<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.04666"
                        y3="0.40241"
                        z3="-2.79296"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5179"
                        y3="3.28725"
                        z3="-0.01602"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.32137"
                        y3="-0.09617"
                        z3="0.54674"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.00135"
                        y3="1.44184"
                        z3="0.43864"/>
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                        id="a5"
                        x3="-0.52558"
                        y3="-0.7287"
                        z3="-0.59649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98962"
                        y3="1.53488"
                        z3="-0.75128"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4173"
                        y3="0.40389"
                        z3="-1.66371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.99695"
                        y3="-0.51992"
                        z3="-0.2316"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.26887"
                        y3="0.8137"
                        z3="-0.31977"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8204"
                        y3="-0.19113"
                        z3="0.32644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3558"
                        y3="2.10965"
                        z3="0.16021"/>
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                        id="a12"
                        x3="2.39808"
                        y3="1.02039"
                        z3="0.14759"/>
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                        id="a13"
                        x3="-2.87113"
                        y3="-1.63865"
                        z3="0.10515"/>
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                        x3="-3.51022"
                        y3="1.53904"
                        z3="-0.06571"/>
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                        x3="2.45764"
                        y3="-1.51308"
                        z3="0.31175"/>
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                        x3="3.8145"
                        y3="1.3347"
                        z3="-0.04158"/>
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                        x3="-4.20329"
                        y3="-1.66132"
                        z3="-0.34431"/>
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                        x3="-2.38262"
                        y3="-2.7104"
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                        z3="-0.98678"/>
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                        z3="1.41552"/>
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                        x3="3.1792"
                        y3="-1.92557"
                        z3="-0.82096"/>
                  <atom elementType="C"
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                        x3="4.19855"
                        y3="2.36499"
                        z3="-0.91847"/>
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                        x3="4.80241"
                        y3="0.61804"
                        z3="0.65708"/>
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                        x3="-5.03249"
                        y3="-2.73885"
                        z3="-0.02518"/>
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                        z3="1.19214"/>
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                        y3="1.99832"
                        z3="1.35794"/>
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                        x3="-5.15768"
                        y3="3.19145"
                        z3="-0.73256"/>
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                        x3="2.93458"
                        y3="-3.63511"
                        z3="1.38308"/>
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                        y3="-3.19185"
                        z3="-0.84785"/>
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                        x3="-4.54373"
                        y3="-3.79976"
                        z3="0.74384"/>
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                        id="a32"
                        x3="-5.88145"
                        y3="2.94762"
                        z3="0.43913"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.55079"
                        y3="2.65938"
                        z3="-1.10381"/>
                  <atom elementType="C"
                        id="a34"
                        x3="6.15274"
                        y3="0.92079"
                        z3="0.46881"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.64739"
                        y3="-4.0472"
                        z3="0.25232"/>
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                        id="a36"
                        x3="6.53027"
                        y3="1.93803"
                        z3="-0.41345"/>
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                        id="a37"
                        x3="0.03565"
                        y3="-0.51852"
                        z3="1.5301"/>
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                        id="a38"
                        x3="-0.44565"
                        y3="1.85836"
                        z3="1.36236"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.22919"
                        y3="-1.73757"
                        z3="-0.90142"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.1016"
                        y3="2.53532"
                        z3="-1.18357"/>
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                        id="a41"
                        x3="-4.58804"
                        y3="-0.83557"
                        z3="-0.94409"/>
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                        id="a42"
                        x3="-1.35164"
                        y3="-2.70534"
                        z3="1.2229"/>
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                        id="a43"
                        x3="-3.8886"
                        y3="0.54908"
                        z3="1.82204"/>
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                        id="a44"
                        x3="-3.41691"
                        y3="2.68556"
                        z3="-1.90247"/>
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                        id="a45"
                        x3="1.78794"
                        y3="-2.0545"
                        z3="2.29976"/>
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                        id="a46"
                        x3="3.2797"
                        y3="-1.25379"
                        z3="-1.67516"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.43652"
                        y3="2.94496"
                        z3="-1.44318"/>
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                        id="a48"
                        x3="4.51553"
                        y3="-0.1740"
                        z3="1.34762"/>
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                        id="a49"
                        x3="-6.06295"
                        y3="-2.75162"
                        z3="-0.37808"/>
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                        id="a50"
                        x3="-2.83677"
                        y3="-4.60906"
                        z3="1.78944"/>
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                        x3="-5.9849"
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                        z3="2.27047"/>
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                        id="a52"
                        x3="-5.51559"
                        y3="3.92922"
                        z3="-1.44962"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.84514"
                        y3="-4.29955"
                        z3="2.24133"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.32489"
                        y3="-3.51114"
                        z3="-1.7285"/>
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                        id="a55"
                        x3="-5.1923"
                        y3="-4.63814"
                        z3="0.99133"/>
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                        id="a56"
                        x3="-6.80082"
                        y3="3.49623"
                        z3="0.63585"/>
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                        id="a57"
                        x3="5.84124"
                        y3="3.45703"
                        z3="-1.78603"/>
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                        id="a58"
                        x3="6.91293"
                        y3="0.36233"
                        z3="1.01219"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.10941"
                        y3="-5.0330"
                        z3="0.22896"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.58307"
                        y3="2.17058"
                        z3="-0.55964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <formula concise="C34H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.36259999999965</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/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,35,36,25,26,27,28,29,30,33,34,17,18,19,20,21,22,23,24,13,14,15,16,8,9,10,12,3,5,6,4,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.3,34.3,35.1,36.1/rA:60O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s6s8;s3;s2s4;s10s11;s8;s9;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25s26;s27s28;s23;s24;s29s30;s33s34;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-26168.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=000252954.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">000252954</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 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 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 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 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 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 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="66">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 R64 R65 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 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 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">7 11 4 5 10 37 6 11 38 7 8 39 7 9 40 9 13 14 12 15 12 16 17 18 19 20 21 22 23 24 25 41 26 42 27 43 28 44 29 45 30 46 33 47 34 48 31 49 31 50 32 51 32 52 35 53 35 54 55 56 36 57 36 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.1885 1.2017 1.5747 1.557 1.5181 1.1077 1.5513 1.5356 1.1075 1.56 1.5303 1.0948 1.5618 1.5306 1.0956 1.3639 1.4592 1.46 1.3541 1.4676 1.5076 1.4632 1.4061 1.4064 1.4059 1.4053 1.4043 1.4049 1.4064 1.4063 1.3966 1.0907 1.3965 1.0885 1.3965 1.0897 1.3969 1.0893 1.3971 1.0882 1.3968 1.0913 1.3963 1.092 1.3966 1.0893 1.3985 1.0893 1.3988 1.0889 1.3988 1.0891 1.3986 1.0893 1.3988 1.0891 1.3988 1.0897 1.0885 1.0885 1.3987 1.0891 1.3985 1.0886 1.0889 1.088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 5 5 10 3 3 3 6 6 11 3 3 3 7 7 8 4 4 4 7 7 9 1 1 5 5 5 9 6 6 8 3 3 12 2 2 4 10 10 11 8 8 17 9 9 19 10 10 21 12 12 23 13 13 25 13 13 26 14 14 27 14 14 28 15 15 29 15 15 30 16 16 33 16 16 34 17 17 31 18 18 31 19 19 32 20 20 32 21 21 35 22 22 35 25 25 26 27 27 28 23 23 36 24 24 36 29 29 30 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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="114">5 10 37 10 37 37 6 11 38 11 38 38 7 8 39 8 39 39 7 9 40 9 40 40 5 6 6 9 13 13 8 14 14 12 15 15 4 12 12 11 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 33 47 47 34 48 48 31 49 49 31 50 50 32 51 51 32 52 52 35 53 53 35 54 54 26 55 55 28 56 56 36 57 57 36 58 58 30 59 59 34 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">103.6406 104.5845 112.3914 113.9007 110.8925 111.0801 103.9492 104.9489 113.0855 113.4707 111.0618 110.1005 99.7654 107.0088 115.5683 97.5165 117.3677 116.9002 99.8227 106.8211 115.0061 97.456 117.9181 117.1338 132.1257 132.0875 95.7765 108.0405 121.7676 130.1762 108.1982 121.7073 130.0934 112.6107 119.1139 128.27 124.8719 127.8441 107.2834 110.511 128.4823 121.0065 120.4097 120.1509 119.4371 120.0898 120.288 119.6204 120.4094 119.7054 119.8808 120.1542 120.421 119.4231 120.126 119.8523 120.0217 120.1113 120.0492 119.8395 120.0348 119.8041 120.1608 119.9976 120.0999 119.9013 119.8678 120.199 119.9298 119.8837 119.8421 120.274 120.1115 119.8763 120.0057 120.117 120.0326 119.8503 120.2279 119.7809 119.9911 120.2324 119.8465 119.9209 120.2021 119.829 119.969 120.2379 119.7943 119.9677 120.2022 119.8527 119.9451 120.1859 119.7758 120.0381 119.8643 120.0724 120.0632 119.9066 120.0539 120.0395 120.2616 119.7269 120.011 120.2484 119.781 119.9705 119.9781 120.0177 120.0041 119.8335 120.0697 120.0964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="187">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="187">5 5 5 10 10 10 37 37 37 4 4 4 10 10 10 37 37 37 4 4 5 5 37 37 3 3 3 11 11 11 38 38 38 3 3 6 6 38 38 3 3 8 8 39 39 3 3 7 7 39 39 4 4 9 9 40 40 4 4 7 7 40 40 5 5 13 13 5 5 9 9 6 6 8 8 3 3 15 15 3 3 12 12 2 2 4 4 10 10 11 11 8 8 18 18 8 8 17 17 9 9 20 20 9 9 19 19 10 10 22 22 10 10 21 21 12 12 24 24 12 12 23 23 13 13 41 41 13 13 42 42 14 14 43 43 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 23 23 57 57 24 24 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="187">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="187">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="187">6 11 38 6 11 38 6 11 38 7 8 39 7 8 39 7 8 39 12 15 12 15 12 15 7 9 40 7 9 40 7 9 40 2 12 2 12 2 12 1 6 1 6 1 6 9 13 9 13 9 13 1 5 1 5 1 5 8 14 8 14 8 14 6 14 6 14 17 18 17 18 19 20 19 20 11 16 11 16 21 22 21 22 10 16 10 16 23 24 23 24 25 41 25 41 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 33 47 33 47 34 48 34 48 31 49 31 49 31 50 31 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 36 57 36 57 36 58 36 58 26 55 26 55 25 55 25 55 28 56 28 56 27 56 27 56 30 59 30 59 29 59 29 59 34 60 34 60 33 60 33 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="187">-0.0992 -119.5105 120.4582 119.5004 0.0891 -119.9422 -119.8924 120.6963 0.665 35.2611 -65.7765 162.0909 -77.7532 -178.7908 49.0766 156.072 55.0344 -77.0982 1.5158 -177.7127 113.9636 -65.2649 -119.9601 60.8114 -35.0574 65.891 -162.2921 78.3722 179.3206 -48.8625 -156.9681 -56.0197 75.7972 178.2657 -1.4577 65.4392 -114.2841 -59.7376 120.539 124.5682 -56.5212 -126.6419 52.2687 -1.0383 177.8724 68.591 -112.7106 -34.0753 144.6232 -160.0115 18.6869 -124.5925 56.4962 126.8139 -52.0974 0.6649 -178.2464 -68.9943 110.6625 33.6743 -146.669 160.3771 -19.9662 0.2198 -179.3985 -178.3319 2.0498 -140.5321 38.9059 37.8481 -142.714 -131.7126 47.7844 47.8611 -132.6418 -2.5425 177.5624 176.599 -3.2961 -57.293 121.9353 123.6142 -57.1576 -177.2064 2.6978 2.5062 -177.5896 143.1634 -37.3002 -36.722 142.8145 179.6188 -0.3189 0.1769 -179.7608 -179.8073 0.2701 -0.3639 179.7135 179.2845 -0.8999 -0.2159 179.5997 -179.4977 0.8965 0.0017 -179.604 179.2405 -1.4292 0.0136 179.3439 -178.921 1.2637 0.3114 -179.5039 -179.6541 1.2697 0.8049 -178.2714 179.8169 -0.2618 -0.6433 179.278 0.0771 -179.8717 -179.9853 0.0659 0.2981 -179.8578 -179.7792 0.0649 0.2166 -179.8098 -179.5984 0.3753 0.2129 -179.891 179.8194 -0.2844 -0.3163 179.6688 -179.6483 0.3367 -0.3353 179.8165 179.4792 -0.369 -0.3889 179.8642 178.6861 -1.0608 0.0647 -179.9786 -179.8567 0.1 -0.1456 179.9808 179.8031 -0.0705 -0.0423 179.8313 -179.8863 -0.0127 -0.0021 -179.9736 -179.9757 0.0528 -0.2133 179.7582 179.8907 -0.1378 0.2938 -179.7938 -179.6912 0.2211 0.0335 -179.8789 179.8813 -0.0311 -0.1949 -179.9515 179.5513 -0.2053 0.3572 -179.8862 -179.5994 0.1572</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="187">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</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= 28229 LenP2D= 84784.</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= 5.36D-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 11 out of a maximum of 360</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00426 0.00483 0.00718 0.00918 0.01023 0.01142 0.01265 0.01292 0.01442 0.01645 0.01712 0.01782 0.01796 0.01986 0.01993 0.02022 0.02028 0.02040 0.02053 0.02058 0.02068 0.02071 0.02073 0.02075 0.02079 0.02100 0.02102 0.02102 0.02104 0.02104 0.02105 0.02106 0.02108 0.02112 0.02114 0.02114 0.02115 0.02117 0.02119 0.02119 0.02121 0.02122 0.02122 0.02123 0.02124 0.02247 0.02346 0.02531 0.02712 0.02926 0.03496 0.04051 0.04430 0.04634 0.05134 0.05188 0.05335 0.05700 0.06497 0.07936 0.08142 0.09750 0.11865 0.12293 0.15835 0.15962 0.15991 0.15995 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16026 0.16038 0.16044 0.17058 0.19945 0.21261 0.21962 0.21974 0.21999 0.22000 0.22001 0.22003 0.22006 0.22029 0.22656 0.22776 0.23344 0.23478 0.23604 0.23687 0.23938 0.24251 0.24833 0.24940 0.24974 0.24996 0.25017 0.25144 0.25294 0.26763 0.27698 0.28019 0.29215 0.29550 0.30492 0.32822 0.32872 0.33100 0.33539 0.34179 0.34292 0.34606 0.34742 0.34820 0.34851 0.34894 0.34898 0.34908 0.34918 0.34921 0.34927 0.34935 0.34943 0.34975 0.34982 0.34989 0.35000 0.35016 0.35035 0.35184 0.35317 0.36288 0.37018 0.37587 0.38367 0.41327 0.41390 0.41503 0.41595 0.41600 0.41610 0.41660 0.41772 0.44891 0.44953 0.45029 0.45177 0.45281 0.45307 0.45356 0.45796 0.45852 0.45913 0.45941 0.45984 0.46129 0.46177 0.46211 0.47470 0.51053 0.53416 0.79975 1.07238</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.59012946D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099113 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="367">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 R64 R65 R66 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="367">2.34402 2.38316 2.94998 2.99154 2.89283 2.08724 2.97804 2.90828 2.08415 2.93959 2.90358 2.07327 2.93631 2.90396 2.07356 2.63491 2.78939 2.79413 2.62375 2.79754 2.83055 2.80151 2.69473 2.69343 2.69346 2.69086 2.69248 2.69281 2.68751 2.68961 2.66194 2.06783 2.66634 2.07189 2.66340 2.06951 2.66673 2.07097 2.66617 2.07195 2.66233 2.06750 2.66826 2.06636 2.66364 2.06997 2.67610 2.07066 2.67125 2.07075 2.67475 2.07080 2.67208 2.07045 2.67212 2.07042 2.67533 2.06994 2.07030 2.07029 2.67153 2.07042 2.67518 2.07076 2.07029 2.07086 1.81008 1.83355 1.96946 1.98448 1.91330 1.94840 1.81463 1.83093 2.00149 1.98069 1.92098 1.91393 1.73609 1.89552 2.01636 1.69384 2.03874 2.03636 1.73903 1.87407 1.98528 1.70542 2.06349 2.05255 2.29896 2.30255 1.68130 1.87341 2.11829 2.28958 1.87734 2.12022 2.28276 1.95531 2.08455 2.24178 2.16929 2.21736 1.89653 1.90709 2.25390 2.12141 2.13061 2.09226 2.05931 2.11377 2.10654 2.06191 2.10050 2.11695 2.06467 2.10182 2.10949 2.07097 2.10916 2.08472 2.08915 2.11374 2.08607 2.08338 2.10962 2.08344 2.09006 2.11058 2.08926 2.08315 2.11050 2.08964 2.08260 2.10671 2.08286 2.09345 2.10288 2.08520 2.09509 2.10714 2.08469 2.09130 2.10281 2.08666 2.09365 2.09765 2.09066 2.09486 2.10085 2.08767 2.09463 2.09957 2.08804 2.09557 2.09652 2.09115 2.09552 2.10128 2.08721 2.09469 2.08346 2.09960 2.10006 2.08368 2.09988 2.09959 2.10106 2.08695 2.09514 2.09759 2.08963 2.09594 2.08642 2.09844 2.09831 2.08644 2.09879 2.09791 0.00002 -2.08421 2.09829 2.08762 0.00338 -2.09730 -2.06902 2.12994 0.02926 0.60947 -1.14989 2.80691 -1.37185 -3.13122 0.82559 2.71685 0.95749 -1.36890 0.02801 -3.05889 1.99524 -1.09166 -2.11220 1.08409 -0.61062 1.15725 -2.82352 1.36851 3.13639 -0.84438 -2.76245 -0.99457 1.30784 3.11094 -0.03093 1.14164 -2.00023 -1.01445 2.12687 2.18356 -0.98542 -2.17494 0.93927 0.00156 3.11576 1.16312 -2.03759 -0.62598 2.45650 -2.80420 0.27828 -2.18179 0.98727 2.19568 -0.91844 -0.02286 -3.13698 -1.22923 1.83928 0.56280 -2.65187 2.78895 -0.42573 0.04067 -3.01858 -3.03385 0.19009 -2.57225 0.52006 0.49434 -2.69654 -2.40414 0.68929 0.64537 -2.54439 -0.04866 3.05014 3.03211 -0.15228 -0.65317 2.43794 2.55316 -0.63891 -3.09204 0.08849 0.04983 -3.05281 2.46127 -0.72659 -0.72772 2.36759 3.11283 -0.01007 0.01963 -3.10327 -3.11813 0.02700 -0.02383 3.12130 3.10728 -0.02225 0.01265 -3.11688 -3.11479 0.04777 -0.01996 -3.14058 3.11687 -0.05667 0.02426 3.13391 -3.10170 0.02033 -0.00958 3.11245 3.12238 -0.01456 0.02606 -3.11089 -3.11597 0.01354 -0.01985 3.10966 -0.00299 -3.13277 3.11986 -0.00992 0.01134 -3.13587 -3.13378 0.00219 0.00065 -3.13281 3.13013 -0.00333 0.01400 -3.13083 3.13469 -0.01013 -0.02112 3.12200 -3.13090 0.01222 -0.00826 3.12905 -3.13017 0.00715 -0.01458 3.13496 3.12234 -0.01130 0.00205 3.13635 -3.12742 0.00688 -0.01004 -3.13950 3.11969 -0.00976 0.00590 3.13535 -3.13005 -0.00060 -0.00701 -3.14085 3.12642 -0.00742 -0.00025 3.13360 -3.13859 -0.00475 0.00284 -3.13304 -3.14029 0.00702 0.01175 -3.13556 -3.12555 0.01033 -0.00362 -3.13554 3.12998 -0.00193 0.00986 -3.14141 -3.12441 0.00751</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000062 0.000009 0.005125 0.000991</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">-1.412145e-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="66">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 R64 R65 R66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 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 25 26 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">7 11 4 5 10 37 6 11 38 7 8 39 7 9 40 9 13 14 12 15 12 16 17 18 19 20 21 22 23 24 25 41 26 42 27 43 28 44 29 45 30 46 33 47 34 48 31 49 31 50 32 51 32 52 35 53 35 54 55 56 36 57 36 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="66">1.2404 1.2611 1.5611 1.5831 1.5308 1.1045 1.5759 1.539 1.1029 1.5556 1.5365 1.0971 1.5538 1.5367 1.0973 1.3943 1.4761 1.4786 1.3884 1.4804 1.4979 1.4825 1.426 1.4253 1.4253 1.4239 1.4248 1.425 1.4222 1.4233 1.4086 1.0942 1.411 1.0964 1.4094 1.0951 1.4112 1.0959 1.4109 1.0964 1.4088 1.0941 1.412 1.0935 1.4095 1.0954 1.4161 1.0957 1.4136 1.0958 1.4154 1.0958 1.414 1.0956 1.414 1.0956 1.4157 1.0954 1.0956 1.0956 1.4137 1.0956 1.4156 1.0958 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">4 4 4 5 5 10 3 3 3 6 6 11 3 3 3 7 7 8 4 4 4 7 7 9 1 1 5 5 5 9 6 6 8 3 3 12 2 2 4 10 10 11 8 8 17 9 9 19 10 10 21 12 12 23 13 13 25 13 13 26 14 14 27 14 14 28 15 15 29 15 15 30 16 16 33 16 16 34 17 17 31 18 18 31 19 19 32 20 20 32 21 21 35 22 22 35 25 25 26 27 27 28 23 23 36 24 24 36 29 29 30 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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="114">5 10 37 10 37 37 6 11 38 11 38 38 7 8 39 8 39 39 7 9 40 9 40 40 5 6 6 9 13 13 8 14 14 12 15 15 4 12 12 11 16 16 17 18 18 19 20 20 21 22 22 23 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 33 47 47 34 48 48 31 49 49 31 50 50 32 51 51 32 52 52 35 53 53 35 54 54 26 55 55 28 56 56 36 57 57 36 58 58 30 59 59 34 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="114">103.7102 105.0545 112.842 113.7025 109.6241 111.6354 103.9704 104.9048 114.6766 113.4851 110.0639 109.6599 99.4705 108.6054 115.529 97.05 116.8111 116.6751 99.6393 107.376 113.7483 97.7136 118.229 117.6022 131.7209 131.9262 96.3314 107.3387 121.3693 131.1835 107.5635 121.4796 130.7924 112.0311 119.4359 128.4447 124.2914 127.0455 108.6631 109.2683 129.1387 121.5479 122.075 119.8776 117.9895 121.1103 120.6956 118.1386 120.3499 121.2922 118.2968 120.4255 120.8648 118.658 120.8457 119.4459 119.6998 121.1082 119.5228 119.3687 120.8723 119.3725 119.7515 120.9275 119.706 119.3558 120.923 119.7278 119.3243 120.7056 119.3393 119.9456 120.4864 119.4732 120.0398 120.7301 119.4438 119.8225 120.4823 119.5567 119.9575 120.1865 119.7862 120.0265 120.3699 119.6148 120.0136 120.2964 119.6361 120.0673 120.1216 119.8139 120.0644 120.3945 119.5882 120.0168 119.3735 120.2983 120.3245 119.3863 120.3144 120.2978 120.3821 119.5734 120.0429 120.1832 119.7269 120.0886 119.5429 120.232 120.2243 119.5444 120.2517 120.2015</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="186">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">5 5 5 10 10 10 37 37 37 4 4 4 10 10 10 37 37 37 4 4 5 5 37 37 3 3 3 11 11 11 38 38 38 3 3 6 6 38 38 3 3 8 8 39 39 3 3 7 7 39 39 4 4 9 9 40 40 4 4 7 7 40 40 5 5 13 13 5 5 9 9 6 6 8 8 3 3 15 15 3 3 12 12 2 2 4 4 10 10 11 11 8 8 18 18 8 8 17 17 9 9 20 20 9 9 19 19 10 10 22 22 10 10 21 21 12 12 24 24 12 12 23 23 13 13 41 41 13 13 42 42 14 14 43 43 14 14 44 44 15 15 45 45 15 15 46 46 16 16 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 23 23 57 57 24 24 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="186">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="186">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="186">6 11 38 6 11 38 6 11 38 7 8 39 7 8 39 7 8 39 12 15 12 15 12 15 7 9 40 7 9 40 7 9 40 2 12 2 12 2 12 1 6 1 6 1 6 9 13 9 13 9 13 1 5 1 5 1 5 8 14 8 14 8 14 6 14 6 14 17 18 17 18 19 20 19 20 11 16 11 16 21 22 21 22 10 16 10 16 23 24 23 24 25 41 25 41 26 42 26 42 27 43 27 43 28 44 28 44 29 45 29 45 30 46 30 46 33 47 33 47 34 48 34 48 31 49 31 49 31 50 31 50 32 51 32 51 32 52 32 52 35 53 35 53 35 54 35 54 36 57 36 57 36 58 36 58 26 55 26 55 25 55 25 55 28 56 28 56 27 56 27 56 30 59 30 59 29 59 29 59 34 60 34 60 33 60 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="186">0.001 -119.4167 120.2233 119.6115 0.1938 -120.1662 -118.5459 122.0364 1.6764 34.9199 -65.8841 160.8239 -78.6014 -179.4054 47.3026 155.6639 54.8599 -78.4321 1.605 -175.2615 114.3189 -62.5476 -121.02 62.1135 -34.9862 66.3054 -161.7759 78.4101 179.7016 -48.3797 -158.2765 -56.9849 74.9338 178.2438 -1.772 65.4111 -114.6046 -58.1234 121.8608 125.1086 -56.4605 -124.6149 53.816 0.0891 178.5201 66.6416 -116.7455 -35.866 140.7469 -160.6688 15.9441 -125.0075 56.5666 125.8032 -52.6227 -1.31 -179.7359 -70.4298 105.3828 32.2462 -151.9412 159.7948 -24.3925 2.3301 -172.9518 -173.8266 10.8915 -147.3789 29.7973 28.3236 -154.5002 -137.7473 39.4932 36.9768 -145.7827 -2.7882 174.76 173.7271 -8.7248 -37.4239 139.6839 146.2856 -36.6066 -177.161 5.0704 2.8553 -174.9133 141.0207 -41.6307 -41.6954 135.6532 178.352 -0.5771 1.1247 -177.8044 -178.6559 1.5467 -1.3655 178.8371 178.0341 -1.2747 0.725 -178.5839 -178.4642 2.7372 -1.1434 -179.942 178.5833 -3.2468 1.3902 179.56 -177.7142 1.1647 -0.5487 178.3302 178.8995 -0.8342 1.4931 -178.2406 -178.5321 0.7759 -1.1376 178.1705 -0.1714 -179.4948 178.755 -0.5684 0.65 -179.6722 -179.5523 0.1255 0.0372 -179.4971 179.3434 -0.1908 0.802 -179.3832 179.6048 -0.5804 -1.2101 178.8774 -179.3872 0.7003 -0.4731 179.2816 -179.3453 0.4094 -0.8353 179.6203 178.8969 -0.6476 0.1175 179.6994 -179.188 0.3939 -0.5755 -179.8799 178.7451 -0.5593 0.3382 179.6424 -179.3388 -0.0346 -0.4015 -179.9576 179.1309 -0.4252 -0.0142 179.5419 -179.8282 -0.2721 0.1626 -179.51 -179.9251 0.4023 0.673 -179.6543 -179.0806 0.592 -0.2077 -179.653 179.3346 -0.1107 0.5649 -179.9895 -179.0155</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.046657"
                                 y3="0.402407"
                                 z3="-2.792963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.517902"
                                 y3="3.287246"
                                 z3="-0.016021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.321367"
                                 y3="-0.096173"
                                 z3="0.546739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.001349"
                                 y3="1.441838"
                                 z3="0.438636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.525579"
                                 y3="-0.728702"
                                 z3="-0.596486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.98962"
                                 y3="1.534883"
                                 z3="-0.75128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.417302"
                                 y3="0.403891"
                                 z3="-1.663713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.996952"
                                 y3="-0.519921"
                                 z3="-0.231604">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.268873"
                                 y3="0.813695"
                                 z3="-0.319771">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.820398"
                                 y3="-0.19113"
                                 z3="0.326437">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.355797"
                                 y3="2.109648"
                                 z3="0.160208">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398077"
                                 y3="1.020395"
                                 z3="0.147587">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.871133"
                                 y3="-1.638647"
                                 z3="0.105154">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.510221"
                                 y3="1.539037"
                                 z3="-0.065708">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.457642"
                                 y3="-1.513078"
                                 z3="0.311747">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.814504"
                                 y3="1.334696"
                                 z3="-0.041581">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.203285"
                                 y3="-1.661323"
                                 z3="-0.344306">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.382615"
                                 y3="-2.710404"
                                 z3="0.873718">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.242519"
                                 y3="1.293114"
                                 z3="1.10895">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.974688"
                                 y3="2.493439"
                                 z3="-0.986783">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.336632"
                                 y3="-2.372827"
                                 z3="1.415518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.179204"
                                 y3="-1.925569"
                                 z3="-0.820964">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.198553"
                                 y3="2.364986"
                                 z3="-0.91847">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.802408"
                                 y3="0.618043"
                                 z3="0.65708">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.032487"
                                 y3="-2.738849"
                                 z3="-0.025183">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.218838"
                                 y3="-3.782588"
                                 z3="1.192141">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.421898"
                                 y3="1.998319"
                                 z3="1.357942">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.157682"
                                 y3="3.191449"
                                 z3="-0.732564">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.934575"
                                 y3="-3.635106"
                                 z3="1.383076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.768165"
                                 y3="-3.191853"
                                 z3="-0.847851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.54373"
                                 y3="-3.799758"
                                 z3="0.743838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.881452"
                                 y3="2.947619"
                                 z3="0.439132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.550789"
                                 y3="2.659376"
                                 z3="-1.103807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.152736"
                                 y3="0.920793"
                                 z3="0.468806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.647392"
                                 y3="-4.047199"
                                 z3="0.252323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.530267"
                                 y3="1.938027"
                                 z3="-0.413451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.035651"
                                 y3="-0.51852"
                                 z3="1.530098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.445646"
                                 y3="1.858362"
                                 z3="1.362356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.229192"
                                 y3="-1.737565"
                                 z3="-0.901417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.101599"
                                 y3="2.535322"
                                 z3="-1.183569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.588036"
                                 y3="-0.835573"
                                 z3="-0.944086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.351638"
                                 y3="-2.705338"
                                 z3="1.222901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.888597"
                                 y3="0.549078"
                                 z3="1.822037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.416913"
                                 y3="2.685562"
                                 z3="-1.902466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.78794"
                                 y3="-2.054499"
                                 z3="2.299762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.2797"
                                 y3="-1.253791"
                                 z3="-1.675163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.436516"
                                 y3="2.944956"
                                 z3="-1.44318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.51553"
                                 y3="-0.173998"
                                 z3="1.347615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.062949"
                                 y3="-2.75162"
                                 z3="-0.37808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.836768"
                                 y3="-4.609063"
                                 z3="1.789436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.984898"
                                 y3="1.807358"
                                 z3="2.270467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.515588"
                                 y3="3.929217"
                                 z3="-1.449618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.845141"
                                 y3="-4.299546"
                                 z3="2.241328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.324895"
                                 y3="-3.511144"
                                 z3="-1.728498">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.192296"
                                 y3="-4.638136"
                                 z3="0.991329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.800822"
                                 y3="3.496226"
                                 z3="0.635849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.84124"
                                 y3="3.457031"
                                 z3="-1.786034">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.912931"
                                 y3="0.362328"
                                 z3="1.012193">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.109406"
                                 y3="-5.033002"
                                 z3="0.228955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.583067"
                                 y3="2.170581"
                                 z3="-0.559643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a36 a60" order="S"/>
                        </bondArray>
                        <formula concise="C34H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.36259999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,35,36,25,26,27,28,29,30,33,34,17,18,19,20,21,22,23,24,13,14,15,16,8,9,10,12,3,5,6,4,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.3,34.3,35.1,36.1/rA:60O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s6s8;s3;s2s4;s10s11;s8;s9;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25s26;s27s28;s23;s24;s29s30;s33s34;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1827158 0.0773874 0.0591066</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                           <bond atomRefs2="a36 a60" order="S"/>
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                        <formula concise="C34H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.36259999999965</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H">
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                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1735439 0.0767136 0.0575564</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= 379 380 380 380 382 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="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= 28049 LenP2D= 84069.</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= 5.32D-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= 375 375 375 375 376 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">-1457.97272105619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.13946436292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166743306729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.24362961081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104165247887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.08082872532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.162800885486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.36605359121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.285224865890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.45288672526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086833134053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47266001904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019773293773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47369240461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001032385571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47385965981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167255203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47390287606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043216245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47343161647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000471259582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368196795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250351477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47367064940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011318555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368279324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012143842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368327772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368328753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368328825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368328832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47368328828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1458.47368329</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">1.452745827028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.051006769723e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.039506101027e+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">-4.79534851e-01 -1.50259189e+00 1.05711028e+00</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 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 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">0.025694191 -0.000524220 -0.079681246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012048636 0.084429918 -0.011993086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000797253 0.009125643 0.007479387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236214 -0.006684123 0.010315922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002928390 -0.002893812 0.001536221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004059625 0.000073734 -0.005376889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024313107 0.000778004 0.076251677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010054636 -0.013936661 -0.001502334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394928 0.014566554 -0.008626005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013413689 -0.010890387 0.007957787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011537290 -0.082072450 0.012562725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557556 0.022016813 -0.006126302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002633197 0.008196062 -0.002289213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005981918 -0.005272756 0.000949818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865642 0.008941432 -0.001705440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005720736 -0.003511541 0.000671985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007517335 0.003183638 -0.003778343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402372 -0.002702279 0.000856189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305820 -0.003523698 0.006258247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002504022 0.004424331 -0.004475724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004788396 -0.001233803 0.004105038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003292590 0.002606796 -0.007556132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006128594 0.007427923 -0.005423058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002263371 -0.004847858 0.004430724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009307842 0.002413528 -0.004254360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004403248 -0.007833311 0.005829173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312230 -0.003112609 0.008823244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002775584 0.007065127 -0.007689079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001057394 -0.006305942 0.008820113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973453 -0.001671917 -0.009418985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153216 -0.009046647 0.003377467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009823322 0.005704184 0.001865076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506961 0.007251041 -0.006379995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005351313 -0.006486670 0.006207953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004917262 -0.010381073 0.000053507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010074335 0.002906035 -0.002173233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538630 -0.000547285 -0.001992504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000940214 0.000474218 -0.002813668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000097293 -0.001978014 -0.000788995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000396044 0.001673011 -0.000260809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188082 0.001334548 -0.001893047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985693 0.000203599 0.001272072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758972 -0.002014954 0.002248981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403500 0.000458817 -0.003704484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664891 0.001990951 0.004294634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431392 0.001640922 -0.001642973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336449 -0.000243052 -0.000610243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001018215 -0.001991191 0.002550396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096614 -0.000199600 -0.001633763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001570488 -0.003628275 0.002601264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291777 -0.000656731 0.003932754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538928 0.002921480 -0.002938221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213858 -0.002765514 0.003652907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884994 -0.001258189 -0.003237721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878686 -0.003918322 0.001084137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004098406 0.002574578 0.000899231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001215717 0.003264532 -0.002832074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003472438 -0.002494507 0.002572603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900928 -0.004173975 -0.000028643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005257416 0.001153948 -0.000634662</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084429918</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013396459</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">-1458.49464892598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466904688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020120903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466882918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466915679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466918588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466919072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466919139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466919141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49466919151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1458.49466919</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">1.450963938930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042543194118e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.998194046980e+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>
                     <array dataType="xsd:integer" dictRef="x: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" 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15927.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T14:52:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
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                        </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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  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">1.13256 0.85909 0.98397 0.84715 0.98596 1.30783 1.07165 0.32706 0.41393 0.20580 1.13254 0.85912 0.97796 0.86082 1.32707 1.06078 0.97848 0.41388 0.21585 0.34698 1.17432 0.81392 0.71556 0.66496 0.85887 0.86475 0.89576 0.07178 0.07586 0.20310 1.17432 0.81390 0.71921 0.63878 0.87280 0.86767 0.88480 0.10159 0.05429 0.17237 1.17430 0.81388 0.71647 0.72702 0.86095 0.92359 0.84769 0.07938 0.29969 0.05757 1.17430 0.81391 0.71900 0.72067 0.84994 0.92109 0.86003 0.06344 0.22296 0.10697 1.17475 0.81354 0.79292 0.39946 0.66764 0.88682 0.86513 0.17928 0.06933 0.05038 1.17436 0.81371 0.74174 0.48263 0.87130 0.91844 0.79363 -0.09443 -0.16631 0.21708 1.17437 0.81369 0.74207 0.49293 0.87713 0.91068 0.79006 -0.09339 -0.11551 0.21936 1.17444 0.81362 0.75307 0.50331 0.89597 0.92585 0.73373 -0.10269 -0.13520 0.19440 1.17464 0.81363 0.78702 0.39781 0.91042 0.86166 0.68895 0.18490 0.08203 0.16494 1.17436 0.81367 0.74590 0.53029 0.91064 0.90806 0.77902 -0.06354 -0.08875 0.26604 1.17435 0.81377 0.75043 0.49658 0.91192 0.88821 0.80323 -0.17304 -0.07361 0.12148 1.17435 0.81378 0.74974 0.49639 0.86332 0.86502 0.87619 -0.00391 -0.00087 -0.12627 1.17434 0.81378 0.75013 0.47890 0.85452 0.89182 0.86074 0.03045 -0.07315 -0.07970 1.17433 0.81380 0.74977 0.46157 0.89329 0.85121 0.86354 -0.12898 0.06344 -0.07171 1.17438 0.81392 0.75241 0.56424 0.90331 0.91554 0.79156 0.07844 0.15694 0.23211 1.17438 0.81393 0.75049 0.57221 0.93083 0.89064 0.79035 0.19334 0.07392 0.21811 1.17439 0.81393 0.75144 0.56618 0.86261 0.87423 0.87294 0.12432 0.20203 0.16605 1.17438 0.81398 0.75098 0.56518 0.87701 0.85212 0.88185 0.13646 0.13614 0.21946 1.17438 0.81395 0.75082 0.56436 0.85171 0.90110 0.85877 0.21114 0.06536 0.20698 1.17440 0.81392 0.75499 0.56471 0.82306 0.92324 0.85939 0.14712 0.10087 0.19997 1.17440 0.81396 0.75414 0.56768 0.93580 0.81731 0.85300 0.08461 0.17179 0.19593 1.17439 0.81394 0.75219 0.55869 0.91438 0.83254 0.86216 0.04361 0.21723 0.22373 1.17441 0.81412 0.75443 0.53039 0.93192 0.88838 0.78536 0.16580 -0.00441 0.19578 1.17441 0.81410 0.75320 0.53565 0.91063 0.90582 0.79004 -0.01169 0.14553 0.22839 1.17441 0.81413 0.75475 0.52482 0.86746 0.85361 0.88445 0.12382 0.06681 0.16395 1.17441 0.81412 0.75416 0.53352 0.86271 0.86809 0.87406 0.07673 0.18888 0.09016 1.17441 0.81411 0.75349 0.53449 0.83810 0.91017 0.85878 0.10785 0.10225 0.14704 1.17441 0.81412 0.75507 0.53150 0.84666 0.90058 0.85869 0.20409 -0.00149 0.14671 1.17442 0.81414 0.75504 0.54174 0.91236 0.90423 0.78326 0.04820 0.12078 0.19411 1.17442 0.81415 0.75495 0.54263 0.87700 0.85925 0.86419 0.17456 0.12592 0.06042 1.17441 0.81412 0.75387 0.53438 0.91359 0.83260 0.85969 -0.00924 0.20978 0.16126 1.17441 0.81413 0.75393 0.52507 0.92334 0.82552 0.85822 0.07338 0.15208 0.13207 1.17443 0.81414 0.75618 0.54805 0.83460 0.92202 0.84092 0.13452 0.13874 0.08041 1.17443 0.81415 0.75532 0.54169 0.93549 0.81986 0.84377 0.13700 0.14116 0.08171 0.51476 0.21664 0.51098 0.19093 0.51396 0.16943 0.51269 0.18110 0.51529 0.22279 0.51828 0.24334 0.51569 0.22478 0.51647 0.24684 0.51725 0.25131 0.51416 0.21579 0.51327 0.22292 0.51650 0.23298 0.51576 0.25393 0.51611 0.25830 0.51586 0.25462 0.51571 0.25541 0.51577 0.25396 0.51515 0.25006 0.51566 0.25268 0.51561 0.25267 0.51584 0.25666 0.51614 0.25744 0.51529 0.25033 0.51596 0.25520</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 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 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">-0.134992 -0.173484 -0.338876 -0.299729 -0.500537 -0.452305 0.100745 0.247846 0.188599 0.243493 -0.065994 0.024299 0.286690 0.292280 0.298174 0.329733 -0.382838 -0.408198 -0.408124 -0.407557 -0.398559 -0.361673 -0.368612 -0.392850 -0.236165 -0.246085 -0.228202 -0.236832 -0.240674 -0.230349 -0.248282 -0.247478 -0.244447 -0.232154 -0.244020 -0.244568 0.268596 0.298097 0.316607 0.306210 0.261922 0.238375 0.259533 0.236686 0.231445 0.270051 0.263806 0.250524 0.230304 0.225589 0.229525 0.228879 0.230269 0.234795 0.231655 0.231721 0.227495 0.226416 0.234390 0.228837</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">-4.33036610e-01 -1.58005998e+00 1.29550611e+00</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">-1.1007 -4.0161 3.2928</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.8832 -199.9732 -211.5878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.5266 -4.6240 -10.4684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.9315 -4.1585 -15.7730 -12.5266 -4.6240 -10.4684</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.4483 -100.1451 47.1726 -36.1302 18.2456 -4.4803 5.9331 16.2370 6.5890 -1.5369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15194.0337 -6642.4053 -1411.7216 -87.9486 111.8146 -364.7965 157.6250 332.2081 409.1177 -3434.2316 -2986.5443 -1309.3919 62.8785 32.4657 -61.0764</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">-1458.4946692</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.479E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.656E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.818589,-3.0917265,-11.7268625,-9.3132529,-3.4378282,-7.783036</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C34H24O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4330366 -1.58006 1.2955061</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="-0.09952961"
                        y3="0.18138541"
                        z3="-2.86819876">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018482 0.000015541 0.000058862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006234 -0.000020744 0.000021070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002952 -0.000038831 0.000007320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000034682 0.000022290 -0.000031431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000039091 0.000005951 0.000015113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047095 0.000020934 0.000075254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009805 -0.000022152 -0.000091454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018819 -0.000002051 0.000057227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028128 0.000016506 -0.000056970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021680 -0.000041618 0.000002918</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,35,36,25,26,27,28,29,30,33,34,17,18,19,20,21,22,23,24,13,14,15,16,8,9,10,12,3,5,6,4,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.3,34.3,35.1,36.1/rA:60O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s6s8;s3;s2s4;s10s11;s8;s9;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25s26;s27s28;s23;s24;s29s30;s33s34;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252954</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C34H24O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.09953"
                        y3="0.18139"
                        z3="-2.8682"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.50467"
                        y3="3.32479"
                        z3="-0.28695"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.32145"
                        y3="-0.05548"
                        z3="0.55271"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00069"
                        y3="1.45678"
                        z3="0.33778"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55243"
                        y3="-0.78527"
                        z3="-0.5472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.02518"
                        y3="1.46108"
                        z3="-0.85968"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46449"
                        y3="0.27067"
                        z3="-1.68607"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.03723"
                        y3="-0.57707"
                        z3="-0.21122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31167"
                        y3="0.78127"
                        z3="-0.36544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.82971"
                        y3="-0.17756"
                        z3="0.32107"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.35162"
                        y3="2.10408"
                        z3="-0.00973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.41474"
                        y3="1.05016"
                        z3="0.04149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9177"
                        y3="-1.7154"
                        z3="0.1171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.52539"
                        y3="1.5637"
                        z3="-0.0478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.46322"
                        y3="-1.51537"
                        z3="0.34302"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.84781"
                        y3="1.38464"
                        z3="-0.13805"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.30274"
                        y3="-1.72385"
                        z3="-0.22204"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.37446"
                        y3="-2.87661"
                        z3="0.73998"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3074"
                        y3="1.27317"
                        z3="1.10787"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.91164"
                        y3="2.66781"
                        z3="-0.85981"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.02076"
                        y3="-2.5064"
                        z3="1.26613"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.48135"
                        y3="-1.86756"
                        z3="-0.58968"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.25064"
                        y3="2.31608"
                        z3="-1.1344"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.84042"
                        y3="0.82626"
                        z3="0.71557"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.11182"
                        y3="-2.83855"
                        z3="0.0731"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.18679"
                        y3="-3.99067"
                        z3="1.03966"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.44011"
                        y3="2.04827"
                        z3="1.42821"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.05101"
                        y3="3.43772"
                        z3="-0.54283"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.59569"
                        y3="-3.79477"
                        z3="1.2776"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.0422"
                        y3="-3.15996"
                        z3="-0.58855"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.56157"
                        y3="-3.97679"
                        z3="0.71112"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.82181"
                        y3="3.13285"
                        z3="0.60275"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.61284"
                        y3="2.65303"
                        z3="-1.29115"/>
                  <atom elementType="C"
                        id="a34"
                        x3="6.19872"
                        y3="1.17005"
                        z3="0.56191"/>
                  <atom elementType="C"
                        id="a35"
                        x3="3.60834"
                        y3="-4.12823"
                        z3="0.34873"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.59247"
                        y3="2.08149"
                        z3="-0.4472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.03291"
                        y3="-0.4170"
                        z3="1.55571"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.4402"
                        y3="1.96294"
                        z3="1.21356"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.24234"
                        y3="-1.80795"
                        z3="-0.79554"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.1229"
                        y3="2.43576"
                        z3="-1.35413"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.73657"
                        y3="-0.85932"
                        z3="-0.73366"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.30827"
                        y3="-2.90469"
                        z3="0.99404"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.01497"
                        y3="0.44301"
                        z3="1.75953"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.32916"
                        y3="2.91363"
                        z3="-1.75497"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.24362"
                        y3="-2.25864"
                        z3="1.99881"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.81447"
                        y3="-1.12831"
                        z3="-1.32422"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.49557"
                        y3="2.77518"
                        z3="-1.77842"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.54069"
                        y3="0.13069"
                        z3="1.5069"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.17176"
                        y3="-2.82575"
                        z3="-0.20443"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.74754"
                        y3="-4.87018"
                        z3="1.52369"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.02176"
                        y3="1.81177"
                        z3="2.32631"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.33471"
                        y3="4.27656"
                        z3="-1.18804"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.25433"
                        y3="-4.53712"
                        z3="2.00751"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.81546"
                        y3="-3.41463"
                        z3="-1.32137"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.19316"
                        y3="-4.84287"
                        z3="0.93749"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.70204"
                        y3="3.73518"
                        z3="0.85299"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.9072"
                        y3="3.36767"
                        z3="-2.06769"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.94867"
                        y3="0.73411"
                        z3="1.23147"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.05039"
                        y3="-5.13064"
                        z3="0.35079"/>
                  <atom elementType="H"
                        id="a60"
                        x3="7.64842"
                        y3="2.34885"
                        z3="-0.56704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <formula concise="C34H24O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">440.36259999999965</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/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,35,36,25,26,27,28,29,30,33,34,17,18,19,20,21,22,23,24,13,14,15,16,8,9,10,12,3,5,6,4,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.3,34.3,35.1,36.1/rA:60O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s6s8;s3;s2s4;s10s11;s8;s9;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25s26;s27s28;s23;s24;s29s30;s33s34;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-27085.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=000252954-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">000252954</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 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 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 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 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 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 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">0.000269 0.000069 0.076747 0.022328</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">-2.504394e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3517.7792553276</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">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</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">C34H24O2</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="0.039548"
                                 y3="-0.615636"
                                 z3="2.777186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.59605"
                                 y3="-3.294208"
                                 z3="-0.308247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.29223"
                                 y3="0.134249"
                                 z3="-0.585816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.017644"
                                 y3="-1.402469"
                                 z3="-0.583633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.54617"
                                 y3="0.666954"
                                 z3="0.646813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.948609"
                                 y3="-1.614556"
                                 z3="0.643101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.378668"
                                 y3="-0.541597"
                                 z3="1.61176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.03968"
                                 y3="0.464238"
                                 z3="0.348164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.27326"
                                 y3="-0.909894"
                                 z3="0.311104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.806332"
                                 y3="0.267871"
                                 z3="-0.404028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.400287"
                                 y3="-2.051377"
                                 z3="-0.394642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.433742"
                                 y3="-0.968785"
                                 z3="-0.334999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.962233"
                                 y3="1.610481"
                                 z3="0.230499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.481189"
                                 y3="-1.674584"
                                 z3="-0.066228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.405241"
                                 y3="1.613465"
                                 z3="-0.25484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.881443"
                                 y3="-1.281216"
                                 z3="-0.269094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.329468"
                                 y3="1.525873"
                                 z3="0.626668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.477596"
                                 y3="2.866948"
                                 z3="-0.236313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.32388"
                                 y3="-1.241902"
                                 z3="-1.131213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.801494"
                                 y3="-2.897499"
                                 z3="0.589127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.89552"
                                 y3="2.715099"
                                 z3="-1.000921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.457475"
                                 y3="1.856331"
                                 z3="0.67488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.353605"
                                 y3="-2.335931"
                                 z3="0.559883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.81861"
                                 y3="-0.572854"
                                 z3="-1.072633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.178579"
                                 y3="2.646101"
                                 z3="0.535206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.330162"
                                 y3="3.987105"
                                 z3="-0.332216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.451221"
                                 y3="-1.996425"
                                 z3="-1.51363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.935457"
                                 y3="-3.64758"
                                 z3="0.21109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.437626"
                                 y3="4.008444"
                                 z3="-0.846176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.98591"
                                 y3="3.151705"
                                 z3="0.841039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.687107"
                                 y3="3.882303"
                                 z3="0.049724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.766821"
                                 y3="-3.201869"
                                 z3="-0.842279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.729517"
                                 y3="-2.649678"
                                 z3="0.605962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="6.190653"
                                 y3="-0.893025"
                                 z3="-1.030449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.484669"
                                 y3="4.233189"
                                 z3="0.077221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.653854"
                                 y3="-1.930118"
                                 z3="-0.185505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.052202"
                                 y3="0.630035"
                                 z3="-1.510761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.450327"
                                 y3="-1.787904"
                                 z3="-1.504934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.249736"
                                 y3="1.651198"
                                 z3="1.030326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.998987"
                                 y3="-2.653867"
                                 z3="0.991415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.717355"
                                 y3="0.582475"
                                 z3="1.022798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.425633"
                                 y3="2.965233"
                                 z3="-0.529237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.082985"
                                 y3="-0.316314"
                                 z3="-1.664672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.171475"
                                 y3="-3.253905"
                                 z3="1.41197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.090853"
                                 y3="2.553588"
                                 z3="-1.72796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.842931"
                                 y3="1.027916"
                                 z3="1.276672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.641299"
                                 y3="-2.907962"
                                 z3="1.160777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.464872"
                                 y3="0.221758"
                                 z3="-1.738455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.223567"
                                 y3="2.559667"
                                 z3="0.853305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.93592"
                                 y3="4.94143"
                                 z3="-0.699096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.080329"
                                 y3="-1.648769"
                                 z3="-2.340785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.167731"
                                 y3="-4.58053"
                                 z3="0.736518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.04408"
                                 y3="4.838983"
                                 z3="-1.442588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.786545"
                                 y3="3.319893"
                                 z3="1.569407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.349658"
                                 y3="4.752156"
                                 z3="-0.018298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.642944"
                                 y3="-3.78801"
                                 z3="-1.140745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.077665"
                                 y3="-3.461135"
                                 z3="1.254585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.8972"
                                 y3="-0.340303"
                                 z3="-1.659788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.901512"
                                 y3="5.238293"
                                 z3="0.20463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.720512"
                                 y3="-2.179171"
                                 z3="-0.152345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a36 a60" order="S"/>
                        </bondArray>
                        <formula concise="C34H24O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">440.36259999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24O2/c35-33-28(24-19-11-4-12-20-24)27(23-17-9-3-10-18-23)29-30-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)31(32(29)33)34(30)36/h1-20,29-32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,35,36,25,26,27,28,29,30,33,34,17,18,19,20,21,22,23,24,13,14,15,16,8,9,10,12,3,5,6,4,11,7,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.3,34.3,35.1,36.1/rA:60O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s6s8;s3;s2s4;s10s11;s8;s9;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s25s26;s27s28;s23;s24;s29s30;s33s34;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1735439 0.0767136 0.0575564</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= 28049 LenP2D= 84069.</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= 5.32D-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= 375 375 375 376 377 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">-1458.01787439306</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.16071559439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142841201332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.19270784723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031992252838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1457.00456463670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.188143210535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.35472236224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.350157725547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.30085214173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053870220509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.47733379185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176481650118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49215962653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014825834674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49446907717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002309450647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49479596806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326890886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49480748521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011517150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49453631354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000271171669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49471787368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181560143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49469289021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024983473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49471976447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026874259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49472113886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001374395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49472115655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49472115698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49472115721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1458.49472115727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1458.49472116</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450963829291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042543173405e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.998193928276e+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= 910000000 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= 3.49D-14 1.00D-09 XBig12= 1.55D+03 1.97D+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= 3.49D-14 1.00D-09 XBig12= 4.90D+02 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.49D-14 1.00D-09 XBig12= 1.72D+00 8.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.49D-14 1.00D-09 XBig12= 1.70D-03 2.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">158 vectors produced by pass 4 Test12= 3.49D-14 1.00D-09 XBig12= 3.44D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 5 Test12= 3.49D-14 1.00D-09 XBig12= 2.52D-11 3.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.49D-14 1.00D-09 XBig12= 8.78D-15 9.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 935 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 391.34 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">480.442 1.169 467.676 33.528 -29.460 225.897</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">793.448 3.3231037 .794 99.384 -119.548 475.724</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">PT17381.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T16:05:02.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.77532 -18.75397 -10.00086 -9.98625 -9.94427 -9.93553 -9.93551 -9.93010 -9.92945 -9.92918 -9.92897 -9.92863 -9.92857 -9.92811 -9.92617 -9.92441 -9.92291 -9.92260 -9.92005 -9.91998 -9.91947 -9.91553 -9.91520 -9.91490 -9.91373 -9.91348 -9.91329 -9.91308 -9.91297 -9.91225 -9.91192 -9.90691 -9.90668 -9.90612 -9.90432 -9.90262 -0.97216 -0.94856 -0.84046 -0.80287 -0.78746 -0.78429 -0.78065 -0.76435 -0.71765 -0.70865 -0.70061 -0.69106 -0.68672 -0.68301 -0.68081 -0.67342 -0.66983 -0.64734 -0.61624 -0.60958 -0.57327 -0.56115 -0.55783 -0.55110 -0.55046 -0.54668 -0.54435 -0.54344 -0.50868 -0.49869 -0.49225 -0.49058 -0.47565 -0.47186 -0.44983 -0.44810 -0.44736 -0.43258 -0.42780 -0.41960 -0.41684 -0.41270 -0.40752 -0.40355 -0.40093 -0.39920 -0.39469 -0.38822 -0.38298 -0.38181 -0.37976 -0.37520 -0.37192 -0.37062 -0.36631 -0.36040 -0.35679 -0.34988 -0.34357 -0.34241 -0.33867 -0.33478 -0.33083 -0.32696 -0.32557 -0.31893 -0.31644 -0.31331 -0.31266 -0.30980 -0.30612 -0.30165 -0.30011 -0.29836 -0.27061 -0.26331 -0.24417 -0.24234 -0.23993 -0.23686 -0.23135 -0.22474 -0.21124 -0.20646 -0.20332 -0.19011</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="286">-0.10749 -0.08578 -0.06922 -0.05410 -0.05166 -0.04963 -0.03951 -0.03924 -0.03511 -0.03318 0.00652 0.01708 0.05773 0.08008 0.08187 0.08486 0.09047 0.09314 0.09766 0.09984 0.10061 0.10384 0.10881 0.11430 0.11660 0.11739 0.12491 0.12613 0.12712 0.12918 0.13229 0.13355 0.13367 0.13488 0.13739 0.14168 0.14371 0.14688 0.15018 0.15667 0.15958 0.16410 0.17269 0.17392 0.18203 0.18517 0.18898 0.19041 0.19681 0.20381 0.20593 0.21116 0.21367 0.21421 0.21959 0.22214 0.22325 0.22589 0.23465 0.23786 0.24199 0.24561 0.25122 0.25599 0.26016 0.26509 0.26766 0.27092 0.27784 0.27818 0.28135 0.28341 0.28552 0.29045 0.29386 0.29514 0.29658 0.30346 0.31164 0.31424 0.31693 0.31787 0.32351 0.32502 0.32932 0.33144 0.33427 0.34015 0.34066 0.34775 0.35236 0.35588 0.35786 0.36034 0.36284 0.36428 0.36614 0.36800 0.37033 0.37181 0.37634 0.37910 0.38372 0.38560 0.38622 0.38753 0.39002 0.39222 0.39709 0.39823 0.40337 0.40758 0.40804 0.41163 0.41805 0.42044 0.42171 0.42592 0.42773 0.43192 0.43356 0.43845 0.44093 0.44382 0.44574 0.45138 0.45409 0.46222 0.47104 0.47239 0.47886 0.48549 0.48618 0.49630 0.50231 0.50867 0.51164 0.51503 0.51978 0.52250 0.53056 0.53877 0.54177 0.54625 0.55019 0.55598 0.56592 0.57161 0.57628 0.58077 0.58621 0.59110 0.59732 0.61056 0.61431 0.61711 0.62122 0.62691 0.63053 0.63315 0.64018 0.64101 0.64697 0.65276 0.66108 0.66524 0.67053 0.67372 0.67994 0.68477 0.69281 0.69631 0.70292 0.70979 0.71489 0.72245 0.72822 0.73916 0.74821 0.74976 0.79931 0.82180 0.83525 0.84133 0.85984 0.86022 0.86914 0.88355 0.88543 0.90087 0.90693 0.90999 0.91553 0.92090 0.92283 0.93741 0.94129 0.94478 0.95094 0.95301 0.96638 0.97208 0.97714 0.98132 0.98567 0.99723 1.00604 1.00983 1.02627 1.03755 1.05143 1.05290 1.05923 1.07840 1.08034 1.10068 1.11275 1.11579 1.12444 1.12837 1.13166 1.14444 1.14776 1.17584 1.18612 1.19307 1.20029 1.22069 1.24424 1.25000 1.26301 1.27316 1.27840 1.29227 1.30307 1.30923 1.33033 1.35141 1.36090 1.36490 1.37635 1.42082 1.45298 1.49656 1.50533 1.50932 1.51784 1.57447 1.70845 1.72577 22.26523 22.33965 22.42177 22.42507 22.47639 22.49990 22.53059 22.53997 22.54779 22.55243 22.55608 22.55772 22.58261 22.58422 22.60266 22.60800 22.62405 22.64391 22.65857 22.66372 22.66894 22.68059 22.68173 22.68965 22.69266 22.70965 22.71315 22.72394 22.76714 22.77293 22.78133 22.78258 22.79244 22.81950 41.53602 41.56544</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 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 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">-0.134901 -0.173492 -0.338919 -0.299697 -0.500709 -0.452465 0.100728 0.248009 0.188686 0.243176 -0.065890 0.024496 0.286718 0.292184 0.298628 0.329721 -0.382941 -0.408070 -0.408125 -0.407481 -0.398443 -0.361868 -0.368535 -0.392909 -0.236225 -0.246148 -0.228240 -0.236832 -0.240782 -0.230433 -0.248253 -0.247413 -0.244467 -0.232215 -0.243995 -0.244567 0.268645 0.298118 0.316603 0.306219 0.261962 0.238314 0.259521 0.236722 0.231385 0.270025 0.263775 0.250496 0.230305 0.225615 0.229521 0.228891 0.230291 0.234808 0.231641 0.231684 0.227500 0.226418 0.234376 0.228836</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 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 C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.134901 -0.173492 -0.070274 -0.001579 -0.184106 -0.146246 0.100728 0.248009 0.188686 0.243176 -0.065890 0.024496 0.286718 0.292184 0.298628 0.329721 -0.120979 -0.169756 -0.148604 -0.170759 -0.167058 -0.091843 -0.104760 -0.142413 -0.005920 -0.020533 0.001281 -0.007941 -0.010491 0.004375 -0.016613 -0.015729 -0.016967 -0.005797 -0.009619 -0.015731</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.32603851e-01 1.73882467e+00 -1.02698365e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.80441951e+02 1.16895075e+00 4.67675814e+02 3.35277339e+01 -2.94604087e+01 2.25896899e+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">-0.0006 0.0002 0.0004 1.6238 5.0554 7.5043 19.8542 26.3419 34.7214</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">19.8007 26.2568 34.6862 38.5662 40.5814 45.8228 51.4148 58.2748 60.7446 73.2608 81.6580 98.0824 115.2071 128.9505 167.3626 172.8302 193.6703 199.5510 208.0620 225.9035 255.8115 265.5052 275.3784 319.3297 353.3893 386.0459 399.1774 400.8754 403.7482 404.5225 407.6338 414.2078 453.7676 468.3416 486.2825 513.5358 525.2899 555.0196 568.6787 587.7664 607.5372 613.5401 615.2536 616.2047 617.1439 628.4065 637.0954 669.0461 675.7904 694.5110 697.7308 698.3297 699.5186 700.8422 715.1353 725.8108 759.2744 769.7065 772.1329 787.2489 790.4651 808.2365 841.4833 848.7174 849.6268 850.4653 853.4958 853.9515 887.6450 888.6387 921.2730 922.3006 923.7154 927.6216 942.4562 966.8365 975.1856 976.7452 978.3260 979.3630 984.6390 988.0770 988.4988 989.1307 992.5498 995.1343 995.5458 997.3760 999.5421 1020.4426 1022.7115 1028.0996 1029.2360 1033.1542 1048.5275 1054.1227 1075.8787 1083.3071 1083.9568 1092.6369 1100.1850 1111.9729 1153.3685 1157.9740 1173.4235 1173.6400 1173.7691 1175.2825 1188.5973 1191.9191 1194.9575 1196.1393 1196.5105 1206.1966 1221.7183 1229.3146 1234.3992 1239.0154 1265.1477 1277.2438 1316.8774 1317.8448 1320.1421 1320.6785 1344.0497 1351.6524 1372.0965 1372.9995 1373.8872 1374.5947 1432.3091 1433.9921 1435.3711 1436.4832 1474.1499 1475.8971 1487.5222 1489.6898 1570.1661 1572.3764 1578.6658 1579.9541 1588.0367 1591.2468 1604.8872 1607.1834 1610.6028 1613.3466 1618.8899 1714.7917 3019.4340 3053.2847 3120.4405 3122.0870 3123.3098 3124.2789 3125.3801 3126.1942 3130.8781 3131.4711 3134.2444 3134.6204 3143.1656 3144.2230 3145.6932 3147.4959 3152.9183 3157.2086 3158.7616 3160.3884 3166.8786 3168.9548 3171.1696 3176.4051</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">5.5990 5.4739 4.8101 4.2072 4.3165 5.3409 4.6696 6.0096 5.0341 4.3288 4.8420 10.2966 6.7588 5.4138 5.6260 5.7852 5.5087 5.1142 4.9279 5.8237 6.8078 4.8407 4.9259 6.3652 6.3310 6.0087 2.9080 2.8596 2.8270 2.8764 4.8968 5.4312 4.3323 4.5009 3.8058 4.8851 4.4553 6.3325 3.7578 4.8781 6.6777 6.3255 6.3892 6.4228 6.3369 6.5904 6.9465 5.3461 5.8481 4.0910 1.9083 1.8025 1.8435 1.7248 4.5277 2.6106 3.0787 1.9403 2.3200 2.9819 2.7591 5.0114 3.2247 1.2753 1.2541 2.1663 1.2913 1.8612 4.8891 6.6309 1.4280 1.4632 1.4481 1.4419 3.4485 3.5221 1.3991 1.3931 1.3877 1.4218 5.1400 6.0688 5.6545 5.7333 5.0776 1.3342 1.3229 1.3417 1.3294 2.7676 2.8592 2.4552 2.1899 1.9328 2.3885 2.1695 2.2083 1.6501 1.6492 1.5859 1.6407 2.3477 3.1810 1.8686 1.0541 1.0547 1.0575 1.0591 1.2977 1.1569 1.1232 1.1333 1.1687 1.3590 2.9358 2.2794 1.7218 1.4082 1.6946 1.9294 1.5215 1.5695 1.4279 1.4008 2.9529 2.8706 6.3645 7.0662 5.8774 5.7586 2.3257 2.3733 2.3136 2.3429 2.2098 2.1998 2.4378 2.5089 6.4565 6.1511 5.7656 5.8204 7.4870 8.2710 6.3239 5.9761 6.0333 6.6084 10.1129 11.7549 1.0849 1.0865 1.0878 1.0877 1.0858 1.0848 1.0868 1.0886 1.0875 1.0878 1.0876 1.0885 1.0930 1.0924 1.0928 1.0941 1.0962 1.0958 1.0960 1.0984 1.1016 1.1002 1.1004 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0013 0.0022 0.0034 0.0037 0.0042 0.0066 0.0073 0.0120 0.0109 0.0137 0.0190 0.0584 0.0529 0.0530 0.0928 0.1018 0.1217 0.1200 0.1257 0.1751 0.2625 0.2010 0.2201 0.3824 0.4658 0.5276 0.2730 0.2708 0.2715 0.2773 0.4794 0.5490 0.5256 0.5817 0.5302 0.7590 0.7243 1.1493 0.7160 0.9929 1.4522 1.4029 1.4250 1.4369 1.4220 1.5334 1.6612 1.4099 1.5736 1.1626 0.5474 0.5179 0.5315 0.4992 1.3643 0.8103 1.0457 0.6773 0.8149 1.0889 1.0158 1.9288 1.3453 0.5412 0.5334 0.9232 0.5542 0.7997 2.2696 3.0851 0.7141 0.7333 0.7280 0.7310 1.8047 1.9398 0.7839 0.7831 0.7826 0.8035 2.9361 3.4909 3.2553 3.3049 2.9472 0.7785 0.7725 0.7863 0.7825 1.6980 1.7620 1.5290 1.3668 1.2155 1.5472 1.4204 1.5060 1.1409 1.1417 1.1155 1.1701 1.7103 2.4931 1.4763 0.8551 0.8560 0.8584 0.8619 1.0801 0.9684 0.9450 0.9554 0.9858 1.1650 2.5818 2.0295 1.5458 1.2737 1.5981 1.8545 1.5545 1.6060 1.4662 1.4395 3.1429 3.0900 7.0596 7.8483 6.5364 6.4109 2.8110 2.8754 2.8084 2.8484 2.8293 2.8233 3.1782 3.2804 9.3786 8.9601 8.4660 8.5603 11.1244 12.3390 9.5967 9.0949 9.2210 10.1345 15.6157 20.3653 5.8277 5.9677 6.2404 6.2465 6.2407 6.2385 6.2545 6.2683 6.2805 6.2847 6.2950 6.3014 6.3622 6.3629 6.3714 6.3859 6.4206 6.4353 6.4431 6.4640 6.5092 6.5098 6.5202 6.5232</array>
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