<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244955</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.79689"
                        y3="-0.4823"
                        z3="1.52284"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.80258"
                        y3="-0.11982"
                        z3="-1.58138"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.02515"
                        y3="-0.36416"
                        z3="-0.16406"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.03164"
                        y3="-0.35039"
                        z3="0.09277"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.72753"
                        y3="-0.27742"
                        z3="-0.61539"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.73365"
                        y3="-0.38485"
                        z3="0.55004"/>
                  <atom elementType="N"
                        id="a7"
                        x3="9.28258"
                        y3="-0.69536"
                        z3="1.15664"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-9.29099"
                        y3="-0.29083"
                        z3="-1.25862"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.39217"
                        y3="-0.34711"
                        z3="-0.43942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.39863"
                        y3="-0.36236"
                        z3="0.36871"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.02745"
                        y3="-0.25632"
                        z3="-1.00009"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.03366"
                        y3="-0.41822"
                        z3="0.93335"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.89851"
                        y3="-0.04662"
                        z3="-2.47148"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.90412"
                        y3="-0.54455"
                        z3="2.41417"/>
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                        x3="6.48274"
                        y3="-0.6485"
                        z3="-1.27646"/>
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                        x3="-6.4946"
                        y3="-0.82799"
                        z3="1.11895"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.62058"
                        y3="-0.1440"
                        z3="0.93645"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.62203"
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                        z3="-0.92659"/>
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                        x3="4.11429"
                        y3="1.22769"
                        z3="-3.01347"/>
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                        x3="-4.10313"
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                        z3="3.22766"/>
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                        x3="3.55245"
                        y3="-1.1204"
                        z3="-3.30412"/>
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                        id="a22"
                        x3="-3.57421"
                        y3="-1.78196"
                        z3="2.98515"/>
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                        y3="-0.52665"
                        z3="0.61606"/>
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                        x3="-7.99941"
                        y3="-0.26523"
                        z3="-0.69607"/>
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                        y3="-0.73393"
                        z3="-0.76502"/>
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                        x3="-7.78489"
                        y3="-0.77899"
                        z3="0.6034"/>
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                        id="a27"
                        x3="6.90393"
                        y3="-0.22426"
                        z3="1.46495"/>
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                        x3="-6.90554"
                        y3="0.20405"
                        z3="-1.45762"/>
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                        x3="3.97798"
                        y3="1.42636"
                        z3="-4.39027"/>
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                        x3="-3.96625"
                        y3="0.46314"
                        z3="4.61382"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.41965"
                        y3="-0.9145"
                        z3="-4.67983"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.44073"
                        y3="-1.89067"
                        z3="4.37186"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.63037"
                        y3="0.35753"
                        z3="-5.22298"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.63473"
                        y3="-0.76949"
                        z3="5.18597"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.69604"
                        y3="-0.35946"
                        z3="0.32347"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.70191"
                        y3="-0.26942"
                        z3="-0.38504"/>
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                        id="a37"
                        x3="6.32039"
                        y3="-0.81897"
                        z3="-2.34316"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.33633"
                        y3="-1.2348"
                        z3="2.12031"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.77639"
                        y3="0.07807"
                        z3="1.59812"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7738"
                        y3="0.49885"
                        z3="-1.52324"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.38839"
                        y3="2.05716"
                        z3="-2.36162"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.36473"
                        y3="1.53711"
                        z3="2.77816"/>
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                        id="a43"
                        x3="3.39234"
                        y3="-2.11144"
                        z3="-2.87927"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.42711"
                        y3="-2.65505"
                        z3="2.34924"/>
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                        id="a45"
                        x3="8.6026"
                        y3="-0.9759"
                        z3="-1.42256"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.61904"
                        y3="-1.15021"
                        z3="1.19155"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.06165"
                        y3="-0.0726"
                        z3="2.52922"/>
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                        id="a48"
                        x3="-7.05945"
                        y3="0.59192"
                        z3="-2.46083"/>
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                        id="a49"
                        x3="4.14162"
                        y3="2.41633"
                        z3="-4.81413"/>
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                        id="a50"
                        x3="-4.11687"
                        y3="1.33547"
                        z3="5.24851"/>
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                        id="a51"
                        x3="3.14837"
                        y3="-1.74623"
                        z3="-5.3291"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.18198"
                        y3="-2.85017"
                        z3="4.81834"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.52184"
                        y3="0.5158"
                        z3="-6.29514"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.52571"
                        y3="-0.85642"
                        z3="6.26619"/>
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                        id="a55"
                        x3="1.50221"
                        y3="-0.15365"
                        z3="-1.62003"/>
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                        id="a56"
                        x3="-1.50822"
                        y3="-0.49171"
                        z3="1.55659"/>
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                        id="a57"
                        x3="10.06393"
                        y3="-0.62298"
                        z3="0.52403"/>
                  <atom elementType="H"
                        id="a58"
                        x3="9.46427"
                        y3="-0.28421"
                        z3="2.05909"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-10.07226"
                        y3="-0.35094"
                        z3="-0.62466"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-9.46552"
                        y3="0.31395"
                        z3="-2.04615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a8 a59" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="C28H24N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3385999999996</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/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,19,21,20,22,15,17,16,18,25,27,26,28,13,14,9,10,23,24,11,12,35,36,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,32.2,35.1,36.1/rA:60O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s3s9;s4s10;s11;s12;s9;s10;s9;s10;s13;s14;s13;s14;s7;s8;s15s23;s16s24;s17s23;s18s24;s19;s20;s21;s22;s29s31;s30s32;s1s5;s2s6s35;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s5;s6;s7;s7;s8;s8;/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-26805.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=000244955.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244955</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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="63">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 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 31 32 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">35 36 5 11 6 12 35 55 36 56 23 57 58 24 59 60 11 15 17 12 16 18 13 14 19 21 20 22 25 37 26 38 27 39 28 40 29 41 30 42 31 43 32 44 25 27 26 28 45 46 47 48 33 49 34 50 33 51 34 52 53 54 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2099 1.2099 1.3766 1.3097 1.3766 1.3097 1.3972 1.037 1.3972 1.037 1.409 1.0079 1.0082 1.409 1.0079 1.0082 1.4782 1.4074 1.4094 1.4782 1.4074 1.4094 1.4918 1.4918 1.4015 1.4022 1.4015 1.4022 1.3903 1.0924 1.3903 1.0924 1.3902 1.0953 1.3902 1.0953 1.3977 1.09 1.3977 1.09 1.3974 1.0901 1.3974 1.0901 1.4137 1.4131 1.4137 1.4131 1.0861 1.0861 1.0865 1.0865 1.3988 1.0893 1.3988 1.0893 1.3991 1.0895 1.3991 1.0895 1.0892 1.0892 1.5698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">5 6 3 3 35 4 4 36 23 23 57 24 24 59 11 11 15 12 12 16 3 3 9 4 4 10 11 11 19 12 12 20 9 9 25 10 10 26 9 9 27 10 10 28 13 13 29 14 14 30 13 13 31 14 14 32 7 7 25 8 8 26 15 15 23 16 16 24 17 17 23 18 18 24 19 19 33 20 20 34 21 21 33 22 22 34 29 29 31 30 30 32 1 1 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 12 35 55 55 36 56 56 57 58 58 59 60 60 15 17 17 16 18 18 9 13 13 10 14 14 19 21 21 20 22 22 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 31 43 43 32 44 44 25 27 27 26 28 28 23 45 45 24 46 46 23 47 47 24 48 48 33 49 49 34 50 50 33 51 51 34 52 52 31 53 53 32 54 54 5 36 36 6 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">120.4591 120.4586 118.157 122.0028 119.8402 118.1571 122.0024 119.8405 117.4153 117.3615 113.1293 117.4194 117.3655 113.1351 120.1959 120.7331 119.0694 120.1951 120.7339 119.0695 117.347 125.1025 117.5504 117.3467 125.1023 117.5509 119.7309 119.9583 120.309 119.7314 119.9583 120.3085 120.8873 119.9349 119.1778 120.8873 119.936 119.1767 120.8228 119.6048 119.5722 120.8229 119.6056 119.5714 119.6802 119.9591 120.3606 119.6805 119.9586 120.3608 119.6855 120.068 120.246 119.6859 120.0675 120.2461 119.9656 120.0307 119.9079 119.9656 120.0308 119.9079 119.6353 119.9952 120.3609 119.6352 119.995 120.3612 119.6719 119.8875 120.4309 119.6718 119.8873 120.4311 120.1336 119.8565 120.0098 120.1336 119.8567 120.0096 120.1232 119.861 120.0155 120.1232 119.861 120.0155 120.0679 119.9814 119.9506 120.0678 119.9813 119.9508 127.6296 121.8353 110.5351 127.6293 121.835 110.5357</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">11 11 5 5 12 12 6 6 3 3 55 55 4 4 56 56 57 57 58 58 59 59 60 60 15 15 17 17 11 11 17 17 11 11 15 15 16 16 18 18 12 12 18 18 12 12 16 16 3 3 9 9 4 4 10 10 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 7 7 27 27 7 7 25 25 8 8 28 28 8 8 26 26 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">5 5 11 11 6 6 12 12 35 35 35 35 36 36 36 36 23 23 23 23 24 24 24 24 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">35 55 9 13 36 56 10 14 1 36 1 36 2 35 2 35 25 27 25 27 26 28 26 28 3 13 3 13 25 37 25 37 27 39 27 39 4 14 4 14 26 38 26 38 28 40 28 40 19 21 19 21 20 22 20 22 29 41 29 41 31 43 31 43 30 42 30 42 32 44 32 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 33 49 33 49 34 50 34 50 33 51 33 51 34 52 34 52 15 45 15 45 17 47 17 47 16 46 16 46 18 48 18 48 31 53 31 53 32 54 32 54 29 53 29 53 30 54 30 54 2 6 2 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-178.135 1.8041 179.4332 -0.4389 -178.1412 1.7877 179.435 -0.4368 1.1502 -178.8671 -178.7903 1.1925 1.1438 -178.8703 -178.7866 1.1992 22.169 -161.392 162.2245 -21.3365 22.1578 -161.4011 162.2353 -21.3236 160.5724 -19.5456 -18.9676 160.9144 179.8274 -0.1896 -0.6251 179.358 -179.7703 0.3429 0.6847 -179.2021 160.5742 -19.5441 -18.965 160.9168 179.8283 -0.1887 -0.6249 179.3581 -179.7714 0.3416 0.6844 -179.2027 102.5519 -76.9525 -77.32 103.1756 102.5592 -76.9456 -77.3124 103.1828 -179.2589 0.8304 0.2438 -179.6669 179.3373 -0.9261 -0.1642 179.5724 -179.2598 0.8293 0.2432 -179.6677 179.3386 -0.9247 -0.1633 179.5734 0.5351 179.4703 -179.4481 -0.5128 0.5351 179.4706 -179.448 -0.5125 -0.6532 -179.5262 179.2337 0.3607 -0.6528 -179.5261 179.2343 0.361 -0.1218 179.7873 179.7885 -0.3024 -0.1218 179.7874 179.7887 -0.3021 -0.0376 -179.8435 -179.7737 0.4204 -0.0382 -179.8445 -179.7744 0.4193 175.9494 -2.9819 -0.494 -179.4252 -175.888 2.9788 0.553 179.4198 175.9516 -2.9799 -0.4939 -179.4254 -175.8904 2.9767 0.5527 179.4199 -0.0789 179.813 -179.9878 -0.096 -0.0786 179.8134 -179.9876 -0.0957 0.159 -179.7328 179.9647 0.0728 0.1591 -179.7329 179.965 0.073 178.4987 -1.488 -1.4852 178.528</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">311</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 34980 NPrTT= 181128 LenC2= 23086 LenP2D= 67711.</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= 408 RedAO= T EigKep= 5.61D-04 NBF= 408</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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 13 out of a maximum of 311</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
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                     <array cmlx:templateRef="junk"
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                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.27373537D-08.</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="301">2.39682 2.39686 2.61765 2.52089 2.61771 2.52078 2.60787 1.95850 2.60783 1.95857 2.63177 1.91981 1.91982 2.63187 1.91981 1.91983 2.79363 2.69093 2.69877 2.79331 2.69089 2.69888 2.84361 2.84365 2.68495 2.68606 2.68489 2.68602 2.65556 2.06951 2.65550 2.06946 2.64502 2.06775 2.64488 2.06779 2.66810 2.07051 2.66818 2.07051 2.66970 2.07156 2.66966 2.07146 2.69304 2.70175 2.69303 2.70176 2.07298 2.07297 2.07337 2.07328 2.67343 2.07050 2.67349 2.07049 2.67153 2.06983 2.67154 2.06980 2.07033 2.07035 2.91599 2.06342 2.06323 2.11174 2.15300 2.01828 2.11122 2.15300 2.01885 2.11070 2.10845 2.06395 2.11080 2.10836 2.06395 2.12580 2.10305 2.05421 2.12524 2.10335 2.05440 2.03111 2.15844 2.09356 2.03162 2.15775 2.09378 2.10009 2.10869 2.07422 2.10077 2.10777 2.07448 2.11894 2.08795 2.07619 2.11918 2.08758 2.07631 2.11803 2.06090 2.10425 2.11759 2.06133 2.10426 2.10411 2.08159 2.09744 2.10394 2.08167 2.09753 2.10394 2.08776 2.09134 2.10384 2.08760 2.09159 2.11136 2.10547 2.06636 2.11154 2.10507 2.06658 2.10352 2.09174 2.08791 2.10308 2.09197 2.08812 2.10531 2.09226 2.08561 2.10553 2.09221 2.08544 2.09768 2.08986 2.09564 2.09763 2.08992 2.09564 2.09734 2.08849 2.09733 2.09726 2.08868 2.09722 2.08904 2.09728 2.09686 2.08919 2.09718 2.09681 2.22686 2.13527 1.92102 2.22656 2.13508 1.92151 -3.13867 -0.01797 3.07973 -0.04808 -3.13984 -0.01483 3.08544 -0.04688 -0.01204 3.13803 -3.13428 0.01579 -0.00841 3.14157 -3.13462 0.01535 -0.00333 3.13910 -3.13033 0.01210 -0.00480 3.13768 -3.13226 0.01022 2.94164 -0.21319 -0.18186 2.94649 -3.12703 -0.00038 -0.00303 3.12361 3.12882 -0.00948 0.00459 -3.13371 2.94160 -0.20891 -0.17851 2.95417 -3.12275 0.00285 -0.00206 3.12354 3.12444 -0.01296 0.00348 -3.13392 2.06478 -1.05598 -1.06257 2.09986 2.06126 -1.06044 -1.07074 2.09074 -3.11501 0.01638 0.00615 3.13755 3.12144 -0.03895 0.00038 3.12317 -3.11595 0.01570 0.00613 3.13777 3.12210 -0.03844 0.00011 3.12275 -0.00071 3.13516 -3.12746 0.00841 -0.00090 3.13507 -3.12661 0.00936 -0.00240 3.13688 3.13583 -0.00808 -0.00193 3.13711 3.13537 -0.00878 -0.00725 3.13194 -3.13855 0.00064 -0.00709 3.13218 -3.13865 0.00063 -0.00584 -3.14130 -3.12859 0.01914 -0.00540 -3.14129 -3.12800 0.01929 -3.13780 0.00951 0.00297 -3.13291 3.13934 0.00005 -0.00144 -3.14072 -3.13822 0.00898 0.00250 -3.13348 3.13962 0.00058 -0.00110 -3.14015 0.00174 3.13946 -3.13745 0.00027 0.00174 3.13963 -3.13752 0.00036 0.00478 -3.13295 3.14020 0.00247 0.00447 -3.13341 3.14033 0.00245 -3.11178 0.02195 0.02186 -3.12759</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">0.000074 0.000013 0.003689 0.000777</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">-1.191679e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 31 32 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">35 36 5 11 6 12 35 55 36 56 23 57 58 24 59 60 11 15 17 12 16 18 13 14 19 21 20 22 25 37 26 38 27 39 28 40 29 41 30 42 31 43 32 44 25 27 26 28 45 46 47 48 33 49 34 50 33 51 34 52 53 54 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.2684 1.2684 1.3853 1.334 1.3853 1.334 1.38 1.0364 1.38 1.0364 1.3927 1.0159 1.0159 1.3927 1.0159 1.0159 1.4783 1.424 1.4281 1.4781 1.424 1.4282 1.5049 1.5049 1.4208 1.4214 1.4208 1.4214 1.4053 1.0951 1.4052 1.0951 1.3997 1.0942 1.3996 1.0942 1.4119 1.0957 1.412 1.0957 1.4127 1.0962 1.4127 1.0962 1.4251 1.4297 1.4251 1.4297 1.097 1.097 1.0972 1.0972 1.4147 1.0957 1.4148 1.0957 1.4137 1.0953 1.4137 1.0953 1.0956 1.0956 1.5431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">5 6 3 3 35 4 4 36 23 23 57 24 24 59 11 11 15 12 12 16 3 3 9 4 4 10 11 11 19 12 12 20 9 9 25 10 10 26 9 9 27 10 10 28 13 13 29 14 14 30 13 13 31 14 14 32 7 7 25 8 8 26 15 15 23 16 16 24 17 17 23 18 18 24 19 19 33 20 20 34 21 21 33 22 22 34 29 29 31 30 30 32 1 1 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 12 35 55 55 36 56 56 57 58 58 59 60 60 15 17 17 16 18 18 9 13 13 10 14 14 19 21 21 20 22 22 25 37 37 26 38 38 27 39 39 28 40 40 29 41 41 30 42 42 31 43 43 32 44 44 25 27 27 26 28 28 23 45 45 24 46 46 23 47 47 24 48 48 33 49 49 34 50 50 33 51 51 34 52 52 31 53 53 32 54 54 5 36 36 6 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">118.2184 118.2181 120.9995 123.3557 115.635 120.9715 123.3579 115.6644 120.9312 120.8035 118.2598 120.9373 120.7978 118.2597 121.796 120.4971 117.699 121.764 120.5139 117.7112 116.3796 123.669 119.9472 116.4049 123.6378 119.9548 120.3197 120.8254 118.8444 120.3595 120.7728 118.8584 121.4034 119.6282 118.9632 121.4173 119.6069 118.9698 121.3529 118.0778 120.5691 121.3267 118.1051 120.5678 120.5567 119.2652 120.1755 120.5477 119.2698 120.1801 120.5469 119.6176 119.8268 120.5418 119.6081 119.8412 120.9713 120.636 118.3927 120.982 120.6119 118.4061 120.5254 119.8481 119.6257 120.4989 119.862 119.6383 120.626 119.878 119.4959 120.6395 119.8747 119.4856 120.1878 119.7401 120.0719 120.1846 119.7435 120.0718 120.1681 119.6624 120.1686 120.1639 119.6726 120.1627 119.6943 120.1645 120.1409 119.7019 120.1591 120.1387 127.5901 122.3478 110.0603 127.5741 122.3364 110.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">11 11 5 5 12 12 6 6 3 3 55 55 4 4 56 56 57 57 58 58 59 59 60 60 15 15 17 17 11 11 17 17 11 11 15 15 16 16 18 18 12 12 18 18 12 12 16 16 3 3 9 9 4 4 10 10 11 11 21 21 11 11 19 19 12 12 22 22 12 12 20 20 9 9 37 37 10 10 38 38 9 9 39 39 10 10 40 40 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 7 7 27 27 7 7 25 25 8 8 28 28 8 8 26 26 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">5 5 11 11 6 6 12 12 35 35 35 35 36 36 36 36 23 23 23 23 24 24 24 24 11 11 11 11 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 33 33 33 33 34 34 34 34 33 33 33 33 34 34 34 34 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">35 55 9 13 36 56 10 14 1 36 1 36 2 35 2 35 25 27 25 27 26 28 26 28 3 13 3 13 25 37 25 37 27 39 27 39 4 14 4 14 26 38 26 38 28 40 28 40 19 21 19 21 20 22 20 22 29 41 29 41 31 43 31 43 30 42 30 42 32 44 32 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 33 49 33 49 34 50 34 50 33 51 33 51 34 52 34 52 15 45 15 45 17 47 17 47 16 46 16 46 18 48 18 48 31 53 31 53 32 54 32 54 29 53 29 53 30 54 30 54 2 6 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-179.8374 -1.0226 176.4777 -2.7688 -179.8944 -0.8387 176.724 -2.697 -0.6862 179.8058 -179.5881 0.9039 -0.47 180.0017 -179.5949 0.8768 -0.2119 179.8355 -179.3382 0.7092 -0.2975 179.756 -179.4533 0.6002 168.5274 -12.1963 -10.4313 168.845 -179.1605 -0.0073 -0.1738 178.9793 179.2642 -0.5495 0.2638 -179.5499 168.5595 -11.9969 -10.2095 169.2341 -178.9133 0.1825 -0.1112 178.9846 179.0126 -0.7446 0.1948 -179.5624 118.322 -60.489 -60.8989 120.2901 118.0752 -60.8027 -61.3262 119.7959 -178.4754 0.9439 0.359 179.7783 178.847 -2.2289 0.0187 178.9428 -178.5369 0.8981 0.3623 179.7973 178.8914 -2.193 -0.0031 178.9126 -0.0416 179.6269 -179.2003 0.4683 -0.0567 179.6192 -179.1581 0.5178 -0.1383 179.7218 179.6709 -0.4691 -0.1106 179.7355 179.6407 -0.5132 -0.4207 179.4386 -179.8347 0.0246 -0.4114 179.4526 -179.8412 0.0227 -0.3363 -179.9878 -179.2581 1.0904 -0.3084 -179.9834 -179.2216 1.1034 -179.7825 0.5482 0.1711 -179.4982 179.8714 0.0109 -0.0823 -179.9429 -179.8045 0.5189 0.1432 -179.5334 179.8872 0.0405 -0.0606 -179.9073 0.0999 179.8813 -179.7589 0.0225 0.0964 179.8879 -179.7671 0.0244 0.2766 -179.5049 179.9263 0.1449 0.2616 -179.53 179.935 0.1434 -178.2916 1.2659 1.2469</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.796894"
                                 y3="-0.482297"
                                 z3="1.522839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.802575"
                                 y3="-0.119817"
                                 z3="-1.581379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.025153"
                                 y3="-0.364164"
                                 z3="-0.164056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.031643"
                                 y3="-0.350386"
                                 z3="0.092774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.72753"
                                 y3="-0.277423"
                                 z3="-0.615391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.733647"
                                 y3="-0.384849"
                                 z3="0.550036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="9.282577"
                                 y3="-0.695359"
                                 z3="1.156643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-9.290988"
                                 y3="-0.29083"
                                 z3="-1.258617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.392174"
                                 y3="-0.347113"
                                 z3="-0.439417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.398631"
                                 y3="-0.362361"
                                 z3="0.368712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.027455"
                                 y3="-0.256324"
                                 z3="-1.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.03366"
                                 y3="-0.418218"
                                 z3="0.933347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.898513"
                                 y3="-0.046617"
                                 z3="-2.471483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.904119"
                                 y3="-0.544545"
                                 z3="2.41417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.482741"
                                 y3="-0.648495"
                                 z3="-1.27646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.494603"
                                 y3="-0.827985"
                                 z3="1.118952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.620584"
                                 y3="-0.143996"
                                 z3="0.936449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.622031"
                                 y3="0.146286"
                                 z3="-0.926586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.114291"
                                 y3="1.227686"
                                 z3="-3.013468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.103133"
                                 y3="0.579194"
                                 z3="3.227657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.552454"
                                 y3="-1.1204"
                                 z3="-3.304125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.574207"
                                 y3="-1.781961"
                                 z3="2.985152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.992364"
                                 y3="-0.526647"
                                 z3="0.616062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.999413"
                                 y3="-0.265231"
                                 z3="-0.696074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.772769"
                                 y3="-0.733933"
                                 z3="-0.765021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.784893"
                                 y3="-0.778985"
                                 z3="0.603399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.903931"
                                 y3="-0.224259"
                                 z3="1.464945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.905542"
                                 y3="0.204047"
                                 z3="-1.457624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.977984"
                                 y3="1.426356"
                                 z3="-4.390274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.966252"
                                 y3="0.463144"
                                 z3="4.613815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.419647"
                                 y3="-0.914495"
                                 z3="-4.679829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.44073"
                                 y3="-1.890671"
                                 z3="4.371859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.630367"
                                 y3="0.357525"
                                 z3="-5.222984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.634726"
                                 y3="-0.769488"
                                 z3="5.185965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.696036"
                                 y3="-0.359456"
                                 z3="0.323474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.701912"
                                 y3="-0.269418"
                                 z3="-0.385037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.320386"
                                 y3="-0.818971"
                                 z3="-2.343157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.336331"
                                 y3="-1.234803"
                                 z3="2.120307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.77639"
                                 y3="0.078065"
                                 z3="1.598124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.7738"
                                 y3="0.49885"
                                 z3="-1.523236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.388386"
                                 y3="2.057164"
                                 z3="-2.361616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.364729"
                                 y3="1.537108"
                                 z3="2.77816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.392339"
                                 y3="-2.111437"
                                 z3="-2.879265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.427107"
                                 y3="-2.655046"
                                 z3="2.349236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.602601"
                                 y3="-0.975899"
                                 z3="-1.422563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.61904"
                                 y3="-1.150208"
                                 z3="1.191545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.061645"
                                 y3="-0.072599"
                                 z3="2.529221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.059454"
                                 y3="0.591919"
                                 z3="-2.460829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.141623"
                                 y3="2.416326"
                                 z3="-4.814127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.116874"
                                 y3="1.335465"
                                 z3="5.24851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.148371"
                                 y3="-1.746227"
                                 z3="-5.329104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.181983"
                                 y3="-2.850168"
                                 z3="4.818338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.521835"
                                 y3="0.515798"
                                 z3="-6.295136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.525705"
                                 y3="-0.85642"
                                 z3="6.266194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.502206"
                                 y3="-0.153645"
                                 z3="-1.620032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.508222"
                                 y3="-0.491711"
                                 z3="1.556587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.063926"
                                 y3="-0.622975"
                                 z3="0.524032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.464268"
                                 y3="-0.284211"
                                 z3="2.059086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.072263"
                                 y3="-0.350935"
                                 z3="-0.624658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-9.465524"
                                 y3="0.313949"
                                 z3="-2.046148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a8 a59" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C28H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3385999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,19,21,20,22,15,17,16,18,25,27,26,28,13,14,9,10,23,24,11,12,35,36,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,32.2,35.1,36.1/rA:60O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s3s9;s4s10;s11;s12;s9;s10;s9;s10;s13;s14;s13;s14;s7;s8;s15s23;s16s24;s17s23;s18s24;s19;s20;s21;s22;s29s31;s30s32;s1s5;s2s6s35;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1885311 0.0381376 0.0324941</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="283">-0.08076 -0.05773 -0.04542 -0.04471 -0.04418 -0.04284 -0.03230 -0.02694 -0.02548 0.01827 0.02275 0.06011 0.06198 0.06228 0.07681 0.08550 0.09307 0.09386 0.09955 0.09990 0.10322 0.10846 0.11162 0.11169 0.11790 0.12032 0.12773 0.13020 0.13130 0.13495 0.13552 0.14187 0.14219 0.15421 0.15600 0.15707 0.15725 0.15929 0.16259 0.16505 0.16816 0.17400 0.17774 0.18830 0.19045 0.19701 0.19818 0.20967 0.21006 0.21338 0.21929 0.22232 0.22358 0.22885 0.23484 0.24716 0.24864 0.25417 0.25766 0.25965 0.26903 0.27376 0.27637 0.27718 0.28184 0.28356 0.28558 0.28977 0.29880 0.29912 0.30183 0.30809 0.30823 0.31100 0.31141 0.31462 0.31669 0.31800 0.32190 0.32290 0.32843 0.33000 0.33419 0.34022 0.35046 0.35294 0.35427 0.35651 0.35665 0.35813 0.36155 0.36496 0.36791 0.37100 0.37199 0.37459 0.37490 0.37898 0.37962 0.38251 0.38954 0.38976 0.39882 0.40028 0.40692 0.40711 0.40821 0.41328 0.42732 0.42770 0.42793 0.42920 0.43268 0.43291 0.44003 0.44392 0.44532 0.45009 0.45182 0.45355 0.45359 0.45639 0.45745 0.46714 0.46744 0.47873 0.48052 0.49282 0.49358 0.50657 0.50815 0.51523 0.52130 0.53271 0.53764 0.53798 0.54388 0.54538 0.54843 0.54850 0.55129 0.56469 0.56521 0.57263 0.59014 0.59034 0.60110 0.60249 0.61565 0.61934 0.62219 0.62411 0.64020 0.64162 0.64429 0.64538 0.65150 0.65197 0.66201 0.66267 0.66435 0.67761 0.68025 0.69066 0.69520 0.70481 0.70725 0.71135 0.72421 0.72665 0.73953 0.74515 0.74535 0.75199 0.75613 0.76301 0.76415 0.78386 0.78562 0.79747 0.81856 0.82447 0.83166 0.85370 0.86098 0.87332 0.89521 0.90731 0.91194 0.91661 0.91787 0.91964 0.92107 0.93826 0.93882 0.94447 0.94696 0.96007 0.97213 0.97654 0.98484 0.98690 0.99022 1.00205 1.01935 1.03527 1.03644 1.04237 1.05256 1.05596 1.05758 1.07105 1.07106 1.07676 1.09794 1.10875 1.12435 1.13305 1.14251 1.15809 1.15887 1.18637 1.18804 1.20282 1.20828 1.21757 1.22001 1.25482 1.25582 1.26019 1.26380 1.33457 1.33675 1.37295 1.37474 1.40591 1.40847 1.43953 1.44180 1.49461 1.49549 1.51140 1.51240 1.52392 1.57631 1.65008 1.70543 22.27970 22.27996 22.35533 22.41614 22.41641 22.54001 22.54104 22.54481 22.55291 22.55292 22.57391 22.57399 22.58507 22.58509 22.62821 22.62862 22.66211 22.66237 22.67929 22.67974 22.72230 22.72425 22.73536 22.73544 22.79209 22.79224 22.80851 22.80867 31.46008 31.46732 31.49367 31.49372 31.55662 31.58614 41.54130 41.55596</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="408">-18.74310 -18.74310 -14.05196 -14.05195 -14.02246 -14.02246 -14.00759 -14.00759 -9.99910 -9.99906 -9.94703 -9.94703 -9.93956 -9.93955 -9.91833 -9.91833 -9.91026 -9.91026 -9.91010 -9.91009 -9.90972 -9.90972 -9.90955 -9.90955 -9.90921 -9.90921 -9.89985 -9.89985 -9.89780 -9.89779 -9.89510 -9.89509 -9.89455 -9.89454 -9.89349 -9.89348 -0.99328 -0.97285 -0.92691 -0.91972 -0.84569 -0.84568 -0.80186 -0.80080 -0.77940 -0.77916 -0.75704 -0.75632 -0.69795 -0.69551 -0.68625 -0.68625 -0.67538 -0.67507 -0.66941 -0.66697 -0.61342 -0.59211 -0.57119 -0.56260 -0.55583 -0.55541 -0.54932 -0.54755 -0.54486 -0.53328 -0.52648 -0.52443 -0.49513 -0.48950 -0.47779 -0.47447 -0.46699 -0.46461 -0.45980 -0.44361 -0.43064 -0.42176 -0.41923 -0.41739 -0.41620 -0.40673 -0.39420 -0.39407 -0.38582 -0.38477 -0.38343 -0.38272 -0.38159 -0.38096 -0.37760 -0.37226 -0.37045 -0.36792 -0.35512 -0.34540 -0.34275 -0.33536 -0.33510 -0.32847 -0.32801 -0.32445 -0.31513 -0.31291 -0.31289 -0.30680 -0.30442 -0.29649 -0.29646 -0.27614 -0.27499 -0.25997 -0.23713 -0.23693 -0.23618 -0.23614 -0.22343 -0.22338 -0.21687 -0.21683 -0.21174 -0.21148 -0.18889 -0.16749 -0.16670 -0.08076 -0.05773 -0.04542 -0.04471 -0.04418 -0.04284 -0.03230 -0.02694 -0.02548 0.01827 0.02275 0.06011 0.06198 0.06228 0.07681 0.08550 0.09307 0.09386 0.09955 0.09990 0.10322 0.10846 0.11162 0.11169 0.11790 0.12032 0.12773 0.13020 0.13130 0.13495 0.13552 0.14187 0.14219 0.15421 0.15600 0.15707 0.15725 0.15929 0.16259 0.16505 0.16816 0.17400 0.17774 0.18830 0.19045 0.19701 0.19818 0.20967 0.21006 0.21338 0.21929 0.22232 0.22358 0.22885 0.23484 0.24716 0.24864 0.25417 0.25766 0.25965 0.26903 0.27376 0.27637 0.27718 0.28184 0.28356 0.28558 0.28977 0.29880 0.29912 0.30183 0.30809 0.30823 0.31100 0.31141 0.31462 0.31669 0.31800 0.32190 0.32290 0.32843 0.33000 0.33419 0.34022 0.35046 0.35294 0.35427 0.35651 0.35665 0.35813 0.36155 0.36496 0.36791 0.37100 0.37199 0.37459 0.37490 0.37898 0.37962 0.38251 0.38954 0.38976 0.39882 0.40028 0.40692 0.40711 0.40821 0.41328 0.42732 0.42770 0.42793 0.42920 0.43268 0.43291 0.44003 0.44392 0.44532 0.45009 0.45182 0.45355 0.45359 0.45639 0.45745 0.46714 0.46744 0.47873 0.48052 0.49282 0.49358 0.50657 0.50815 0.51523 0.52130 0.53271 0.53764 0.53798 0.54388 0.54538 0.54843 0.54850 0.55129 0.56469 0.56521 0.57263 0.59014 0.59034 0.60110 0.60249 0.61565 0.61934 0.62219 0.62411 0.64020 0.64162 0.64429 0.64538 0.65150 0.65197 0.66201 0.66267 0.66435 0.67761 0.68025 0.69066 0.69520 0.70481 0.70725 0.71135 0.72421 0.72665 0.73953 0.74515 0.74535 0.75199 0.75613 0.76301 0.76415 0.78386 0.78562 0.79747 0.81856 0.82447 0.83166 0.85370 0.86098 0.87332 0.89521 0.90731 0.91194 0.91661 0.91787 0.91964 0.92107 0.93826 0.93882 0.94447 0.94696 0.96007 0.97213 0.97654 0.98484 0.98690 0.99022 1.00205 1.01935 1.03527 1.03644 1.04237 1.05256 1.05596 1.05758 1.07105 1.07106 1.07676 1.09794 1.10875 1.12435 1.13305 1.14251 1.15809 1.15887 1.18637 1.18804 1.20282 1.20828 1.21757 1.22001 1.25482 1.25582 1.26019 1.26380 1.33457 1.33675 1.37295 1.37474 1.40591 1.40847 1.43953 1.44180 1.49461 1.49549 1.51140 1.51240 1.52392 1.57631 1.65008 1.70543 22.27970 22.27996 22.35533 22.41614 22.41641 22.54001 22.54104 22.54481 22.55291 22.55292 22.57391 22.57399 22.58507 22.58509 22.62821 22.62862 22.66211 22.66237 22.67929 22.67974 22.72230 22.72425 22.73536 22.73544 22.79209 22.79224 22.80851 22.80867 31.46008 31.46732 31.49367 31.49372 31.55662 31.58614 41.54130 41.55596</array>
                     <matrix cols="408"
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0131 1.9651 0.2221</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9777</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8869 -204.0072 -179.1609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4406 -10.1982 -2.7650</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">59.1315 -41.9889 -17.1426 0.4406 -10.1982 -2.7650</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.3411 204.0008 21.8172 -13.7364 199.9910 22.9101 13.0254 71.6444 5.0277 54.3895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20349.5483 -915.7425 -6594.0844 -410.0360 3737.9479 -87.2772 327.8138 2152.8380 296.4170 -6169.4809 -6143.6198 -1291.8318 -20.0411 627.3759 -68.0732</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.696449"
                                 y3="-0.592942"
                                 z3="1.611673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.702194"
                                 y3="-0.1975"
                                 z3="-1.688444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.033074"
                                 y3="-0.391464"
                                 z3="-0.047804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.038543"
                                 y3="-0.341339"
                                 z3="-0.024069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.729539"
                                 y3="-0.331333"
                                 z3="-0.512714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.735472"
                                 y3="-0.409231"
                                 z3="0.441212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="9.335439"
                                 y3="-0.283094"
                                 z3="1.248169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-9.336618"
                                 y3="0.121726"
                                 z3="-1.260088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.397262"
                                 y3="-0.274529"
                                 z3="-0.386045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.401839"
                                 y3="-0.271713"
                                 z3="0.333801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.02441"
                                 y3="-0.286028"
                                 z3="-0.934239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.030507"
                                 y3="-0.423643"
                                 z3="0.864055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.807124"
                                 y3="-0.165462"
                                 z3="-2.418461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.814571"
                                 y3="-0.644727"
                                 z3="2.336872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.540894"
                                 y3="-0.40849"
                                 z3="-1.223901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.548286"
                                 y3="-0.574097"
                                 z3="1.122467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.615302"
                                 y3="-0.148991"
                                 z3="1.019765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.615816"
                                 y3="0.163384"
                                 z3="-1.009568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.247017"
                                 y3="0.991467"
                                 z3="-3.116129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.233318"
                                 y3="0.333068"
                                 z3="3.278779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.138804"
                                 y3="-1.190039"
                                 z3="-3.142356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.169154"
                                 y3="-1.81989"
                                 z3="2.80892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="8.050279"
                                 y3="-0.283406"
                                 z3="0.711613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.052655"
                                 y3="-0.010167"
                                 z3="-0.736893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.841634"
                                 y3="-0.413911"
                                 z3="-0.692088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.848176"
                                 y3="-0.448522"
                                 z3="0.603617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.906745"
                                 y3="-0.151338"
                                 z3="1.55952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.906332"
                                 y3="0.293477"
                                 z3="-1.535515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.017272"
                                 y3="1.124083"
                                 z3="-4.502901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.005086"
                                 y3="0.143764"
                                 z3="4.659249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.916533"
                                 y3="-1.059768"
                                 z3="-4.531411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.948113"
                                 y3="-2.011654"
                                 z3="4.191002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.352252"
                                 y3="0.098414"
                                 z3="-5.215086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.362701"
                                 y3="-1.029645"
                                 z3="5.119683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.660424"
                                 y3="-0.430805"
                                 z3="0.354235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.666125"
                                 y3="-0.327901"
                                 z3="-0.427304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.409492"
                                 y3="-0.523769"
                                 z3="-2.304988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.419596"
                                 y3="-0.926409"
                                 z3="2.151335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.74055"
                                 y3="-0.053241"
                                 z3="1.670076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.739113"
                                 y3="0.390486"
                                 z3="-1.623685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.759678"
                                 y3="1.787147"
                                 z3="-2.564242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.728497"
                                 y3="1.243044"
                                 z3="2.922047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.809463"
                                 y3="-2.095838"
                                 z3="-2.620063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.857052"
                                 y3="-2.59051"
                                 z3="2.09453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.704332"
                                 y3="-0.524802"
                                 z3="-1.360561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.71317"
                                 y3="-0.694351"
                                 z3="1.231896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.046514"
                                 y3="-0.048762"
                                 z3="2.642937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.043328"
                                 y3="0.633912"
                                 z3="-2.569477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.354086"
                                 y3="2.026078"
                                 z3="-5.025822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.325481"
                                 y3="0.910508"
                                 z3="5.37334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.399824"
                                 y3="-1.858099"
                                 z3="-5.074902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.449155"
                                 y3="-2.922456"
                                 z3="4.539068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.172455"
                                 y3="0.202577"
                                 z3="-6.290782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.184173"
                                 y3="-1.175264"
                                 z3="6.190776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.486246"
                                 y3="-0.193464"
                                 z3="-1.510676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.492799"
                                 y3="-0.507936"
                                 z3="1.444003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="10.151043"
                                 y3="-0.379138"
                                 z3="0.650095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="9.480847"
                                 y3="-0.199924"
                                 z3="2.250203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-10.154494"
                                 y3="-0.096194"
                                 z3="-0.698208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-9.478916"
                                 y3="0.426555"
                                 z3="-2.21872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a8 a59" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C28H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3385999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,19,21,20,22,15,17,16,18,25,27,26,28,13,14,9,10,23,24,11,12,35,36,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,32.2,35.1,36.1/rA:60O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s3s9;s4s10;s11;s12;s9;s10;s9;s10;s13;s14;s13;s14;s7;s8;s15s23;s16s24;s17s23;s18s24;s19;s20;s21;s22;s29s31;s30s32;s1s5;s2s6s35;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1876745 0.0387026 0.0327481</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= 367 367 367 367 368 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 34980 NPrTT= 181128 LenC2= 23200 LenP2D= 68090.</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= 408 RedAO= T EigKep= 5.26D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 369 369 369 369 369 MxSgAt= 60 MxSgA2= 60.</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">-1557.65955661121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.83760311371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178046502495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.02557519292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187972079211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.04418297579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.981392217123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.19214663043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.147963654635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.26617391670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074027286274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27006207132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003888154616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27044573666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383665341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27050517424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059437576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27054681326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041639026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056648023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019666967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27055301545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013464778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056941944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016403986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056995082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000531382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056995611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056995631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.27056995642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</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">-1558.27056996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.552077636161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.022398661544e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.817265065645e+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=      522958 IEndB=      522958 NGot=   939524096 MDV=   939184651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184651 LenY=   939017746</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">5.15454107e-03 7.73129684e-01 8.73807497e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009751254 -0.008109937 0.075413401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009742249 0.009078504 -0.075304713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005390859 -0.002064550 0.015406735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005409469 0.001391061 -0.015471062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002808797 0.001213752 -0.002342070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002813454 0.000636845 0.002554956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007973946 0.006727033 -0.004232277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008032900 0.005518182 0.005534449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014840172 0.001605656 -0.004045547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014881845 0.000532334 0.004274277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012691059 -0.000350613 -0.003331478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012712400 -0.000857273 0.003164900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003625065 -0.003400727 0.012483755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003533194 -0.000669856 -0.012996770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020492 0.000903320 -0.009777847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036329 -0.001282762 0.009691366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006586057 0.002630789 0.010433224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006676340 0.004884671 -0.009644664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201871 0.007239632 0.001949772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002077210 0.007594671 -0.000278830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003095346 -0.006967977 0.000777520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002952227 -0.006662405 -0.002322553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017479680 -0.006185831 0.005556221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017473386 -0.004588273 -0.006660800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590481 -0.000509067 0.002082337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002673309 -0.000074139 -0.002124924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690226 -0.000702270 0.000615161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687428 -0.000604735 -0.000711109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793402 0.010209382 -0.003654250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639405 0.009158733 0.005823956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002706099 -0.008406173 -0.007729698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002569247 -0.010007305 0.005702761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001129557 0.000865778 -0.011120409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157610 -0.001616381 0.010994876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016745353 0.007935113 -0.075143671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016734415 -0.009282341 0.074986622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582854 0.000217486 -0.001612089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585596 -0.000186942 0.001630961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001070176 -0.000252032 -0.002626954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061550 -0.000859952 0.002488425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968550 0.002315780 0.002661154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921172 0.002872392 -0.002032570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483877 -0.003291381 0.001979240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459250 -0.002778193 -0.002637993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006006080 -0.001787608 -0.003241731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006028926 -0.002369537 0.002757942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149232 0.000938573 0.006390134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125135 0.002356327 -0.006010019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565197 0.003982212 -0.001786988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519918 0.003474585 0.002632655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976237 -0.003139735 -0.002625663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920039 -0.003652642 0.001849939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000409444 0.000628424 -0.004368491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410117 -0.000367543 0.004403939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003920663 -0.000294638 0.004424115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003902911 0.000627550 -0.004407940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008583420 -0.003632750 -0.008651130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217592 0.001010681 0.012465484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008660808 -0.005387002 0.007650143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000160923 0.003793107 -0.011886180</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075413401</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012707843</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">-1558.29582234551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586708078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044735269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586614458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000936206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586733902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001194446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586737003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586738528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586738665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586738673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29586738670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1558.29586739</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">1.550590799745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.021209465568e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.812388025335e+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=      522958 IEndB=      522958 NGot=   939524096 MDV=   939184651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184651 LenY=   939017746</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>
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                     <array dataType="xsd:string" dictRef="x:label" size="408">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 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 V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="408">-18.735862 -18.735851 -14.051742 -14.051710 -14.024357 -14.024354 -14.015022 -14.015015 -9.995647 -9.995591 -9.954169 -9.954147 -9.944864 -9.944843 -9.923073 -9.923062 -9.912981 -9.912970 -9.912664 -9.912645 -9.912510 -9.912489 -9.912219 -9.912196 -9.911921 -9.911904 -9.904043 -9.904025 -9.902065 -9.902063 -9.899163 -9.899135 -9.898703 -9.898682 -9.895932 -9.895889 -0.967107 -0.942135 -0.913473 -0.905369 -0.845974 -0.845968 -0.795570 -0.793822 -0.773678 -0.773599 -0.753180 -0.752082 -0.694661 -0.691462 -0.680721 -0.680700 -0.671652 -0.670863 -0.668090 -0.665872 -0.614291 -0.593038 -0.568378 -0.561300 -0.554181 -0.553423 -0.547811 -0.545538 -0.544895 -0.528076 -0.525015 -0.517522 -0.491207 -0.486495 -0.476832 -0.474823 -0.473001 -0.468983 -0.462060 -0.445472 -0.429572 -0.423934 -0.418746 -0.411153 -0.409540 -0.398773 -0.393273 -0.392587 -0.383881 -0.382746 -0.379136 -0.378690 -0.378122 -0.377856 -0.370235 -0.368899 -0.368077 -0.362857 -0.344368 -0.342400 -0.341573 -0.333429 -0.333193 -0.328995 -0.328599 -0.318487 -0.314378 -0.314004 -0.308699 -0.303662 -0.296850 -0.294282 -0.293446 -0.274492 -0.272526 -0.246094 -0.239165 -0.237959 -0.233163 -0.232060 -0.221593 -0.221550 -0.219449 -0.213184 -0.211564 -0.207738 -0.184178 -0.165848 -0.164899 -0.088067 -0.068364 -0.050826 -0.045796 -0.045644 -0.041492 -0.032913 -0.028536 -0.027322 0.020223 0.024437 0.053798 0.053828 0.056510 0.085169 0.085236 0.089756 0.091668 0.100303 0.100971 0.102014 0.102409 0.107129 0.113813 0.118123 0.118559 0.126966 0.129000 0.133070 0.140089 0.140226 0.141058 0.141510 0.149078 0.154289 0.155393 0.158036 0.158501 0.160641 0.163039 0.168735 0.170158 0.172959 0.184008 0.186827 0.195984 0.196604 0.203649 0.209845 0.213200 0.213635 0.220964 0.221027 0.225163 0.229092 0.245938 0.248234 0.254161 0.259347 0.260101 0.266575 0.272649 0.274283 0.278368 0.280566 0.280644 0.288053 0.288476 0.295765 0.296977 0.297246 0.297810 0.306824 0.307397 0.310529 0.313816 0.316077 0.321439 0.323818 0.334788 0.336446 0.336603 0.337418 0.344374 0.345042 0.353445 0.355552 0.358204 0.359201 0.361732 0.365204 0.368231 0.368387 0.369542 0.370378 0.370858 0.371076 0.378487 0.378758 0.383199 0.387373 0.388168 0.395111 0.395719 0.401538 0.404467 0.409823 0.409977 0.413109 0.416780 0.419219 0.421521 0.428685 0.433184 0.435276 0.435665 0.436244 0.444034 0.445916 0.446116 0.449266 0.450582 0.452572 0.454419 0.456224 0.462754 0.474171 0.476932 0.481136 0.481808 0.500384 0.501025 0.505324 0.522993 0.524849 0.529353 0.530724 0.537043 0.544013 0.553077 0.555943 0.556554 0.558991 0.563863 0.579182 0.588637 0.588873 0.606160 0.606948 0.615019 0.621635 0.623648 0.626721 0.631964 0.637328 0.639354 0.645498 0.654279 0.654350 0.662546 0.665078 0.674431 0.677492 0.687122 0.695167 0.698383 0.702851 0.706315 0.711046 0.714458 0.735069 0.751531 0.760669 0.763148 0.763819 0.781164 0.783753 0.800492 0.804769 0.806121 0.830595 0.838660 0.853112 0.858164 0.869873 0.884478 0.894232 0.901573 0.906344 0.911736 0.916484 0.917937 0.920239 0.930510 0.939493 0.940582 0.953963 0.962628 0.974695 0.975713 0.983573 0.991477 1.005315 1.010175 1.018900 1.026636 1.034470 1.045572 1.048769 1.060308 1.063905 1.079012 1.094692 1.105467 1.106246 1.124560 1.131370 1.142871 1.155466 1.166543 1.167728 1.200577 1.208236 1.215565 1.220230 1.235140 1.238141 1.247053 1.250340 1.264727 1.267483 1.317229 1.329125 1.385652 1.391120 1.400426 1.405310 1.426829 1.431844 1.485987 1.486194 1.494022 1.494398 1.539611 1.587622 1.651181 1.737553 22.278186 22.278905 22.338043 22.415025 22.416007 22.531119 22.532197 22.549547 22.550105 22.550817 22.573517 22.573992 22.583745 22.583853 22.619005 22.619237 22.653505 22.653808 22.671635 22.672009 22.723003 22.723800 22.726709 22.728032 22.771580 22.772130 22.792925 22.793281 31.460735 31.467938 31.486597 31.486652 31.556738 31.586508 41.542981 41.568305</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="408">29.117682 29.117677 22.044220 22.044295 22.046067 22.046124 22.046972 22.046971 15.958970 15.954343 15.957714 15.957712 15.953629 15.953617 15.953782 15.953774 15.954469 15.954474 15.955590 15.955657 15.954833 15.954775 15.956066 15.956043 15.956028 15.956024 15.953753 15.953753 15.954388 15.954394 15.954802 15.954801 15.954644 15.954650 15.954381 15.954378 2.230361 2.313146 2.399499 2.330127 1.857741 1.858022 1.687780 1.752843 1.613394 1.662946 1.733487 1.695778 1.677078 1.669418 1.608075 1.608047 1.620125 1.616862 1.691187 1.710417 1.812505 1.734051 1.546363 1.434866 1.452232 1.458316 1.578170 1.505053 1.576846 1.539807 1.700016 1.640727 1.278306 1.234790 1.245398 1.235324 1.413071 1.344325 1.421412 1.515952 1.527849 1.454309 1.598051 1.354346 1.348056 1.362045 1.315038 1.317507 1.314157 1.298078 1.299158 1.395025 1.211411 1.453757 2.350823 1.235481 1.216230 1.450615 1.206614 2.122850 1.078906 1.399604 1.406867 1.336340 1.176016 1.342712 1.452922 1.461833 1.381091 1.421727 1.457679 1.385820 1.440794 1.400988 1.611463 2.081491 1.330607 1.339746 1.161194 1.210663 1.157435 1.148406 1.852506 2.072575 1.566144 1.685766 2.478674 1.728320 1.640397 1.906344 1.691195 1.628190 1.369409 1.370054 1.528346 1.734521 1.408057 1.546358 1.772217 1.802600 1.281093 1.279098 2.378537 1.811409 1.581808 1.571365 1.565534 1.331805 1.190927 1.298733 1.312556 1.299332 1.772087 1.718583 1.675699 1.411416 1.161529 1.545233 1.163191 1.175375 1.280561 1.211088 2.099521 1.317282 1.412116 1.346867 1.432529 1.419885 1.381313 1.832936 1.384965 1.607291 1.677487 1.861679 1.227504 1.347619 1.611828 1.205953 1.427324 0.956463 1.134449 1.238787 1.473813 1.354365 1.122706 1.336608 1.382831 1.377320 1.194139 1.526747 1.741461 1.594221 1.633337 1.603198 1.406146 1.361228 1.352418 1.546968 1.416291 1.852690 1.638348 1.712450 1.294253 1.707583 1.365039 1.466934 1.463312 1.459220 1.621668 1.595880 1.505973 1.541935 1.790789 2.062553 1.739641 1.714114 1.974424 1.682648 1.829011 1.949147 1.732321 1.774496 1.694307 1.819655 1.773960 1.629829 1.563053 1.605623 1.764542 2.026178 1.823132 1.950834 1.751521 2.035949 1.962338 1.736694 1.621682 1.705325 1.997375 1.898165 2.042701 2.043790 2.020853 2.033316 2.360176 2.333037 2.247107 2.258473 2.319732 1.738009 2.091958 2.214302 1.784298 1.703002 2.348013 2.196425 1.854152 1.840966 1.828978 2.411958 2.401631 2.066895 2.019191 1.929675 2.326311 2.206547 2.373194 2.498445 2.106719 2.092135 2.829244 1.930522 2.593573 1.981161 2.088650 2.132128 2.178816 2.293499 3.080792 2.409212 2.868170 2.189575 2.941008 2.879748 2.179438 2.340878 2.260154 2.238370 2.422473 2.335061 2.118271 2.318344 2.324925 2.279832 2.547130 2.555904 2.292995 2.337619 2.516282 2.442547 2.486783 2.346822 2.320022 2.288341 2.337888 2.563467 2.525400 2.673080 2.723123 2.278717 2.494308 2.600381 2.612963 2.569135 2.752118 2.842494 3.103058 3.058510 2.940536 2.877634 2.928395 2.880840 2.865206 2.880355 2.879774 2.836006 2.914576 2.895662 2.913290 2.943409 2.880542 2.723549 2.755069 2.803092 3.054977 3.041053 2.982292 3.009133 2.922059 3.025979 2.702366 2.748780 2.745647 2.679620 2.760659 2.827732 2.686101 2.632176 2.695707 2.635978 2.927732 2.833250 2.711439 2.836029 2.631683 2.690845 2.693732 2.652868 2.754142 2.918716 3.083218 2.902703 3.099475 2.962423 3.489774 3.331531 3.474502 3.504277 3.028264 3.037202 2.928019 2.974123 3.919158 4.091256 5.109478 5.170698 57.411485 57.411160 57.420713 57.406574 57.406534 57.413163 57.414302 57.402355 57.406432 57.387744 57.406284 57.406214 57.406617 57.406605 57.401887 57.401763 57.395856 57.395990 57.395636 57.395809 57.394110 57.395685 57.398266 57.396642 57.381641 57.381707 57.380137 57.380146 80.089022 80.090324 80.071399 80.071701 80.050421 80.047858 105.845693 105.843695</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.550590799745D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10601.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T19:13:18.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="408">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="408">1.13254 0.85917 0.97568 0.85532 1.31160 1.03067 1.02825 0.45275 0.38107 0.21852 1.13254 0.85917 0.97567 0.85533 1.31159 1.03049 1.02846 0.45274 0.38183 0.21782 1.15989 0.83005 0.89701 0.80514 0.82492 0.89101 1.14832 -0.05652 0.28096 0.22049 1.15989 0.83005 0.89703 0.80502 0.82493 0.89309 1.14624 -0.05668 0.28424 0.21739 1.15918 0.83104 0.83458 0.72865 0.92207 1.14700 1.02443 0.08953 0.44399 0.19530 1.15918 0.83104 0.83458 0.72868 0.92201 1.14875 1.02272 0.08948 0.44830 0.19083 1.15903 0.83141 0.81171 0.75610 0.95647 1.21742 0.98031 0.19689 0.56132 0.21753 1.15903 0.83141 0.81171 0.75612 0.95634 1.19642 1.00140 0.19669 0.53066 0.24841 1.17431 0.81389 0.74684 0.46896 0.89216 0.81361 0.91246 -0.15422 0.23314 -0.22997 1.17431 0.81389 0.74689 0.46882 0.89231 0.82191 0.90402 -0.15543 0.18170 -0.17731 1.17436 0.81383 0.76148 0.42621 0.90404 0.78311 0.88528 -0.05530 0.24202 0.10969 1.17436 0.81383 0.76146 0.42646 0.90388 0.78649 0.88217 -0.05519 0.24410 0.10737 1.17434 0.81388 0.74946 0.45377 0.81679 0.89255 0.89639 0.19724 -0.12932 -0.11407 1.17434 0.81388 0.74944 0.45391 0.81450 0.89067 0.90060 0.20369 -0.12612 -0.12328 1.17439 0.81395 0.75248 0.57091 0.91592 0.74802 0.94444 0.02003 0.23254 0.17957 1.17439 0.81395 0.75251 0.57096 0.91606 0.76568 0.92665 0.01915 0.23095 0.18151 1.17440 0.81398 0.75418 0.56673 0.94909 0.73264 0.92315 0.11092 0.21573 0.12299 1.17440 0.81398 0.75416 0.56668 0.94941 0.75076 0.90472 0.11158 0.20765 0.13043 1.17440 0.81399 0.75358 0.55407 0.79456 0.89416 0.91699 0.23075 0.16962 0.07060 1.17440 0.81399 0.75355 0.55402 0.79159 0.89913 0.91501 0.23107 0.20747 0.03241 1.17439 0.81401 0.75116 0.56050 0.79198 0.90042 0.91834 0.21937 0.20105 0.05790 1.17439 0.81401 0.75117 0.56028 0.78927 0.89139 0.93007 0.22084 0.16230 0.09502 1.17445 0.81409 0.77028 0.31822 0.84553 0.77037 0.93406 -0.09356 0.17599 -0.20801 1.17446 0.81409 0.77030 0.31822 0.84581 0.78573 0.91835 -0.09414 0.13812 -0.16959 1.17430 0.81414 0.74253 0.53858 0.92854 0.81633 0.89304 0.19834 0.27616 0.05322 1.17430 0.81414 0.74251 0.53860 0.92869 0.82349 0.88574 0.19854 0.25560 0.07392 1.17432 0.81411 0.74285 0.55304 0.90728 0.80778 0.91899 0.08121 0.27099 0.15003 1.17432 0.81411 0.74289 0.55293 0.90728 0.81779 0.90899 0.08064 0.25847 0.16320 1.17442 0.81415 0.75574 0.52449 0.78993 0.90052 0.91313 0.19333 0.13017 0.02616 1.17442 0.81415 0.75575 0.52453 0.78706 0.89309 0.92339 0.19643 0.09349 0.05967 1.17442 0.81414 0.75629 0.52537 0.79186 0.89755 0.91326 0.21313 0.09321 0.03435 1.17442 0.81414 0.75630 0.52526 0.78873 0.90080 0.91312 0.21503 0.13386 -0.00822 1.17443 0.81416 0.75636 0.53960 0.78521 0.87926 0.93515 0.18877 0.01721 0.14327 1.17443 0.81416 0.75636 0.53959 0.78259 0.87759 0.93944 0.19302 0.02105 0.13514 1.17449 0.81419 0.79124 0.25337 0.88805 0.75830 0.85837 0.13024 0.17450 0.05372 1.17449 0.81419 0.79126 0.25350 0.88807 0.75746 0.85919 0.13017 0.17502 0.05308 0.51530 0.23800 0.51530 0.23812 0.51048 0.20457 0.51047 0.20452 0.51437 0.22479 0.51437 0.22500 0.51464 0.21882 0.51465 0.21891 0.51525 0.26769 0.51524 0.26756 0.51498 0.26601 0.51501 0.26599 0.51556 0.25441 0.51556 0.25442 0.51524 0.25237 0.51525 0.25236 0.51545 0.25255 0.51545 0.25257 0.47394 0.15426 0.47392 0.15434 0.49519 0.19720 0.49495 0.19564 0.49519 0.19720 0.49495 0.19564</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O 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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.245564 -0.245641 -0.001275 -0.001193 -0.375781 -0.375578 -0.688183 -0.688198 0.328828 0.328899 -0.044741 -0.044927 0.248971 0.248371 -0.352262 -0.351808 -0.363816 -0.363765 -0.372716 -0.372654 -0.389112 -0.388754 0.498586 0.498658 -0.435182 -0.435526 -0.420587 -0.420607 -0.222042 -0.221978 -0.213589 -0.213462 -0.233411 -0.233374 0.103520 0.103583 0.246700 0.246578 0.284951 0.285005 0.260836 0.260635 0.266543 0.266441 0.217052 0.217192 0.219006 0.219003 0.230023 0.230022 0.232388 0.232394 0.231994 0.231979 0.371807 0.371733 0.307606 0.309408 0.307604 0.309407</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">-1.59115581e-03 1.55915707e-01 1.53428792e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0040 0.3963 0.0390</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3982</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.5338 -207.2582 -177.1803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7347 0.5227 -3.3770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">75.1237 -52.6008 -22.5229 -0.7347 0.5227 -3.3770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.7781 193.8541 21.2696 -2.1925 94.2023 9.9741 2.4296 70.3462 4.9484 9.3915</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17410.3138 -845.4963 -6471.6011 -477.7967 4300.3955 -85.2525 343.0254 1980.3625 275.7347 -6159.2057 -5770.7122 -1310.8736 -63.9063 621.4144 -51.2231</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1558.2958674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.485E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.63E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">55.8526074,-39.1073993,-16.7452081,-0.5461983,0.3886501,-2.5106798</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H24N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0015912 0.1559157 0.0153429</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.69644883"
                        y3="-0.59294167"
                        z3="1.61167255">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007770 0.000009190 -0.000039575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005153 -0.000005347 0.000033471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022890 0.000019157 -0.000037350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028093 0.000009319 0.000044715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000055030 -0.000003514 0.000003275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000063038 -0.000021203 0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005102 -0.000010178 0.000002303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006041 -0.000012943 -0.000003258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031574 -0.000004953 0.000003098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032353 -0.000024515 -0.000003158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000053990 -0.000038643 -0.000037350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000064056 0.000011434 0.000024721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011014 0.000025082 0.000039497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001489 0.000000015 -0.000031880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028374 0.000016334 0.000039263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022179 0.000022272 -0.000034102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011542 0.000004277 -0.000019690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024918 -0.000007660 0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005107 -0.000005665 -0.000011891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000840 0.000000615 0.000013378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000068 0.000001914 0.000025129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001670 0.000014206 -0.000027954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004861 -0.000003621 -0.000012142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002537 -0.000007128 0.000013632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000020551 -0.000003593 -0.000007454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014435 -0.000005816 0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009435 0.000010957 0.000015294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016107 0.000013297 -0.000013165</array>
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                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244955</scalar>
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                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
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                        x3="-3.03854"
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                        z3="-0.02407"/>
                  <atom elementType="N"
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                        x3="1.72954"
                        y3="-0.33133"
                        z3="-0.51271"/>
                  <atom elementType="N"
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                        x3="-1.73547"
                        y3="-0.40923"
                        z3="0.44121"/>
                  <atom elementType="N"
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                        x3="9.33544"
                        y3="-0.28309"
                        z3="1.24817"/>
                  <atom elementType="N"
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                        x3="-9.33662"
                        y3="0.12173"
                        z3="-1.26009"/>
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                        x3="5.39726"
                        y3="-0.27453"
                        z3="-0.38605"/>
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                        x3="-5.40184"
                        y3="-0.27171"
                        z3="0.3338"/>
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                        y3="-0.28603"
                        z3="-0.93424"/>
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                        x3="-4.03051"
                        y3="-0.42364"
                        z3="0.86406"/>
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                        x3="3.80712"
                        y3="-0.16546"
                        z3="-2.41846"/>
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                        x3="-3.81457"
                        y3="-0.64473"
                        z3="2.33687"/>
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                        x3="6.54089"
                        y3="-0.40849"
                        z3="-1.2239"/>
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                        y3="-0.5741"
                        z3="1.12247"/>
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                        x3="5.6153"
                        y3="-0.14899"
                        z3="1.01977"/>
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                        x3="-5.61582"
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                        z3="3.27878"/>
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                        y3="-1.05977"
                        z3="-4.53141"/>
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                        z3="-5.21509"/>
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                        x3="-3.3627"
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                        z3="5.11968"/>
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                        x3="0.66042"
                        y3="-0.43081"
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                        z3="-0.4273"/>
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                        z3="4.53907"/>
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                        y3="-0.19992"
                        z3="2.2502"/>
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                        id="a59"
                        x3="-10.15449"
                        y3="-0.09619"
                        z3="-0.69821"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-9.47892"
                        y3="0.42656"
                        z3="-2.21872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a56" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a58" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a8 a59" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
               </bondArray>
               <formula concise="C28H24N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3385999999996</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/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,19,21,20,22,15,17,16,18,25,27,26,28,13,14,9,10,23,24,11,12,35,36,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,32.2,35.1,36.1/rA:60O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s3s9;s4s10;s11;s12;s9;s10;s9;s10;s13;s14;s13;s14;s7;s8;s15s23;s16s24;s17s23;s18s24;s19;s20;s21;s22;s29s31;s30s32;s1s5;s2s6s35;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s5;s6;s7;s7;s8;s8;/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-27769.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=000244955-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244955</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 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">0.000136 0.000034 0.036294 0.010262</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">-2.866374e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3290.8199501335</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">960</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">125</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C28H24N6O2</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="O"
                                 id="a1"
                                 x3="-0.434934"
                                 y3="-1.751296"
                                 z3="0.080378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.434279"
                                 y3="1.748371"
                                 z3="0.068298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.001339"
                                 y3="-0.460195"
                                 z3="0.050469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.000561"
                                 y3="0.458884"
                                 z3="0.040382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.785711"
                                 y3="0.204039"
                                 z3="0.052098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.78553"
                                 y3="-0.206512"
                                 z3="0.046426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-9.029534"
                                 y3="-2.692572"
                                 z3="-0.246935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="9.027759"
                                 y3="2.695845"
                                 z3="-0.236782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.390506"
                                 y3="-0.479805"
                                 z3="-0.044194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.389914"
                                 y3="0.480015"
                                 z3="-0.052542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.118474"
                                 y3="0.268843"
                                 z3="0.038458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.118334"
                                 y3="-0.26912"
                                 z3="0.029223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.133757"
                                 y3="1.772861"
                                 z3="0.087069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.134248"
                                 y3="-1.773009"
                                 z3="0.081782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.648112"
                                 y3="0.151196"
                                 z3="0.175143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.647301"
                                 y3="-0.15121"
                                 z3="0.167239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.390633"
                                 y3="-1.87936"
                                 z3="-0.32853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.389764"
                                 y3="1.880536"
                                 z3="-0.332321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.688014"
                                 y3="2.519624"
                                 z3="-0.987116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.682843"
                                 y3="-2.523334"
                                 z3="-0.992777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.574243"
                                 y3="2.471647"
                                 z3="1.191187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.581644"
                                 y3="-2.467786"
                                 z3="1.191878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.842466"
                                 y3="-1.967623"
                                 z3="-0.17732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.841202"
                                 y3="1.969367"
                                 z3="-0.173523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.851244"
                                 y3="-0.572144"
                                 z3="0.111649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.850329"
                                 y3="0.572752"
                                 z3="0.109881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.583388"
                                 y3="-2.608717"
                                 z3="-0.395907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.58239"
                                 y3="2.610525"
                                 z3="-0.393436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.676099"
                                 y3="3.931254"
                                 z3="-0.961349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.672046"
                                 y3="-3.934904"
                                 z3="-0.961498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.570039"
                                 y3="3.884102"
                                 z3="1.219489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.578227"
                                 y3="-3.880104"
                                 z3="1.22547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.11803"
                                 y3="4.617914"
                                 z3="0.142514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.12063"
                                 y3="-4.617616"
                                 z3="0.148183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.594795"
                                 y3="-0.493202"
                                 z3="0.060917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.594334"
                                 y3="0.490196"
                                 z3="0.055809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.683656"
                                 y3="1.219775"
                                 z3="0.412167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.682386"
                                 y3="-1.22056"
                                 z3="0.400719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.427178"
                                 y3="-2.372029"
                                 z3="-0.490687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.42657"
                                 y3="2.37359"
                                 z3="-0.495043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.117837"
                                 y3="1.988027"
                                 z3="-1.843366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.107563"
                                 y3="-1.994681"
                                 z3="-1.85339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.15887"
                                 y3="1.908152"
                                 z3="2.034789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.171298"
                                 y3="-1.901107"
                                 z3="2.035742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.805429"
                                 y3="-0.061485"
                                 z3="0.290977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.804334"
                                 y3="0.061889"
                                 z3="0.289537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.555618"
                                 y3="-3.682299"
                                 z3="-0.62063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.554851"
                                 y3="3.684825"
                                 z3="-0.614484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.098912"
                                 y3="4.493786"
                                 z3="-1.801154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.090581"
                                 y3="-4.500444"
                                 z3="-1.801419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.134895"
                                 y3="4.407785"
                                 z3="2.077457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.148446"
                                 y3="-4.400926"
                                 z3="2.087852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.107232"
                                 y3="5.713282"
                                 z3="0.161225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.110812"
                                 y3="-5.71292"
                                 z3="0.17119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.700555"
                                 y3="1.236678"
                                 z3="0.02902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.70132"
                                 y3="-1.239403"
                                 z3="0.030051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.926498"
                                 y3="-2.242087"
                                 z3="-0.089947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-9.019672"
                                 y3="-3.689312"
                                 z3="-0.443264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="9.924686"
                                 y3="2.246023"
                                 z3="-0.07772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="9.017439"
                                 y3="3.693022"
                                 z3="-0.430884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a56" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a58" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a8 a59" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                        </bondArray>
                        <formula concise="C28H24N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3385999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,31,30,32,19,21,20,22,15,17,16,18,25,27,26,28,13,14,9,10,23,24,11,12,35,36,7,8,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,31.2,32.2,35.1,36.1/rA:60O1O1N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;;;s3s9;s4s10;s11;s12;s9;s10;s9;s10;s13;s14;s13;s14;s7;s8;s15s23;s16s24;s17s23;s18s24;s19;s20;s21;s22;s29s31;s30s32;s1s5;s2s6s35;s15;s16;s17;s18;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s5;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1876745 0.0387026 0.0327481</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= 34980 NPrTT= 181128 LenC2= 23200 LenP2D= 68090.</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= 408 RedAO= T EigKep= 5.26D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 369 369 369 369 369 MxSgAt= 60 MxSgA2= 60.</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">-1557.70361168092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.85718033159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153568650672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.02464988833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167469556736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.10471934773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.919930540594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.23052521921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.125805871474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.28973923444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059214015236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29508667604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005347441600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29593500190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000848325861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29599398539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058983489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29600325864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009273248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29582890110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000174357541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585223610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023334998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29584094233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011293772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585354542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012603098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585405905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585406587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585406656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585406664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1558.29585406658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</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">-1558.29585407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.550591082380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.021209540146e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.812388514877e+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=      523630 IEndB=      523630 NGot=   939524096 MDV=   939183979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939183979 LenY=   939017074</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523084 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 690000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.54D-14 1.00D-09 XBig12= 2.99D+03 4.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.54D-14 1.00D-09 XBig12= 8.66D+02 6.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.54D-14 1.00D-09 XBig12= 2.09D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.54D-14 1.00D-09 XBig12= 1.49D-03 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 4 Test12= 3.54D-14 1.00D-09 XBig12= 4.17D-07 3.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.54D-14 1.00D-09 XBig12= 3.25D-11 3.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.54D-14 1.00D-09 XBig12= 6.86D-15 5.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 907 with 183 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 469.88 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">766.092 62.157 441.596 0.389 0.078 201.960</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1355.735 62.967 872.987 1.208 0.167 390.293</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">PT10326.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T19:56:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-18.73586 -18.73585 -14.05175 -14.05171 -14.02435 -14.02434 -14.01502 -14.01501 -9.99565 -9.99560 -9.95416 -9.95414 -9.94485 -9.94485 -9.92307 -9.92307 -9.91298 -9.91297 -9.91267 -9.91264 -9.91251 -9.91249 -9.91222 -9.91219 -9.91192 -9.91190 -9.90404 -9.90401 -9.90206 -9.90205 -9.89915 -9.89913 -9.89869 -9.89868 -9.89592 -9.89588 -0.96711 -0.94213 -0.91347 -0.90537 -0.84597 -0.84596 -0.79557 -0.79382 -0.77368 -0.77360 -0.75317 -0.75207 -0.69466 -0.69146 -0.68072 -0.68070 -0.67165 -0.67086 -0.66809 -0.66587 -0.61429 -0.59304 -0.56838 -0.56130 -0.55418 -0.55342 -0.54781 -0.54554 -0.54489 -0.52808 -0.52501 -0.51752 -0.49121 -0.48649 -0.47683 -0.47481 -0.47300 -0.46898 -0.46206 -0.44547 -0.42957 -0.42393 -0.41874 -0.41115 -0.40954 -0.39878 -0.39327 -0.39259 -0.38388 -0.38274 -0.37913 -0.37869 -0.37812 -0.37785 -0.37024 -0.36890 -0.36808 -0.36286 -0.34436 -0.34240 -0.34157 -0.33343 -0.33319 -0.32899 -0.32860 -0.31849 -0.31438 -0.31400 -0.30870 -0.30366 -0.29685 -0.29428 -0.29344 -0.27449 -0.27252 -0.24610 -0.23916 -0.23796 -0.23316 -0.23206 -0.22159 -0.22155 -0.21944 -0.21318 -0.21156 -0.20774 -0.18418 -0.16585 -0.16490</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="283">-0.08807 -0.06836 -0.05083 -0.04580 -0.04565 -0.04149 -0.03291 -0.02853 -0.02732 0.02023 0.02444 0.05381 0.05383 0.05651 0.08517 0.08524 0.08975 0.09167 0.10031 0.10098 0.10202 0.10242 0.10714 0.11382 0.11813 0.11856 0.12697 0.12901 0.13307 0.14009 0.14023 0.14106 0.14151 0.14908 0.15429 0.15540 0.15805 0.15851 0.16065 0.16305 0.16874 0.17017 0.17297 0.18401 0.18683 0.19599 0.19661 0.20366 0.20987 0.21322 0.21366 0.22099 0.22105 0.22520 0.22913 0.24594 0.24825 0.25416 0.25936 0.26011 0.26658 0.27264 0.27431 0.27836 0.28057 0.28061 0.28809 0.28850 0.29577 0.29699 0.29724 0.29783 0.30682 0.30743 0.31055 0.31383 0.31609 0.32146 0.32383 0.33478 0.33645 0.33660 0.33743 0.34436 0.34502 0.35345 0.35555 0.35821 0.35920 0.36173 0.36522 0.36823 0.36839 0.36954 0.37038 0.37087 0.37107 0.37849 0.37877 0.38319 0.38737 0.38817 0.39510 0.39572 0.40152 0.40447 0.40985 0.40999 0.41308 0.41676 0.41924 0.42154 0.42869 0.43321 0.43532 0.43569 0.43625 0.44403 0.44590 0.44611 0.44925 0.45058 0.45257 0.45444 0.45624 0.46276 0.47417 0.47692 0.48116 0.48183 0.50037 0.50102 0.50532 0.52300 0.52486 0.52935 0.53072 0.53704 0.54401 0.55309 0.55596 0.55656 0.55900 0.56387 0.57919 0.58864 0.58890 0.60616 0.60696 0.61503 0.62165 0.62366 0.62674 0.63196 0.63733 0.63938 0.64549 0.65428 0.65439 0.66257 0.66508 0.67444 0.67750 0.68714 0.69516 0.69838 0.70285 0.70631 0.71106 0.71447 0.73507 0.75153 0.76070 0.76315 0.76380 0.78118 0.78376 0.80052 0.80478 0.80613 0.83061 0.83868 0.85310 0.85813 0.86990 0.88449 0.89425 0.90159 0.90636 0.91174 0.91648 0.91794 0.92025 0.93051 0.93950 0.94059 0.95395 0.96264 0.97470 0.97573 0.98358 0.99150 1.00534 1.01019 1.01881 1.02667 1.03449 1.04559 1.04879 1.06032 1.06390 1.07898 1.09473 1.10551 1.10626 1.12459 1.13139 1.14288 1.15548 1.16658 1.16775 1.20061 1.20828 1.21560 1.22027 1.23518 1.23819 1.24709 1.25040 1.26477 1.26752 1.31727 1.32914 1.38565 1.39113 1.40045 1.40532 1.42684 1.43185 1.48598 1.48619 1.49404 1.49442 1.53962 1.58763 1.65114 1.73753 22.27819 22.27891 22.33804 22.41503 22.41601 22.53112 22.53220 22.54955 22.55011 22.55081 22.57352 22.57400 22.58375 22.58386 22.61901 22.61924 22.65351 22.65381 22.67164 22.67201 22.72301 22.72381 22.72672 22.72804 22.77158 22.77213 22.79293 22.79329 31.46073 31.46794 31.48660 31.48666 31.55675 31.58652 41.54298 41.56831</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O 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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.245501 -0.245577 -0.001255 -0.001048 -0.375753 -0.375506 -0.688174 -0.688234 0.328974 0.328966 -0.044620 -0.045112 0.248877 0.248177 -0.352357 -0.351860 -0.363901 -0.363708 -0.372655 -0.372530 -0.389081 -0.388654 0.498546 0.498697 -0.435071 -0.435262 -0.420676 -0.420756 -0.222066 -0.222001 -0.213627 -0.213499 -0.233426 -0.233362 0.103362 0.103424 0.246710 0.246573 0.284978 0.284962 0.260820 0.260632 0.266560 0.266444 0.217038 0.217109 0.219020 0.219006 0.230029 0.230031 0.232401 0.232413 0.232000 0.231974 0.371798 0.371735 0.307600 0.309404 0.307603 0.309409</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.245501 -0.245577 -0.001255 -0.001048 -0.003954 -0.003771 -0.071169 -0.071222 0.328974 0.328966 -0.044620 -0.045112 0.248877 0.248177 -0.105647 -0.105287 -0.078923 -0.078746 -0.111836 -0.111898 -0.122521 -0.122210 0.498546 0.498697 -0.218034 -0.218153 -0.201656 -0.201750 0.007963 0.008030 0.018774 0.018913 -0.001427 -0.001388 0.103362 0.103424</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">2.47481113e-03 2.68680065e-03 -1.56663901e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.66091865e+02 6.21565816e+01 4.41596182e+02 3.88610467e-01 7.75981241e-02 2.01959628e+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">-3.7934 -0.0012 -0.0008 0.0013 0.6932 3.8659 9.6011 15.7450 16.2292</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">9.5978 15.6825 16.1878 31.8283 33.8218 44.2709 45.9709 51.5473 55.1490 58.8657 64.1416 67.9398 74.1485 113.1999 135.1542 136.8450 137.4901 187.6504 188.9287 208.3094 235.7077 247.8501 248.8603 267.5284 274.3608 276.6521 287.9537 347.6217 358.9219 378.0470 385.9995 388.1649 389.4565 392.8874 396.5467 396.9109 399.8892 401.4199 412.3074 413.2775 419.1645 450.8545 454.2700 502.9077 515.4244 522.6536 527.6077 558.7758 583.7221 593.8075 609.6858 609.7643 612.9542 635.9085 636.4225 654.0524 654.3807 685.8239 701.3286 706.1648 709.6076 738.3937 740.0267 760.5222 770.3207 776.9079 791.4964 792.2652 817.4656 817.8089 819.2339 819.3849 838.1289 840.6453 841.8351 864.2708 864.6067 901.3365 917.9765 935.1442 944.0158 955.8214 955.9469 984.7120 984.9068 987.0969 987.4833 988.3231 988.4255 989.1842 999.0771 1000.0719 1000.9440 1005.3001 1014.7423 1018.2403 1021.0909 1027.2547 1035.1357 1069.6080 1080.7141 1081.7411 1134.7465 1134.9287 1159.6334 1172.6813 1174.3650 1174.4118 1182.7126 1188.6808 1191.3294 1191.5600 1196.6442 1200.6222 1307.4736 1307.7923 1313.6140 1313.8067 1319.0201 1319.5932 1338.3585 1338.9660 1370.8479 1370.9553 1379.8725 1380.2657 1428.4629 1429.8244 1444.4633 1444.8639 1470.2029 1476.1902 1477.8264 1484.2227 1510.2371 1510.7405 1522.1614 1526.0292 1568.6663 1568.7304 1582.5335 1582.7033 1607.6262 1607.6952 1616.3590 1626.8707 1630.5303 1631.3111 1643.9782 1644.7588 3119.3978 3119.6021 3122.2239 3122.5356 3126.5428 3126.6172 3130.8854 3131.0515 3142.6681 3142.7023 3152.1555 3152.3103 3153.2928 3153.3655 3165.5240 3165.6854 3167.5916 3167.6254 3329.7392 3330.3296 3561.7789 3561.9649 3702.2108 3702.2141</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">5.7433 6.0706 6.5752 4.2902 3.7182 5.1805 7.1706 4.8267 7.0312 4.4731 4.2662 4.6701 6.1040 7.1324 6.9185 6.4777 6.4174 5.7023 5.5843 6.7078 4.8059 6.0265 8.1073 5.0497 5.5247 5.5913 5.0634 4.7641 4.9274 2.7389 2.5053 1.4170 1.5673 3.3490 1.0327 1.0813 2.8391 2.9584 3.0529 3.0695 8.7127 4.6250 4.5245 5.0754 2.8443 3.6858 7.5973 5.3669 5.3044 5.4711 6.1723 6.1117 6.1186 6.8600 6.8261 4.5056 4.5290 6.4983 3.6955 1.7193 1.9483 3.6982 3.9785 7.3010 2.1835 2.2493 1.1447 1.2220 3.8885 3.2525 1.4288 1.5250 3.4024 1.7313 2.4222 1.2426 1.2420 5.8533 2.6769 1.4785 2.0603 1.3413 1.3408 1.4377 1.4246 1.6409 1.3888 5.3191 5.1358 3.1796 2.3441 1.4724 1.4207 2.4277 2.4512 1.4542 2.0532 2.3027 2.5515 4.3685 1.6187 1.7058 1.2249 1.2290 3.0590 2.1759 1.0542 1.0644 1.6268 1.5636 1.1436 1.1338 1.5341 2.1148 1.7213 1.6948 1.5483 1.5505 1.5652 1.5811 4.3002 4.3690 6.8194 6.8065 4.2930 4.3459 2.2624 2.2472 4.4507 4.4331 2.3283 2.2765 2.1878 1.9068 7.8611 5.0278 3.3181 3.5778 6.6960 6.6797 5.9849 5.9807 6.0065 6.0082 6.8560 9.6845 3.2111 3.0348 1.4251 1.4970 1.0888 1.0887 1.0891 1.0891 1.0850 1.0850 1.0881 1.0881 1.0922 1.0923 1.0952 1.0953 1.0960 1.0959 1.0951 1.0950 1.1016 1.1016 1.0746 1.0754 1.0449 1.0449 1.1040 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0003 0.0009 0.0010 0.0026 0.0025 0.0060 0.0089 0.0076 0.0126 0.0091 0.0103 0.0127 0.0198 0.0538 0.0745 0.0715 0.0715 0.1183 0.1174 0.1715 0.1573 0.2181 0.2958 0.2129 0.2450 0.2521 0.2474 0.3392 0.3740 0.2306 0.2199 0.1258 0.1401 0.3046 0.0957 0.1004 0.2675 0.2809 0.3058 0.3089 0.9019 0.5539 0.5501 0.7563 0.4452 0.5932 1.2460 0.9873 1.0649 1.1366 1.3518 1.3389 1.3544 1.6344 1.6290 1.1356 1.1426 1.8008 1.0710 0.5052 0.5780 1.1880 1.2837 2.4880 0.7634 0.7999 0.4225 0.4519 1.5310 1.2817 0.5650 0.6033 1.4082 0.7208 1.0114 0.5469 0.5470 2.8017 1.3291 0.7618 1.0818 0.7220 0.7219 0.8214 0.8142 0.9420 0.7979 3.0612 2.9563 1.8330 1.3785 0.8676 0.8386 1.4456 1.4871 0.8884 1.2613 1.4317 1.6108 2.9446 1.1139 1.1760 0.9293 0.9327 2.4236 1.7630 0.8566 0.8650 1.3407 1.3017 0.9563 0.9485 1.2943 1.7961 1.7337 1.7078 1.5742 1.5768 1.6045 1.6221 4.5382 4.6150 7.5505 7.5373 4.8161 4.8782 2.7199 2.7068 5.4713 5.4526 2.9652 2.9228 2.8152 2.4749 10.5638 6.7610 4.5296 4.9090 9.7079 9.6851 8.8310 8.8268 9.1463 9.1495 10.5534 15.1019 5.0300 4.7584 2.2693 2.3861 6.2420 6.2426 6.2553 6.2567 6.2492 6.2493 6.2842 6.2849 6.3558 6.3561 6.4113 6.4125 6.4208 6.4206 6.4651 6.4655 6.5125 6.5127 7.0199 7.0274 7.8099 7.8112 8.9155 8.9155</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.2015 1.0034 3.1685 0.6051 0.2574 0.6975 0.0324 0.0763 0.0325 1.8625 0.3301 0.6246 0.2311 8.0306 9.3716 0.9816 10.4712 0.2645 1.0088 0.3222 13.8638 0.4320 0.5629 0.3525 16.3145 0.6707 0.9778 59.9084 96.3994 15.5112 89.9236 432.3405 21.9495 12.4669 28.2796 2.0971 2.2592 5.8197 0.0038 0.9886 0.0083 0.3128 6.7224 0.3002 0.9201 16.8582 0.0195 14.2304 0.0078 30.2973 1.8528 1.2661 0.7155 0.2722 0.8355 4.2706 26.2104 3.0074 8.3839 96.5986 32.1227 5.7071 4.3801 0.3422 33.6995 17.9615 80.8941 4.5161 9.7991 7.4566 8.5169 10.2528 109.4094 135.4104 92.3573 2.4962 1.1811 0.2748 9.4954 0.0512 30.3528 0.4528 0.4042 0.3923 0.3661 0.5243 4.6116 4.8242 0.1862 0.6197 0.6957 0.1201 0.7216 0.4579 66.5235 0.0300 41.4705 0.0523 44.6772 0.6593 9.1768 13.1522 26.6885 1.3174 2.8307 0.0433 0.1043 0.0151 250.8925 0.0375 1.1664 5.7989 69.7488 0.0194 17.9636 0.6063 39.2153 0.3480 60.0794 1.0427 395.6193 10.3638 4.2386 4.2707 14.9247 0.7712 78.3810 12.2493 114.1181 4.0940 1714.5270 0.2103 178.8058 0.3475 0.6371 1.0303 0.2031 52.4559 23.9406 7.2860 14.3136 3.6238 15.3912 0.0255 1000.6332 0.4323 222.4724 0.5269 877.9054 1.3170 15.0258 15.1203 48.8989 36.2613 2.3521 1.9882 0.1672 0.1694 16.0835 12.4478 16.1294 16.7143 27.6487 25.7513 7.6758 6.8575 37.1285 7.4761 5.8236 69.5790 355.0095 0.8206 13.1506 29.6735</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H24N6O2/c29-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)31-33-27(35)28(36)34-32-26(20-9-5-2-6-10-20)22-13-17-24(30)18-14-22/h1-18,33-34H,29-30H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
