116.7813 3116.7976 3129.7171 3131.5731 3131.5774 3143.1046 3143.1092 3150.7275 3162.0457 3162.0633 3180.7732 3184.1057 3367.6425 3368.1576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.3845 5.6412 5.4696 4.8920 3.9641 4.4769 5.1295 4.6376 6.0671 5.5714 5.0051 4.0304 3.6398 6.9675 4.1854 3.1756 3.8558 3.2943 4.5318 3.7287 5.2388 3.8247 5.4846 3.1889 2.5201 2.2845 4.5645 10.0750 3.2209 2.8299 2.8325 3.4932 3.3846 3.7819 4.5997 4.2957 4.0413 4.3593 5.7659 4.7906 2.9742 2.8450 5.2926 6.3080 6.3105 3.3230 6.0880 3.6579 3.8660 1.8174 1.7169 1.4934 1.3121 2.2364 2.2237 2.3493 2.4138 7.4853 5.7418 1.3337 4.5100 1.8557 1.6551 1.2704 1.4663 1.4813 1.4911 1.3823 1.4659 1.4749 2.5670 2.5596 1.3948 1.3922 2.1625 2.3121 5.8500 4.6829 1.3118 1.3116 1.3495 1.3105 2.1962 2.1708 2.9915 4.1926 4.7725 1.5940 1.7900 3.2904 2.8224 2.5574 2.2928 1.2138 1.1713 1.5059 1.0545 1.4614 1.1718 1.1192 1.1193 2.1207 2.1166 2.8519 1.4241 1.4285 1.7578 4.5036 1.2947 1.3092 1.4108 1.4190 1.7792 1.2672 1.2675 1.6440 1.7112 4.7270 7.5768 7.5232 2.0530 2.8538 2.1286 2.1286 1.1122 1.1196 1.1335 1.1338 2.2264 2.2307 2.4092 6.6371 2.7029 1.9282 5.2721 6.7253 6.7503 6.0064 6.0066 6.1526 6.1514 6.0939 1.0636 1.0636 1.0619 1.0619 1.0857 1.0858 1.0997 1.0997 1.0996 1.0996 1.0875 1.0875 1.0868 1.0868 1.0870 1.0906 1.0906 1.0957 1.0957 1.0940 1.1015 1.1015 1.0942 1.0966 1.0734 1.0733</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0004 0.0004 0.0003 0.0003 0.0008 0.0014 0.0026 0.0044 0.0084 0.0171 0.0202 0.0209 0.0392 0.0769 0.0526 0.0417 0.0796 0.0775 0.1395 0.1172 0.1898 0.1755 0.2639 0.1595 0.1727 0.1610 0.3531 0.8145 0.3057 0.2721 0.2725 0.3689 0.3697 0.4298 0.5640 0.5386 0.5713 0.6235 0.8962 0.8417 0.5633 0.5414 1.1625 1.4149 1.4155 0.7510 1.4513 0.9181 1.1239 0.5331 0.5039 0.4385 0.3885 0.7439 0.7430 0.8065 0.8308 2.6771 2.0737 0.4937 1.7262 0.7828 0.7088 0.5479 0.6338 0.6812 0.6863 0.6781 0.7365 0.7416 1.3515 1.3602 0.7847 0.7833 1.2433 1.3318 3.3778 2.7048 0.7655 0.7654 0.8026 0.8008 1.3642 1.3486 1.8653 2.7619 3.1501 1.0936 1.2335 2.2844 2.0270 1.8732 1.7240 0.9547 0.9216 1.2180 0.8536 1.1840 0.9515 0.9293 0.9294 1.8185 1.8151 2.5143 1.2657 1.2706 1.6351 4.3016 1.2755 1.2918 1.4293 1.4527 1.8447 1.3199 1.3202 1.7496 1.8352 5.2586 8.5169 8.4569 2.4089 3.4380 2.5957 2.5957 1.3697 1.3800 1.4491 1.4496 2.8876 2.8934 3.1290 8.8829 3.7157 2.6650 7.6034 9.9872 10.0550 8.9674 8.9678 9.4364 9.4349 9.3890 5.5423 5.5425 5.5871 5.5873 5.7476 5.7480 6.0266 6.0267 6.0707 6.0708 6.2028 6.2028 6.2205 6.2206 6.2732 6.3016 6.3016 6.3778 6.3778 6.3989 6.4886 6.4887 6.5224 6.5506 7.1722 7.1741</array>
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                        z3="1.822355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">396.3183999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H26N6/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/h1-8,11-14,17-20,29-30H,9-10,15-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,27,29,28,30,25,26,11,12,21,23,22,24,7,8,17,18,19,20,13,14,9,10,15,16,5,6,1,2,3,4/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,31.2,32.2/rA:58NNN2N2N2N2CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;;s9;s7;s8;s7;s8;s1s3s9;s2s4s10;s9;s10;s5s11;s6s12;s13;s14;s13;s14;s17;s18s25;s21;s22;s23;s24;s27s29;s28s30;s7;s7;s8;s8;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s1;s2;s27;s28;s29;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
